From 73304ab35bff17ddfc006eea9b908b9887e3e242 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 29 Jan 2026 12:36:47 -0500 Subject: [PATCH 001/139] first draft --- examples/PACKAGES/colvars/in.peptide-colvars | 2 +- src/COLVARS/fix_colvars.cpp | 9 +++++++++ src/COLVARS/fix_colvars.h | 1 + 3 files changed, 11 insertions(+), 1 deletion(-) diff --git a/examples/PACKAGES/colvars/in.peptide-colvars b/examples/PACKAGES/colvars/in.peptide-colvars index 9ec708827c6..fdc3e2cdf3d 100644 --- a/examples/PACKAGES/colvars/in.peptide-colvars +++ b/examples/PACKAGES/colvars/in.peptide-colvars @@ -34,7 +34,7 @@ fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 #dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz #dump_modify 1 sort id -thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo_style custom step temp etotal pe ke epair ebond f_2 f_2[1] thermo 10 diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 3063b133680..ed27507e3df 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -90,6 +90,8 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : ++instances; scalar_flag = 1; + vector_flag = 1; + size_vector = 1; global_freq = 1; nevery = 1; extscalar = 1; @@ -921,6 +923,13 @@ double FixColvars::compute_scalar() return energy; } +/* ---------------------------------------------------------------------- */ + +double FixColvars::compute_vector(int i) +{ + return 99.0; +} + /* ---------------------------------------------------------------------- */ /* local memory usage. approximately. */ double FixColvars::memory_usage() diff --git a/src/COLVARS/fix_colvars.h b/src/COLVARS/fix_colvars.h index 40872d5bd9f..34e2d267d5d 100644 --- a/src/COLVARS/fix_colvars.h +++ b/src/COLVARS/fix_colvars.h @@ -59,6 +59,7 @@ class FixColvars : public Fix { void end_of_step() override; void post_run() override; double compute_scalar() override; + double compute_vector(int) override; double memory_usage() override; void write_restart(FILE *) override; From f43452be5f84acf4259525836232100626c7fb4c Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 29 Jan 2026 12:39:04 -0500 Subject: [PATCH 002/139] dont scale colvars values by number of atoms --- src/COLVARS/fix_colvars.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index ed27507e3df..2689fd4d1b2 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -92,6 +92,7 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : scalar_flag = 1; vector_flag = 1; size_vector = 1; + extvector = 0; // dont scale colvars values by number of atoms global_freq = 1; nevery = 1; extscalar = 1; From 3425f54ced990757b6c2222b5b792db094ed7af8 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 29 Jan 2026 13:49:25 -0500 Subject: [PATCH 003/139] Update in.peptide-colvars --- examples/PACKAGES/colvars/in.peptide-colvars | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/PACKAGES/colvars/in.peptide-colvars b/examples/PACKAGES/colvars/in.peptide-colvars index fdc3e2cdf3d..06f68a3016a 100644 --- a/examples/PACKAGES/colvars/in.peptide-colvars +++ b/examples/PACKAGES/colvars/in.peptide-colvars @@ -34,7 +34,7 @@ fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 #dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz #dump_modify 1 sort id -thermo_style custom step temp etotal pe ke epair ebond f_2 f_2[1] +thermo_style custom step temp etotal pe ke epair ebond f_2 f_2[*] thermo 10 From e6ac159b209a68d9a1bd3e981c55c60a26204223 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 29 Jan 2026 14:04:03 -0500 Subject: [PATCH 004/139] Update in.peptide-colvars --- examples/PACKAGES/colvars/in.peptide-colvars | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/PACKAGES/colvars/in.peptide-colvars b/examples/PACKAGES/colvars/in.peptide-colvars index 06f68a3016a..311f15974d0 100644 --- a/examples/PACKAGES/colvars/in.peptide-colvars +++ b/examples/PACKAGES/colvars/in.peptide-colvars @@ -34,7 +34,7 @@ fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 #dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz #dump_modify 1 sort id -thermo_style custom step temp etotal pe ke epair ebond f_2 f_2[*] +thermo_style custom step temp etotal pe ke epair ebond f_2 f_2[1] f_2[2] thermo 10 From 9439fb0910fc2e7723ee6374a02b502de8d4b350 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 29 Jan 2026 14:05:05 -0500 Subject: [PATCH 005/139] second draft --- src/COLVARS/fix_colvars.cpp | 17 +++++++++++++---- 1 file changed, 13 insertions(+), 4 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 2689fd4d1b2..80d723240c6 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -47,6 +47,7 @@ #include "colvarproxy_lammps.h" #include "colvars_memstream.h" #include "colvarscript.h" +#include "colvar.h" #include @@ -90,12 +91,13 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : ++instances; scalar_flag = 1; + extscalar = 1; vector_flag = 1; - size_vector = 1; + size_vector_variable = 1; + //size_vector = 0; // size_vector will be known after setup extvector = 0; // dont scale colvars values by number of atoms global_freq = 1; nevery = 1; - extscalar = 1; restart_global = 1; energy_global_flag = 1; @@ -277,7 +279,9 @@ void FixColvars::init() proxy->set_replicas_mpi_communicator(root2root); } } -#endif +#endif // defined(COLVARS_MPI) + + } @@ -461,6 +465,10 @@ void FixColvars::setup(int vflag) proxy->parse_module_config(); } + proxy->parse_module_config(); + size_vector = proxy->colvars->num_variables(); + utils::logmesg(lmp, "*** constructor size_vector {}\n", size_vector); + init_taglist(); // determine size of comm buffer @@ -928,7 +936,8 @@ double FixColvars::compute_scalar() double FixColvars::compute_vector(int i) { - return 99.0; + auto *variables = proxy->colvars->variables(); + return (*variables)[i]->value(); } /* ---------------------------------------------------------------------- */ From 43d48749590effc9a2d14a74dc93c337a914bb15 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 29 Jan 2026 14:13:49 -0500 Subject: [PATCH 006/139] third draft --- src/COLVARS/fix_colvars.cpp | 17 +++++++++++------ 1 file changed, 11 insertions(+), 6 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 80d723240c6..fd08165d36d 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -463,11 +463,11 @@ void FixColvars::setup(int vflag) if (me == 0) { setup_io(); proxy->parse_module_config(); + size_vector = proxy->colvars->num_variables(); } - - proxy->parse_module_config(); - size_vector = proxy->colvars->num_variables(); - utils::logmesg(lmp, "*** constructor size_vector {}\n", size_vector); + + MPI_Bcast(&size_vector, 1, MPI_INT, 0, world); + utils::logmesg(lmp, "*** [rank {}] size_vector {}\n", me, size_vector); init_taglist(); @@ -936,8 +936,13 @@ double FixColvars::compute_scalar() double FixColvars::compute_vector(int i) { - auto *variables = proxy->colvars->variables(); - return (*variables)[i]->value(); + double value; + if (comm->me == 0) { + auto *variables = proxy->colvars->variables(); + value = (*variables)[i]->value(); + } + MPI_Bcast(&value, 1, MPI_DOUBLE, 0, world); + return value; } /* ---------------------------------------------------------------------- */ From a31bec20cc8bcfbd670f790b9001e5fdc0803cf7 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 29 Jan 2026 14:28:53 -0500 Subject: [PATCH 007/139] update size_vector in case fix_modify changed number of colvars --- src/COLVARS/fix_colvars.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index fd08165d36d..20ab961338f 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -372,6 +372,9 @@ int FixColvars::modify_param(int narg, char **arg) int return_code = parse_fix_arguments(narg, arg, false); if (return_code >= 0) { + // update size_vector in case fix_modify changed number of colvars + if (comm->me == 0) size_vector = proxy->colvars->num_variables(); + MPI_Bcast(&size_vector, 1, MPI_INT, 0, world); // A fix colvars argument was detected, return directly return return_code; } From 616799737c5242eaa0f5d8a11099f88c24cfa662 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 29 Jan 2026 14:29:07 -0500 Subject: [PATCH 008/139] cleanup --- src/COLVARS/fix_colvars.cpp | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 20ab961338f..1320a04d706 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -94,7 +94,6 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : extscalar = 1; vector_flag = 1; size_vector_variable = 1; - //size_vector = 0; // size_vector will be known after setup extvector = 0; // dont scale colvars values by number of atoms global_freq = 1; nevery = 1; @@ -468,9 +467,7 @@ void FixColvars::setup(int vflag) proxy->parse_module_config(); size_vector = proxy->colvars->num_variables(); } - MPI_Bcast(&size_vector, 1, MPI_INT, 0, world); - utils::logmesg(lmp, "*** [rank {}] size_vector {}\n", me, size_vector); init_taglist(); From a7c5227c151a6ec7b9fe6d1f98680b8432bcac9e Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 29 Jan 2026 18:58:36 -0500 Subject: [PATCH 009/139] get_thermo_colname --- src/COLVARS/fix_colvars.cpp | 29 +++++++++++++++++++++++++++++ src/COLVARS/fix_colvars.h | 1 + 2 files changed, 30 insertions(+) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 1320a04d706..d9f699991db 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -41,6 +41,7 @@ #if defined(COLVARS_MPI) #include "universe.h" #endif +#include "thermo.h" #include "update.h" #include "colvarmodule.h" @@ -92,9 +93,13 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : scalar_flag = 1; extscalar = 1; + vector_flag = 1; + size_vector = 0; size_vector_variable = 1; extvector = 0; // dont scale colvars values by number of atoms + thermo_modify_colname = 1; + global_freq = 1; nevery = 1; restart_global = 1; @@ -468,6 +473,7 @@ void FixColvars::setup(int vflag) size_vector = proxy->colvars->num_variables(); } MPI_Bcast(&size_vector, 1, MPI_INT, 0, world); + output->thermo->colname_auto(); init_taglist(); @@ -945,6 +951,29 @@ double FixColvars::compute_vector(int i) return value; } +/* ---------------------------------------------------------------------- */ + +std::string FixColvars::get_thermo_colname(int i) +{ + std::string name; + int name_length; + if (comm->me == 0) { + auto *variables = proxy->colvars->variables(); + if ( i < variables->size() ) { + name = (*variables)[i]->name; + name_length = name.length(); + } else { + name = ""; + name_length = 0; + } + + } + MPI_Bcast(&name_length, 1, MPI_INT, 0, world); + MPI_Bcast(name.data(), name_length, MPI_CHAR, 0, world); + //utils::logmesg(lmp, "*** [rank {}] get_thermo_colname({}) {} {}\n", comm->me, i, name, name_length); + return name; +} + /* ---------------------------------------------------------------------- */ /* local memory usage. approximately. */ double FixColvars::memory_usage() diff --git a/src/COLVARS/fix_colvars.h b/src/COLVARS/fix_colvars.h index 34e2d267d5d..054d9efed33 100644 --- a/src/COLVARS/fix_colvars.h +++ b/src/COLVARS/fix_colvars.h @@ -60,6 +60,7 @@ class FixColvars : public Fix { void post_run() override; double compute_scalar() override; double compute_vector(int) override; + std::string get_thermo_colname(int) override; double memory_usage() override; void write_restart(FILE *) override; From 4b12116e60333265c04d1a77ab7f2af34b516678 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 29 Jan 2026 19:00:14 -0500 Subject: [PATCH 010/139] allow friend class FixColvars to call colname_auto() --- src/thermo.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/thermo.h b/src/thermo.h index e2ef7de2669..8d896ca46b8 100644 --- a/src/thermo.h +++ b/src/thermo.h @@ -23,6 +23,7 @@ namespace LAMMPS_NS { class Thermo : protected Pointers { friend class MinCG; // accesses compute_pe friend class DumpExtXYZ; // accesses compute_temp, compute_press, compute_pe + friend class FixColvars; // accesses colname_auto public: char *style; int normflag; // 0 if do not normalize by atoms, 1 if normalize From 68d0584e32628f1adf96b7a59a393bb47a419abf Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 29 Jan 2026 19:01:58 -0500 Subject: [PATCH 011/139] thermo_modify colname auto --- examples/PACKAGES/colvars/in.peptide-colvars | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/examples/PACKAGES/colvars/in.peptide-colvars b/examples/PACKAGES/colvars/in.peptide-colvars index 311f15974d0..a7483f14fca 100644 --- a/examples/PACKAGES/colvars/in.peptide-colvars +++ b/examples/PACKAGES/colvars/in.peptide-colvars @@ -34,9 +34,9 @@ fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 #dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz #dump_modify 1 sort id -thermo_style custom step temp etotal pe ke epair ebond f_2 f_2[1] f_2[2] -thermo 10 - +thermo_style custom step temp etotal pe ke epair ebond f_2 f_2[1] f_2[2] +thermo_modify colname auto +thermo 10 run 100 From f72a609a2fa959d8cff8ad1302ad49353f37103f Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 29 Jan 2026 19:06:34 -0500 Subject: [PATCH 012/139] resize name on mpi rank > 0 --- src/COLVARS/fix_colvars.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index d9f699991db..8ff6785b602 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -969,8 +969,8 @@ std::string FixColvars::get_thermo_colname(int i) } MPI_Bcast(&name_length, 1, MPI_INT, 0, world); + if (comm->me > 0) name.resize(name_length); MPI_Bcast(name.data(), name_length, MPI_CHAR, 0, world); - //utils::logmesg(lmp, "*** [rank {}] get_thermo_colname({}) {} {}\n", comm->me, i, name, name_length); return name; } From 97b315d94f77bec83c4ce8499fe6628233d82635 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 29 Jan 2026 19:10:29 -0500 Subject: [PATCH 013/139] formatting CV(name) and name CV(Energy) for scalar --- src/COLVARS/fix_colvars.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 8ff6785b602..e5db1450b37 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -955,12 +955,13 @@ double FixColvars::compute_vector(int i) std::string FixColvars::get_thermo_colname(int i) { + if (i==-1) return "CV(Energy)"; std::string name; int name_length; if (comm->me == 0) { auto *variables = proxy->colvars->variables(); if ( i < variables->size() ) { - name = (*variables)[i]->name; + name = "CV(" + (*variables)[i]->name + ")"; name_length = name.length(); } else { name = ""; From 687c3bdaf1c479fd4a0fcb698a359d8ebde70a1d Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 29 Jan 2026 19:29:25 -0500 Subject: [PATCH 014/139] add global vector and thermo_modify colname auto --- doc/src/fix_colvars.rst | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index 21a9d067142..62d4969cb6b 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -168,6 +168,14 @@ Aside from the state information in a ".colvars.state" file, other are produced by Colvars depending on the type of simulation. For this reason, the "output" keyword is required for fix colvars. +.. versionadded:: ??? + +This fix computes a global vector of the current values of each colvar, +and supports automatically generated thermo column names when +using :doc:`thermo_modify colname auto `. The thermo column +names are "CV(Energy)" for the global scalar and "CV()" of each colvar +as defined by the Colvars configuration for the global vector. + Controlling Colvars via `fix_modify` """""""""""""""""""""""""""""""""""" From b70d0fd6959f922af03088e31cfaaab1a7a2c754 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 29 Jan 2026 19:44:15 -0500 Subject: [PATCH 015/139] whitespace --- src/COLVARS/fix_colvars.cpp | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index e5db1450b37..3b5f47b5fee 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -93,13 +93,13 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : scalar_flag = 1; extscalar = 1; - + vector_flag = 1; size_vector = 0; size_vector_variable = 1; extvector = 0; // dont scale colvars values by number of atoms thermo_modify_colname = 1; - + global_freq = 1; nevery = 1; restart_global = 1; @@ -955,7 +955,7 @@ double FixColvars::compute_vector(int i) std::string FixColvars::get_thermo_colname(int i) { - if (i==-1) return "CV(Energy)"; + if (i == -1) return "CV(Energy)"; std::string name; int name_length; if (comm->me == 0) { @@ -967,7 +967,6 @@ std::string FixColvars::get_thermo_colname(int i) name = ""; name_length = 0; } - } MPI_Bcast(&name_length, 1, MPI_INT, 0, world); if (comm->me > 0) name.resize(name_length); From 57bd84761ce07cf0192a19c2413406b622609f79 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 30 Jan 2026 07:27:17 -0500 Subject: [PATCH 016/139] same convention as existing fixes requested by @jrgissing --- src/COLVARS/fix_colvars.cpp | 22 ++++++++++------------ 1 file changed, 10 insertions(+), 12 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 3b5f47b5fee..5d3a3cf026f 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -940,12 +940,12 @@ double FixColvars::compute_scalar() /* ---------------------------------------------------------------------- */ -double FixColvars::compute_vector(int i) +double FixColvars::compute_vector(int n) { double value; if (comm->me == 0) { auto *variables = proxy->colvars->variables(); - value = (*variables)[i]->value(); + value = (*variables)[n]->value(); } MPI_Bcast(&value, 1, MPI_DOUBLE, 0, world); return value; @@ -953,21 +953,19 @@ double FixColvars::compute_vector(int i) /* ---------------------------------------------------------------------- */ -std::string FixColvars::get_thermo_colname(int i) +std::string FixColvars::get_thermo_colname(int n) { - if (i == -1) return "CV(Energy)"; + // scalar value if n == -1 + if (n == -1) return fmt::format("f_{}:energy",id); std::string name; - int name_length; if (comm->me == 0) { auto *variables = proxy->colvars->variables(); - if ( i < variables->size() ) { - name = "CV(" + (*variables)[i]->name + ")"; - name_length = name.length(); - } else { - name = ""; - name_length = 0; - } + if ( n < variables->size() ) + name = fmt::format("f_{}:{}[{}]", id, (*variables)[n]->name, n+1); + else + name = "none"; } + int name_length = name.length(); MPI_Bcast(&name_length, 1, MPI_INT, 0, world); if (comm->me > 0) name.resize(name_length); MPI_Bcast(name.data(), name_length, MPI_CHAR, 0, world); From 117971703d1fa04c5d0110a7bd5714c7ea8133bb Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 30 Jan 2026 07:35:58 -0500 Subject: [PATCH 017/139] update sentence colname auto --- doc/src/fix_colvars.rst | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index 62d4969cb6b..91067266e45 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -170,11 +170,11 @@ reason, the "output" keyword is required for fix colvars. .. versionadded:: ??? -This fix computes a global vector of the current values of each colvar, -and supports automatically generated thermo column names when -using :doc:`thermo_modify colname auto `. The thermo column -names are "CV(Energy)" for the global scalar and "CV()" of each colvar -as defined by the Colvars configuration for the global vector. +This fix computes a global vector of the current values of each colvar. This +fix supports automatically generated thermo column names when using +:doc:`thermo_modify colname auto `. The thermo column names +are “f_”, followed by the fix ID, followed by a colon, followed by the colvar +name as defined by the Colvars configuration, followed by the global vector index. Controlling Colvars via `fix_modify` From 48e1263dfde1089b71b7a6e9fb23464fe71fcb84 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 30 Jan 2026 15:07:09 -0500 Subject: [PATCH 018/139] ascii quotes (copilot) --- doc/src/fix_colvars.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index 91067266e45..63af523f73b 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -173,7 +173,7 @@ reason, the "output" keyword is required for fix colvars. This fix computes a global vector of the current values of each colvar. This fix supports automatically generated thermo column names when using :doc:`thermo_modify colname auto `. The thermo column names -are “f_”, followed by the fix ID, followed by a colon, followed by the colvar +are "f_", followed by the fix ID, followed by a colon, followed by the colvar name as defined by the Colvars configuration, followed by the global vector index. From 6e83d1a65b82ffc275ba8d6aa561b0858793e7ef Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 30 Jan 2026 15:07:58 -0500 Subject: [PATCH 019/139] ??? -> TBD (copilot) --- doc/src/fix_colvars.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index 63af523f73b..544f899017f 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -168,7 +168,7 @@ Aside from the state information in a ".colvars.state" file, other are produced by Colvars depending on the type of simulation. For this reason, the "output" keyword is required for fix colvars. -.. versionadded:: ??? +.. versionadded:: TBD This fix computes a global vector of the current values of each colvar. This fix supports automatically generated thermo column names when using From 49a421cd8f528dc8673f897b33af1ece61066681 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 30 Jan 2026 16:32:37 -0500 Subject: [PATCH 020/139] compute_vector() -> compute_array() --- src/COLVARS/fix_colvars.cpp | 48 +++++++++++++++++++++---------------- src/COLVARS/fix_colvars.h | 4 +++- 2 files changed, 31 insertions(+), 21 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 5d3a3cf026f..40029563da5 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -94,10 +94,9 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : scalar_flag = 1; extscalar = 1; - vector_flag = 1; - size_vector = 0; - size_vector_variable = 1; - extvector = 0; // dont scale colvars values by number of atoms + array_flag = 1; + size_array_rows_variable = 1; + extarray = 0; // dont scale colvars values by number of atoms thermo_modify_colname = 1; global_freq = 1; @@ -284,8 +283,6 @@ void FixColvars::init() } } #endif // defined(COLVARS_MPI) - - } @@ -364,6 +361,12 @@ void FixColvars::init_taglist() MPI_Bcast(taglist, num_coords, MPI_LMP_TAGINT, 0, world); } +void FixColvars::update_colvars() +{ + if (comm->me == 0) size_array_rows = proxy->colvars->num_variables(); + MPI_Bcast(&size_array_rows, 1, MPI_INT, 0, world); + output->thermo->colname_auto(); +} int FixColvars::modify_param(int narg, char **arg) { @@ -376,9 +379,8 @@ int FixColvars::modify_param(int narg, char **arg) int return_code = parse_fix_arguments(narg, arg, false); if (return_code >= 0) { - // update size_vector in case fix_modify changed number of colvars - if (comm->me == 0) size_vector = proxy->colvars->num_variables(); - MPI_Bcast(&size_vector, 1, MPI_INT, 0, world); + // update colvars in case fix_modify changed them + update_colvars(); // A fix colvars argument was detected, return directly return return_code; } @@ -470,10 +472,8 @@ void FixColvars::setup(int vflag) if (me == 0) { setup_io(); proxy->parse_module_config(); - size_vector = proxy->colvars->num_variables(); } - MPI_Bcast(&size_vector, 1, MPI_INT, 0, world); - output->thermo->colname_auto(); + update_colvars(); init_taglist(); @@ -940,12 +940,20 @@ double FixColvars::compute_scalar() /* ---------------------------------------------------------------------- */ -double FixColvars::compute_vector(int n) +double FixColvars::compute_array(int m, int n) { - double value; + double value = 0.0; if (comm->me == 0) { - auto *variables = proxy->colvars->variables(); - value = (*variables)[n]->value(); + const auto& variables = *proxy->colvars->variables(); + if (m >= variables.size()) + error->all(FLERR, "f_{}[{}][{}] out-of-bounds: {} collective variables available.", + id, m+1, n+1, variables.size()); + + const auto& variable = variables[m]->value(); + if (n >= variable.size()) + error->all(FLERR, "f_{}[{}][{}] out-of-bounds: collective variable {} has size {}.", + id, m+1, n+1, get_thermo_colname(m), variable.size()); + value = variable[n]; } MPI_Bcast(&value, 1, MPI_DOUBLE, 0, world); return value; @@ -953,15 +961,15 @@ double FixColvars::compute_vector(int n) /* ---------------------------------------------------------------------- */ -std::string FixColvars::get_thermo_colname(int n) +std::string FixColvars::get_thermo_colname(int m) { // scalar value if n == -1 - if (n == -1) return fmt::format("f_{}:energy",id); + if (m == -1) return fmt::format("f_{}:energy", id); std::string name; if (comm->me == 0) { auto *variables = proxy->colvars->variables(); - if ( n < variables->size() ) - name = fmt::format("f_{}:{}[{}]", id, (*variables)[n]->name, n+1); + if ( m < variables->size() ) + name = fmt::format("f_{}:{}[{}]", id, (*variables)[m]->name, m+1); else name = "none"; } diff --git a/src/COLVARS/fix_colvars.h b/src/COLVARS/fix_colvars.h index 054d9efed33..23bcc64216a 100644 --- a/src/COLVARS/fix_colvars.h +++ b/src/COLVARS/fix_colvars.h @@ -59,7 +59,7 @@ class FixColvars : public Fix { void end_of_step() override; void post_run() override; double compute_scalar() override; - double compute_vector(int) override; + double compute_array(int, int) override; std::string get_thermo_colname(int) override; double memory_usage() override; @@ -110,6 +110,8 @@ class FixColvars : public Fix { /// \param arg Array of strings /// \param fix_constructor If false, try Colvars commands if LAMMPS ones fail int parse_fix_arguments(int narg, char **arg, bool fix_constructor = true); + + void update_colvars(); // update size_array_rows and colname_auto }; } // namespace LAMMPS_NS From 2a7d15d3bdd3a29791f459a4a53003a04552802b Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 30 Jan 2026 17:10:26 -0500 Subject: [PATCH 021/139] add distanceVec colvar to test compute_array() --- examples/PACKAGES/colvars/in.peptide-colvars | 3 ++- examples/PACKAGES/colvars/peptide.colvars | 13 +++++++++++++ 2 files changed, 15 insertions(+), 1 deletion(-) diff --git a/examples/PACKAGES/colvars/in.peptide-colvars b/examples/PACKAGES/colvars/in.peptide-colvars index a7483f14fca..28ded80e065 100644 --- a/examples/PACKAGES/colvars/in.peptide-colvars +++ b/examples/PACKAGES/colvars/in.peptide-colvars @@ -34,7 +34,8 @@ fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 #dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz #dump_modify 1 sort id -thermo_style custom step temp etotal pe ke epair ebond f_2 f_2[1] f_2[2] +thermo_style custom step temp etotal pe ke epair ebond & + f_2 f_2[1][1] f_2[2][1] f_2[3][1] f_2[3][2] f_2[3][3] thermo_modify colname auto thermo 10 diff --git a/examples/PACKAGES/colvars/peptide.colvars b/examples/PACKAGES/colvars/peptide.colvars index 9cf4400521a..9893f57f236 100644 --- a/examples/PACKAGES/colvars/peptide.colvars +++ b/examples/PACKAGES/colvars/peptide.colvars @@ -29,6 +29,19 @@ colvar { } } +colvar { + name three + + distanceVec { + group1 { + atomNumbers 80 82 83 84 + } + group2 { + atomNumbers 37 + } + } +} + harmonic { name h_pot colvars one two From ac8f8b6bd0217471a68068c928ae1f4ca08d91f1 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 30 Jan 2026 17:19:31 -0500 Subject: [PATCH 022/139] move arse_module_config and update_colvars to post_constructor --- src/COLVARS/fix_colvars.cpp | 38 +++++++++++++++++++++++++++---------- src/COLVARS/fix_colvars.h | 1 + 2 files changed, 29 insertions(+), 10 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 40029563da5..2f05c878c59 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -251,6 +251,14 @@ int FixColvars::setmask() return mask; } +/* ---------------------------------------------------------------------- */ + +void FixColvars::post_constructor() +{ + if (comm->me == 0) proxy->parse_module_config(); + update_colvars(); +} + void FixColvars::init() { @@ -361,12 +369,6 @@ void FixColvars::init_taglist() MPI_Bcast(taglist, num_coords, MPI_LMP_TAGINT, 0, world); } -void FixColvars::update_colvars() -{ - if (comm->me == 0) size_array_rows = proxy->colvars->num_variables(); - MPI_Bcast(&size_array_rows, 1, MPI_INT, 0, world); - output->thermo->colname_auto(); -} int FixColvars::modify_param(int narg, char **arg) { @@ -471,9 +473,7 @@ void FixColvars::setup(int vflag) if (me == 0) { setup_io(); - proxy->parse_module_config(); } - update_colvars(); init_taglist(); @@ -940,6 +940,26 @@ double FixColvars::compute_scalar() /* ---------------------------------------------------------------------- */ +void FixColvars::update_colvars() +{ + int sizes_array[2]; + if (comm->me == 0) { + const auto& variables = *proxy->colvars->variables(); + size_array_rows = variables.size(); + size_array_cols = 0; + for( int i=0; ivalue(); + size_array_cols = std::max(size_array_cols, static_cast(v.size())); + } + sizes_array[0] = size_array_rows; + sizes_array[1] = size_array_cols; + } + MPI_Bcast(sizes_array, 2, MPI_INT, 0, world); + size_array_rows = sizes_array[0]; + size_array_cols = sizes_array[1]; + output->thermo->colname_auto(); +} + double FixColvars::compute_array(int m, int n) { double value = 0.0; @@ -959,8 +979,6 @@ double FixColvars::compute_array(int m, int n) return value; } -/* ---------------------------------------------------------------------- */ - std::string FixColvars::get_thermo_colname(int m) { // scalar value if n == -1 diff --git a/src/COLVARS/fix_colvars.h b/src/COLVARS/fix_colvars.h index 23bcc64216a..af4038019b4 100644 --- a/src/COLVARS/fix_colvars.h +++ b/src/COLVARS/fix_colvars.h @@ -49,6 +49,7 @@ class FixColvars : public Fix { ~FixColvars() override; int setmask() override; + void post_constructor() override; void init() override; void setup(int) override; int modify_param(int, char **) override; From b07d084f5002ae40140bf03ed729e984202f0cd0 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 30 Jan 2026 17:36:30 -0500 Subject: [PATCH 023/139] add array column to compute/fix colname auto --- src/thermo.cpp | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/src/thermo.cpp b/src/thermo.cpp index 3e9ff646818..ee3644c56df 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -1218,13 +1218,19 @@ void Thermo::colname_auto() ArgInfo argi(word); if (argi.get_type() == ArgInfo::COMPUTE) { auto *icompute = modify->get_compute_by_id(argi.get_name()); - if (icompute->thermo_modify_colname) + if (icompute->thermo_modify_colname) { keyword_user[ifield] = icompute->get_thermo_colname(argindex1[ifield]-1); + if ( argi.get_dim() == 2 ) + keyword_user[ifield] += fmt::format("[{}]", argindex2[ifield]); + } } if (argi.get_type() == ArgInfo::FIX) { auto *ifix = modify->get_fix_by_id(argi.get_name()); - if (ifix->thermo_modify_colname) + if (ifix->thermo_modify_colname) { keyword_user[ifield] = ifix->get_thermo_colname(argindex1[ifield]-1); + if ( argi.get_dim() == 2 ) + keyword_user[ifield] += fmt::format("[{}]", argindex2[ifield]); + } } } } From aa189559421ad7c0dbce452416fdb85039c8fbec Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 30 Jan 2026 17:51:45 -0500 Subject: [PATCH 024/139] whitespace --- src/COLVARS/fix_colvars.cpp | 1 - src/COLVARS/fix_colvars.h | 2 +- src/thermo.cpp | 2 +- 3 files changed, 2 insertions(+), 3 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 2f05c878c59..3aca49804b5 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -968,7 +968,6 @@ double FixColvars::compute_array(int m, int n) if (m >= variables.size()) error->all(FLERR, "f_{}[{}][{}] out-of-bounds: {} collective variables available.", id, m+1, n+1, variables.size()); - const auto& variable = variables[m]->value(); if (n >= variable.size()) error->all(FLERR, "f_{}[{}][{}] out-of-bounds: collective variable {} has size {}.", diff --git a/src/COLVARS/fix_colvars.h b/src/COLVARS/fix_colvars.h index af4038019b4..d09aa7bedad 100644 --- a/src/COLVARS/fix_colvars.h +++ b/src/COLVARS/fix_colvars.h @@ -111,7 +111,7 @@ class FixColvars : public Fix { /// \param arg Array of strings /// \param fix_constructor If false, try Colvars commands if LAMMPS ones fail int parse_fix_arguments(int narg, char **arg, bool fix_constructor = true); - + void update_colvars(); // update size_array_rows and colname_auto }; diff --git a/src/thermo.cpp b/src/thermo.cpp index ee3644c56df..dd9ef762494 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -1221,7 +1221,7 @@ void Thermo::colname_auto() if (icompute->thermo_modify_colname) { keyword_user[ifield] = icompute->get_thermo_colname(argindex1[ifield]-1); if ( argi.get_dim() == 2 ) - keyword_user[ifield] += fmt::format("[{}]", argindex2[ifield]); + keyword_user[ifield] += fmt::format("[{}]", argindex2[ifield]); } } if (argi.get_type() == ArgInfo::FIX) { From 77ab15ed66cbdf92590bc83e5412454dee5859fb Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 30 Jan 2026 17:54:50 -0500 Subject: [PATCH 025/139] update doc for global array instead of global vector --- doc/src/fix_colvars.rst | 13 +++++++++---- 1 file changed, 9 insertions(+), 4 deletions(-) diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index 544f899017f..be3a609d343 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -170,11 +170,16 @@ reason, the "output" keyword is required for fix colvars. .. versionadded:: TBD -This fix computes a global vector of the current values of each colvar. This -fix supports automatically generated thermo column names when using +This fix computes a global array of the current values of each collective variable, +with `f_id[I][1]` for a scalar-valued collective variable and `f_id[I][1], ..., f_id[I][N]` +for a vector-valued collective variable. The number of rows of the global array is equal +to the number of collective variables. + +This fix supports automatically generated thermo column names when using :doc:`thermo_modify colname auto `. The thermo column names -are "f_", followed by the fix ID, followed by a colon, followed by the colvar -name as defined by the Colvars configuration, followed by the global vector index. +are "f_", followed by the fix ID, followed by a colon, followed by the collective +variable name as defined by the Colvars configuration, followed by the global +array row and column indices. Controlling Colvars via `fix_modify` From 1f928c711f551639975324da6264c6331fb6e5d1 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 30 Jan 2026 18:10:14 -0500 Subject: [PATCH 026/139] id->ID and f_ -> f\_ --- doc/src/fix_colvars.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index be3a609d343..c136e959f75 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -171,13 +171,13 @@ reason, the "output" keyword is required for fix colvars. .. versionadded:: TBD This fix computes a global array of the current values of each collective variable, -with `f_id[I][1]` for a scalar-valued collective variable and `f_id[I][1], ..., f_id[I][N]` +with `f_ID[I][1]` for a scalar-valued collective variable and `f_ID[I][1], ..., f_ID[I][N]` for a vector-valued collective variable. The number of rows of the global array is equal to the number of collective variables. This fix supports automatically generated thermo column names when using :doc:`thermo_modify colname auto `. The thermo column names -are "f_", followed by the fix ID, followed by a colon, followed by the collective +are "f\_", followed by the fix ID, followed by a colon, followed by the collective variable name as defined by the Colvars configuration, followed by the global array row and column indices. From 2055a22d86a93882b04a34a5075cc48a0066af3c Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 30 Jan 2026 22:31:14 -0500 Subject: [PATCH 027/139] minimal example to test fix_modify config --- examples/PACKAGES/colvars/in.peptide-colvars | 11 +++++++++++ examples/PACKAGES/colvars/peptide.colvars | 13 ------------- 2 files changed, 11 insertions(+), 13 deletions(-) diff --git a/examples/PACKAGES/colvars/in.peptide-colvars b/examples/PACKAGES/colvars/in.peptide-colvars index 28ded80e065..24a7634f09d 100644 --- a/examples/PACKAGES/colvars/in.peptide-colvars +++ b/examples/PACKAGES/colvars/in.peptide-colvars @@ -27,6 +27,7 @@ fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 shell "rm -f out*.colvars.*" fix 2 all colvars peptide.colvars + fix 2a ref setforce 0.0 0.0 0.0 fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 @@ -34,6 +35,16 @@ fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 #dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz #dump_modify 1 sort id +fix_modify 2 config """ + colvar { + name three + distanceVec { + group1 { atomNumbers 80 82 83 84 } + group2 { atomNumbers 37 } + } + } +""" + thermo_style custom step temp etotal pe ke epair ebond & f_2 f_2[1][1] f_2[2][1] f_2[3][1] f_2[3][2] f_2[3][3] thermo_modify colname auto diff --git a/examples/PACKAGES/colvars/peptide.colvars b/examples/PACKAGES/colvars/peptide.colvars index 9893f57f236..9cf4400521a 100644 --- a/examples/PACKAGES/colvars/peptide.colvars +++ b/examples/PACKAGES/colvars/peptide.colvars @@ -29,19 +29,6 @@ colvar { } } -colvar { - name three - - distanceVec { - group1 { - atomNumbers 80 82 83 84 - } - group2 { - atomNumbers 37 - } - } -} - harmonic { name h_pot colvars one two From 3ca5e6231853bef5864576c0ab9467c110806acd Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 31 Jan 2026 07:55:27 -0500 Subject: [PATCH 028/139] simplify code formatting --- src/COLVARS/fix_colvars.cpp | 262 +++++++----------------------------- 1 file changed, 50 insertions(+), 212 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 3aca49804b5..c560c1a586e 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -84,21 +84,16 @@ int FixColvars::instances = 0; FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (narg < 4) - error->all(FLERR,"Illegal fix colvars command: too few arguments"); - - if (instances > 0) - error->all(FLERR,"Only one colvars fix can be active at a time"); + if (narg < 4) error->all(FLERR,"Illegal fix colvars command: too few arguments"); + if (instances > 0) error->all(FLERR,"Only one colvars fix can be active at a time"); ++instances; scalar_flag = 1; extscalar = 1; - array_flag = 1; size_array_rows_variable = 1; extarray = 0; // dont scale colvars values by number of atoms thermo_modify_colname = 1; - global_freq = 1; nevery = 1; restart_global = 1; @@ -107,11 +102,8 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : root2root = MPI_COMM_NULL; proxy = nullptr; - if (strcmp(arg[3], "none") == 0) { - conf_file = nullptr; - } else { - conf_file = utils::strdup(arg[3]); - } + if (strcmp(arg[3], "none") == 0) conf_file = nullptr; + else conf_file = utils::strdup(arg[3]); rng_seed = 1966; unwrap_flag = 1; @@ -143,12 +135,9 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : proxy->init(); proxy->set_random_seed(rng_seed); proxy->set_target_temperature(t_target); - if (conf_file) { - proxy->add_config("configfile", conf_file); - } + if (conf_file) proxy->add_config("configfile", conf_file); } - - /* storage required to communicate a single coordinate or force. */ + // storage required to communicate a single coordinate or force. size_one = sizeof(struct commdata); } @@ -185,13 +174,10 @@ int FixColvars::parse_fix_arguments(int narg, char **arg, bool fix_constructor) // Valid LAMMPS fix keyword: raise error if it has no argument if (iarg + 1 == narg) { - if (fix_constructor) { - error->all(FLERR, ("Missing argument to keyword \""+ - std::string(arg[iarg]) +"\"")); - } else { - // Error code consistent with Fix::modify_param() - return 0; - } + if (fix_constructor) + error->all(FLERR, ("Missing argument to keyword \""+std::string(arg[iarg]) +"\"")); + else + return 0; // Error code consistent with Fix::modify_param() } } else { @@ -212,14 +198,11 @@ int FixColvars::parse_fix_arguments(int narg, char **arg, bool fix_constructor) } } } - iarg += 2; } - return iarg; } - FixColvars::~FixColvars() { delete[] conf_file; @@ -227,14 +210,9 @@ FixColvars::~FixColvars() delete[] out_name; delete[] tfix_name; delete[] script_args[0]; - memory->sfree(comm_buf); - if (proxy) delete proxy; - - if (root2root != MPI_COMM_NULL) - MPI_Comm_free(&root2root); - + if (root2root != MPI_COMM_NULL) MPI_Comm_free(&root2root); --instances; } @@ -259,22 +237,17 @@ void FixColvars::post_constructor() update_colvars(); } - void FixColvars::init() { const auto me = comm->me; if (atom->tag_enable == 0) error->all(FLERR, "Cannot use fix colvars without atom IDs"); - if (atom->map_style == Atom::MAP_NONE) error->all(FLERR, "Fix colvars requires an atom map, see atom_modify"); - if ((me == 0) && (update->whichflag == 2)) error->warning(FLERR, "Using fix colvars with minimization"); - if (utils::strmatch(update->integrate_style, "^respa")) nlevels_respa = ((Respa *) update->integrate)->nlevels; - if (init_flag) return; init_flag = 1; @@ -282,34 +255,24 @@ void FixColvars::init() if (universe->nworlds > 1) { // create inter root communicator int color = 1; - if (me == 0) { - color = 0; - } + if (me == 0) color = 0; MPI_Comm_split(universe->uworld, color, universe->iworld, &root2root); - if (me == 0) { - proxy->set_replicas_mpi_communicator(root2root); - } + if (me == 0) proxy->set_replicas_mpi_communicator(root2root); } #endif // defined(COLVARS_MPI) } - void FixColvars::set_thermostat_temperature() { if (comm->me == 0) { if (tfix_name) { if (strcmp(tfix_name, "NULL") != 0) { Fix *tstat_fix = modify->get_fix_by_id(tfix_name); - if (!tstat_fix) { - error->one(FLERR, "Could not find thermostat fix ID {}", tfix_name); - } + if (!tstat_fix) error->one(FLERR, "Could not find thermostat fix ID {}", tfix_name); int tmp = 0; auto *tt = reinterpret_cast(tstat_fix->extract("t_target", tmp)); - if (tt) { - t_target = *tt; - } else { - error->one(FLERR, "Fix ID {} is not a thermostat fix", tfix_name); - } + if (tt) t_target = *tt; + else error->one(FLERR, "Fix ID {} is not a thermostat fix", tfix_name); } } } @@ -323,27 +286,19 @@ void FixColvars::init_taglist() const auto me = comm->me; if (me == 0) { - // Number of atoms requested by Colvars num_coords = static_cast(proxy->modify_atom_positions()->size()); - if (proxy->modified_atom_list()) { new_taglist_size = num_coords; proxy->reset_modified_atom_list(); - } else { - new_taglist_size = -1; - } + } else new_taglist_size = -1; } // Broadcast number of colvar atoms; negative means no updates MPI_Bcast(&new_taglist_size, 1, MPI_INT, 0, world); - if (new_taglist_size < 0) { - return; - } - + if (new_taglist_size < 0) return; num_coords = new_taglist_size; - if (taglist) { memory->destroy(taglist); memory->destroy(force_buf); @@ -352,11 +307,8 @@ void FixColvars::init_taglist() memory->create(force_buf, 3*num_coords, "colvars:force_buf"); if (me == 0) { - // Initialize and build hashtable on MPI rank 0 - std::vector const &tl = *(proxy->get_atom_ids()); - idmap.clear(); idmap.reserve(num_coords); for (int i = 0; i < num_coords; ++i) { @@ -369,34 +321,27 @@ void FixColvars::init_taglist() MPI_Bcast(taglist, num_coords, MPI_LMP_TAGINT, 0, world); } - int FixColvars::modify_param(int narg, char **arg) { if (narg >= 100) { error->one(FLERR, "Too many arguments for fix_modify command"); return 2; } - // Parse arguments to fix colvars int return_code = parse_fix_arguments(narg, arg, false); - if (return_code >= 0) { // update colvars in case fix_modify changed them update_colvars(); // A fix colvars argument was detected, return directly return return_code; } - // Any unknown arguments will go through the Colvars scripting interface if (comm->me == 0) { int error_code = COLVARSCRIPT_OK; colvarscript *script = proxy->script; script->set_cmdline_main_cmd("fix_modify " + std::string(id)); - for (int i = 0; i < narg; i++) { - // Substitute LAMMPS variables - char *new_arg = arg[i]; int ncopy = strlen(new_arg) + 1; int nwork = ncopy; @@ -406,59 +351,43 @@ int FixColvars::modify_param(int narg, char **arg) lmp->input->substitute(copy,work,ncopy,nwork,0); memory->sfree(work); new_arg = copy; - script_args[i+1] = reinterpret_cast(new_arg); } - // Run the command through Colvars error_code |= script->run(narg+1, script_args); - std::string const result = proxy->get_error_msgs() + script->str_result(); if (result.size()) utils::logmesg(lmp, result); - + const auto& variables = *proxy->colvars->variables(); // free allocated memory for (int i = 0; i < narg; i++) memory->sfree(script_args[i+1]); return (error_code == COLVARSCRIPT_OK) ? narg : 0; - } else { - // Return without error, don't block Fix::modify_params() return narg; } - return 0; } - void FixColvars::setup_io() { if (comm->me == 0) { proxy->set_input_prefix(std::string(inp_name ? inp_name : "")); - if (proxy->input_prefix().size() > 0) { + if (proxy->input_prefix().size() > 0) proxy->log("Will read input state from file \""+ proxy->input_prefix()+".colvars.state\""); - } - proxy->set_output_prefix(std::string(out_name ? out_name : "")); - // Try to extract a restart prefix from a potential restart command LAMMPS_NS::Output *outp = lmp->output; - if ((outp->restart_every_single > 0) && - (outp->restart1 != nullptr)) { - + if ((outp->restart_every_single > 0) && (outp->restart1 != nullptr)) { proxy->set_default_restart_frequency(outp->restart_every_single); proxy->set_restart_output_prefix(std::string(outp->restart1)); - - } else if ((outp->restart_every_double > 0) && - (outp->restart2a != nullptr)) { - + } else if ((outp->restart_every_double > 0) && (outp->restart2a != nullptr)) { proxy->set_default_restart_frequency(outp->restart_every_double); proxy->set_restart_output_prefix(std::string(outp->restart2a)); } } } - void FixColvars::setup(int vflag) { const tagint * const tag = atom->tag; @@ -467,59 +396,41 @@ void FixColvars::setup(int vflag) int tmp = 0; const auto nlocal = atom->nlocal; const auto me = comm->me; - MPI_Status status; MPI_Request request; - - if (me == 0) { - setup_io(); - } - + if (me == 0) setup_io(); init_taglist(); - // determine size of comm buffer nme=0; for (i=0; i < num_coords; ++i) { const tagint k = atom->map(taglist[i]); - if ((k >= 0) && (k < nlocal)) - ++nme; + if ((k >= 0) && (k < nlocal)) ++nme; } - MPI_Allreduce(&nme,&nmax,1,MPI_INT,MPI_MAX,world); memory->create(comm_buf,nmax,"colvars:comm_buf"); - const double * const * const x = atom->x; const imageint * const image = atom->image; - const double xprd = domain->xprd; const double yprd = domain->yprd; const double zprd = domain->zprd; const double xy = domain->xy; const double xz = domain->xz; const double yz = domain->yz; - if (me == 0) { - std::vector &tp = *(proxy->modify_atom_types()); std::vector &cd = *(proxy->modify_atom_positions()); std::vector &of = *(proxy->modify_atom_total_forces()); std::vector &m = *(proxy->modify_atom_masses()); std::vector &q = *(proxy->modify_atom_charges()); - // store coordinate data in holding array, clear old forces - - for (i=0; imap(taglist[i]); if ((k >= 0) && (k < nlocal)) { - of[i].x = of[i].y = of[i].z = 0.0; - if (unwrap_flag) { const int ix = (image[k] & IMGMASK) - IMGMAX; const int iy = (image[k] >> IMGBITS & IMGMASK) - IMGMAX; const int iz = (image[k] >> IMG2BITS) - IMGMAX; - cd[i].x = x[k][0] + ix * xprd + iy * xy + iz * xz; cd[i].y = x[k][1] + iy * yprd + iz * yz; cd[i].z = x[k][2] + iz * zprd; @@ -528,19 +439,12 @@ void FixColvars::setup(int vflag) cd[i].y = x[k][1]; cd[i].z = x[k][2]; } - if (atom->rmass_flag) { - m[i] = atom->rmass[k]; - } else { - m[i] = atom->mass[type[k]]; - } - if (atom->q_flag) { - q[i] = atom->q[k]; - } + if (atom->rmass_flag) m[i] = atom->rmass[k]; + else m[i] = atom->mass[type[k]]; + if (atom->q_flag) q[i] = atom->q[k]; } } - // loop over procs to receive and apply remote data - for (i=1; i < comm->nprocs; ++i) { int maxbuf = nmax*size_one; MPI_Irecv(comm_buf, maxbuf, MPI_BYTE, i, 0, world, &request); @@ -548,42 +452,32 @@ void FixColvars::setup(int vflag) MPI_Wait(&request, &status); MPI_Get_count(&status, MPI_BYTE, &ndata); ndata /= size_one; - for (int k=0; ksecond; - tp[j] = comm_buf[k].type; - cd[j].x = comm_buf[k].x; cd[j].y = comm_buf[k].y; cd[j].z = comm_buf[k].z; - m[j] = comm_buf[k].m; q[j] = comm_buf[k].q; - of[j].x = of[j].y = of[j].z = 0.0; } } } } else { // me != 0 - // copy coordinate data into communication buffer - nme = 0; for (i=0; imap(taglist[i]); if ((k >= 0) && (k < nlocal)) { - comm_buf[nme].tag = tag[k]; comm_buf[nme].type = type[k]; - if (unwrap_flag) { const int ix = (image[k] & IMGMASK) - IMGMAX; const int iy = (image[k] >> IMGBITS & IMGMASK) - IMGMAX; const int iz = (image[k] >> IMG2BITS) - IMGMAX; - comm_buf[nme].x = x[k][0] + ix * xprd + iy * xy + iz * xz; comm_buf[nme].y = x[k][1] + iy * yprd + iz * yz; comm_buf[nme].z = x[k][2] + iz * zprd; @@ -592,29 +486,18 @@ void FixColvars::setup(int vflag) comm_buf[nme].y = x[k][1]; comm_buf[nme].z = x[k][2]; } - - if (atom->rmass_flag) { - comm_buf[nme].m = atom->rmass[k]; - } else { - comm_buf[nme].m = atom->mass[type[k]]; - } - - if (atom->q_flag) { - comm_buf[nme].q = atom->q[k]; - } - + if (atom->rmass_flag) comm_buf[nme].m = atom->rmass[k]; + else comm_buf[nme].m = atom->mass[type[k]]; + if (atom->q_flag) comm_buf[nme].q = atom->q[k]; ++nme; } } - /* blocking receive to wait until it is our turn to send data. */ + // blocking receive to wait until it is our turn to send data. MPI_Recv(&tmp, 0, MPI_INT, 0, 0, world, MPI_STATUS_IGNORE); MPI_Rsend(comm_buf, nme*size_one, MPI_BYTE, 0, 0, world); } - // run pre-run setup in colvarproxy - if (me == 0) - proxy->setup(); - + if (me == 0) proxy->setup(); // initialize forces if (utils::strmatch(update->integrate_style,"^verlet") || (update->whichflag == 2)) post_force(vflag); @@ -631,18 +514,15 @@ void FixColvars::setup(int vflag) void FixColvars::post_force(int /*vflag*/) { const auto me = comm->me; - // some housekeeping: update status of the proxy as needed. - if (me == 0) { + if (me == 0) if (proxy->want_exit()) error->one(FLERR,"Run aborted on request from colvars module.\n"); - } const tagint * const tag = atom->tag; const double * const * const x = atom->x; double * const * const f = atom->f; const imageint * const image = atom->image; - const double xprd = domain->xprd; const double yprd = domain->yprd; const double zprd = domain->zprd; @@ -650,41 +530,31 @@ void FixColvars::post_force(int /*vflag*/) const double xz = domain->xz; const double yz = domain->yz; const int nlocal = atom->nlocal; - - /* check and potentially grow local communication buffers. */ + // check and potentially grow local communication buffers. int i,nmax_new,nme=0; for (i=0; i < num_coords; ++i) { const tagint k = atom->map(taglist[i]); - if ((k >= 0) && (k < nlocal)) - ++nme; + if ((k >= 0) && (k < nlocal)) ++nme; } - MPI_Allreduce(&nme,&nmax_new,1,MPI_INT,MPI_MAX,world); if (nmax_new > nmax) { nmax = nmax_new; memory->grow(comm_buf,nmax,"colvars:comm_buf"); } - MPI_Status status; MPI_Request request; int tmp = 0; - int ndata =0; - + int ndata = 0; if (me == 0) { - std::vector &cd = *(proxy->modify_atom_positions()); - // store coordinate data - for (i=0; imap(taglist[i]); if ((k >= 0) && (k < nlocal)) { - if (unwrap_flag) { const int ix = (image[k] & IMGMASK) - IMGMAX; const int iy = (image[k] >> IMGBITS & IMGMASK) - IMGMAX; const int iz = (image[k] >> IMG2BITS) - IMGMAX; - cd[i].x = x[k][0] + ix * xprd + iy * xy + iz * xz; cd[i].y = x[k][1] + iy * yprd + iz * yz; cd[i].z = x[k][2] + iz * zprd; @@ -695,8 +565,7 @@ void FixColvars::post_force(int /*vflag*/) } } } - - /* loop over procs to receive remote data */ + // loop over procs to receive remote data for (i=1; i < comm->nprocs; ++i) { int maxbuf = nmax*size_one; MPI_Irecv(comm_buf, maxbuf, MPI_BYTE, i, 0, world, &request); @@ -704,32 +573,27 @@ void FixColvars::post_force(int /*vflag*/) MPI_Wait(&request, &status); MPI_Get_count(&status, MPI_BYTE, &ndata); ndata /= size_one; - for (int k=0; ksecond; - cd[j].x = comm_buf[k].x; cd[j].y = comm_buf[k].y; cd[j].z = comm_buf[k].z; } } } - } else { // me != 0 - /* copy coordinate data into communication buffer */ + // copy coordinate data into communication buffer nme = 0; for (i=0; imap(taglist[i]); if ((k >= 0) && (k < nlocal)) { comm_buf[nme].tag = tag[k]; - if (unwrap_flag) { const int ix = (image[k] & IMGMASK) - IMGMAX; const int iy = (image[k] >> IMGBITS & IMGMASK) - IMGMAX; const int iz = (image[k] >> IMG2BITS) - IMGMAX; - comm_buf[nme].x = x[k][0] + ix * xprd + iy * xy + iz * xz; comm_buf[nme].y = x[k][1] + iy * yprd + iz * yz; comm_buf[nme].z = x[k][2] + iz * zprd; @@ -738,11 +602,10 @@ void FixColvars::post_force(int /*vflag*/) comm_buf[nme].y = x[k][1]; comm_buf[nme].z = x[k][2]; } - ++nme; } } - /* blocking receive to wait until it is our turn to send data. */ + // blocking receive to wait until it is our turn to send data. MPI_Recv(&tmp, 0, MPI_INT, 0, 0, world, MPI_STATUS_IGNORE); MPI_Rsend(comm_buf, nme*size_one, MPI_BYTE, 0, 0, world); } @@ -760,11 +623,8 @@ void FixColvars::post_force(int /*vflag*/) MPI_Bcast(&store_forces, 1, MPI_INT, 0, world); // broadcast and apply biasing forces - if (me == 0) { - std::vector &fo = *(proxy->modify_atom_applied_forces()); - double *fbuf = force_buf; for (int j=0; j < num_coords; ++j) { *fbuf++ = fo[j].x; @@ -773,7 +633,6 @@ void FixColvars::post_force(int /*vflag*/) } } MPI_Bcast(force_buf, 3*num_coords, MPI_DOUBLE, 0, world); - for (int i=0; i < num_coords; ++i) { const tagint k = atom->map(taglist[i]); if ((k >= 0) && (k < nlocal)) { @@ -793,7 +652,7 @@ void FixColvars::min_post_force(int vflag) /* ---------------------------------------------------------------------- */ void FixColvars::post_force_respa(int vflag, int ilevel, int /*iloop*/) { - /* only process colvar forces on the outmost RESPA level. */ + // only process colvar forces on the outmost RESPA level. if (ilevel == nlevels_respa-1) post_force(vflag); } @@ -801,51 +660,40 @@ void FixColvars::post_force_respa(int vflag, int ilevel, int /*iloop*/) void FixColvars::end_of_step() { if (store_forces) { - const tagint * const tag = atom->tag; double * const * const f = atom->f; const int nlocal = atom->nlocal; - - /* check and potentially grow local communication buffers. */ + // check and potentially grow local communication buffers. int i,nmax_new,nme=0; for (i=0; i < num_coords; ++i) { const tagint k = atom->map(taglist[i]); - if ((k >= 0) && (k < nlocal)) - ++nme; + if ((k >= 0) && (k < nlocal)) ++nme; } - MPI_Allreduce(&nme,&nmax_new,1,MPI_INT,MPI_MAX,world); if (nmax_new > nmax) { nmax = nmax_new; memory->grow(comm_buf,nmax,"colvars:comm_buf"); } - MPI_Status status; MPI_Request request; int tmp = 0; int ndata = 0; - if (comm->me == 0) { - // store old force data std::vector &of = *(proxy->modify_atom_total_forces()); - for (i=0; imap(taglist[i]); if ((k >= 0) && (k < nlocal)) { - auto search = idmap.find(tag[k]); if (search != idmap.end()) { const int j = search->second; - of[j].x = f[k][0]; of[j].y = f[k][1]; of[j].z = f[k][2]; } } } - - /* loop over procs to receive remote data */ + // loop over procs to receive remote data for (i=1; i < comm->nprocs; ++i) { int maxbuf = nmax*size_one; MPI_Irecv(comm_buf, maxbuf, MPI_BYTE, i, 0, world, &request); @@ -853,21 +701,18 @@ void FixColvars::end_of_step() MPI_Wait(&request, &status); MPI_Get_count(&status, MPI_BYTE, &ndata); ndata /= size_one; - for (int k=0; ksecond; - of[j].x = comm_buf[k].x; of[j].y = comm_buf[k].y; of[j].z = comm_buf[k].z; } } } - } else { // me != 0 - /* copy total force data into communication buffer */ + // copy total force data into communication buffer nme = 0; for (i=0; imap(taglist[i]); @@ -879,7 +724,7 @@ void FixColvars::end_of_step() ++nme; } } - /* blocking receive to wait until it is our turn to send data. */ + // blocking receive to wait until it is our turn to send data. MPI_Recv(&tmp, 0, MPI_INT, 0, 0, world, MPI_STATUS_IGNORE); MPI_Rsend(comm_buf, nme*size_one, MPI_BYTE, 0, 0, world); } @@ -899,9 +744,7 @@ void FixColvars::write_restart(FILE *fp) fwrite(&len, sizeof(int), 1, fp); fwrite(&len, sizeof(int), 1, fp); fwrite(ms.output_buffer(), 1, len_cv_state, fp); - } else { - error->all(FLERR, "Failed to write Colvars state to binary file"); - } + } else error->all(FLERR, "Failed to write Colvars state to binary file"); } } @@ -913,9 +756,8 @@ void FixColvars::restart(char *buf) // Read the buffer's length, then load it into Colvars starting right past that location int length = *(reinterpret_cast(buf)); auto *colvars_state_buffer = reinterpret_cast(buf + sizeof(int)); - if (proxy->colvars->set_input_state_buffer(length, colvars_state_buffer) != COLVARS_OK) { + if (proxy->colvars->set_input_state_buffer(length, colvars_state_buffer) != COLVARS_OK) error->all(FLERR, "Failed to set the Colvars input state from string buffer"); - } } } @@ -925,9 +767,7 @@ void FixColvars::post_run() { if (comm->me == 0) { proxy->post_run(); - if (lmp->citeme) { - lmp->citeme->add(proxy->colvars->feature_report(1)); - } + if (lmp->citeme) lmp->citeme->add(proxy->colvars->feature_report(1)); } } @@ -985,10 +825,8 @@ std::string FixColvars::get_thermo_colname(int m) std::string name; if (comm->me == 0) { auto *variables = proxy->colvars->variables(); - if ( m < variables->size() ) - name = fmt::format("f_{}:{}[{}]", id, (*variables)[m]->name, m+1); - else - name = "none"; + if ( m < variables->size() ) name = fmt::format("f_{}:{}[{}]", id, (*variables)[m]->name, m+1); + else name = "none"; } int name_length = name.length(); MPI_Bcast(&name_length, 1, MPI_INT, 0, world); From e2d6f2ef190bf35c7727cc3ed8709ece61f5f53e Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 31 Jan 2026 08:09:16 -0500 Subject: [PATCH 029/139] simplify to size_array_cols = 4 (maximum quaternion colvar) --- src/COLVARS/fix_colvars.cpp | 13 ++----------- 1 file changed, 2 insertions(+), 11 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index c560c1a586e..1376e9cc975 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -92,6 +92,7 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : extscalar = 1; array_flag = 1; size_array_rows_variable = 1; + size_array_cols = 4; extarray = 0; // dont scale colvars values by number of atoms thermo_modify_colname = 1; global_freq = 1; @@ -782,21 +783,11 @@ double FixColvars::compute_scalar() void FixColvars::update_colvars() { - int sizes_array[2]; if (comm->me == 0) { const auto& variables = *proxy->colvars->variables(); size_array_rows = variables.size(); - size_array_cols = 0; - for( int i=0; ivalue(); - size_array_cols = std::max(size_array_cols, static_cast(v.size())); - } - sizes_array[0] = size_array_rows; - sizes_array[1] = size_array_cols; } - MPI_Bcast(sizes_array, 2, MPI_INT, 0, world); - size_array_rows = sizes_array[0]; - size_array_cols = sizes_array[1]; + MPI_Bcast(&size_array_rows, 1, MPI_INT, 0, world); output->thermo->colname_auto(); } From d773029627682ff6042eebbad9ff3397ec34cfbb Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 31 Jan 2026 09:02:24 -0500 Subject: [PATCH 030/139] expand explanation of scalar and vector colvars --- doc/src/fix_colvars.rst | 25 +++++++++++++++++++++---- 1 file changed, 21 insertions(+), 4 deletions(-) diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index c136e959f75..90b92bfbfa9 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -170,10 +170,27 @@ reason, the "output" keyword is required for fix colvars. .. versionadded:: TBD -This fix computes a global array of the current values of each collective variable, -with `f_ID[I][1]` for a scalar-valued collective variable and `f_ID[I][1], ..., f_ID[I][N]` -for a vector-valued collective variable. The number of rows of the global array is equal -to the number of collective variables. +This fix computes a global array of the current values of each collective variable with the number of rows equal +to the number of collective variables and: + +* `f_ID[I][1]` for a scalar-valued collective variable +* `f_ID[I][1], ..., f_ID[I][N]` for a vector-valued collective variable + +Almost all collective variables are scalars: + +* distances (`distance, distanceZ, distanceXY, distanceInv `_) + +* angles (`angle, dipoleAngle, dihedral, polarTheta, polarPhi `_) + +* contacts (`coordNum, selfCoordNum, hBond `_) + +* `collective metrics `_, `rotations `_, `protein structure descriptors `_, `geometric path `_, `arithmetic path `_, ... + +with the exception of: + +* 3-dimensional vectors (`distanceVec `_ and `distanceDir `_) + +* 4-dimensional unit quaternion (`orientation `_) This fix supports automatically generated thermo column names when using :doc:`thermo_modify colname auto `. The thermo column names From 8c2314f691404a6d9fd6951e8dd2b815da2f3686 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 31 Jan 2026 10:45:59 -0500 Subject: [PATCH 031/139] move update_colvars to setup and modify_param for both rank 0 and >0 --- src/COLVARS/fix_colvars.cpp | 12 +++++++++--- 1 file changed, 9 insertions(+), 3 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 1376e9cc975..d3ffe4c1799 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -234,8 +234,8 @@ int FixColvars::setmask() void FixColvars::post_constructor() { - if (comm->me == 0) proxy->parse_module_config(); - update_colvars(); + //if (comm->me == 0) proxy->parse_module_config(); + //update_colvars(); } void FixColvars::init() @@ -358,11 +358,12 @@ int FixColvars::modify_param(int narg, char **arg) error_code |= script->run(narg+1, script_args); std::string const result = proxy->get_error_msgs() + script->str_result(); if (result.size()) utils::logmesg(lmp, result); - const auto& variables = *proxy->colvars->variables(); + update_colvars(); // free allocated memory for (int i = 0; i < narg; i++) memory->sfree(script_args[i+1]); return (error_code == COLVARSCRIPT_OK) ? narg : 0; } else { + update_colvars(); // Return without error, don't block Fix::modify_params() return narg; } @@ -507,6 +508,7 @@ void FixColvars::setup(int vflag) post_force_respa(vflag,nlevels_respa-1,0); ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); } + update_colvars(); } /* ---------------------------------------------------------------------- */ @@ -784,10 +786,14 @@ double FixColvars::compute_scalar() void FixColvars::update_colvars() { if (comm->me == 0) { + proxy->parse_module_config(); const auto& variables = *proxy->colvars->variables(); size_array_rows = variables.size(); } MPI_Bcast(&size_array_rows, 1, MPI_INT, 0, world); + + utils::logmesg(lmp, "*** [rank {}] update_colvars() size_array_rows {} size_array_cols {}\n", comm->me, size_array_rows, size_array_cols); + output->thermo->colname_auto(); } From 84af07ba4a942777dc33f4a76f9ca6ed9368256b Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 31 Jan 2026 11:22:02 -0500 Subject: [PATCH 032/139] cleanup --- examples/PACKAGES/colvars/in.peptide-colvars | 23 ++++----- src/COLVARS/fix_colvars.cpp | 54 ++++++-------------- src/COLVARS/fix_colvars.h | 1 - 3 files changed, 24 insertions(+), 54 deletions(-) diff --git a/examples/PACKAGES/colvars/in.peptide-colvars b/examples/PACKAGES/colvars/in.peptide-colvars index 24a7634f09d..552bce8dc00 100644 --- a/examples/PACKAGES/colvars/in.peptide-colvars +++ b/examples/PACKAGES/colvars/in.peptide-colvars @@ -27,9 +27,7 @@ fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 shell "rm -f out*.colvars.*" fix 2 all colvars peptide.colvars - fix 2a ref setforce 0.0 0.0 0.0 - fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 #dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz @@ -45,16 +43,13 @@ fix_modify 2 config """ } """ -thermo_style custom step temp etotal pe ke epair ebond & - f_2 f_2[1][1] f_2[2][1] f_2[3][1] f_2[3][2] f_2[3][3] -thermo_modify colname auto -thermo 10 - -run 100 - -run 100 - -fix 2 all colvars peptide.colvars input out.colvars.state output out2 - -run 100 +thermo_style custom step temp etotal pe ke epair ebond & + f_2 f_2[1][1] f_2[2][1] f_2[3][1] f_2[3][2] f_2[3][3] +thermo_modify colname auto +thermo 10 +run 100 +run 100 +fix 2 all colvars peptide.colvars input out.colvars.state output out2 +thermo_style custom step temp etotal pe ke epair ebond f_2 f_2[1][1] f_2[2][1] +run 100 diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index d3ffe4c1799..c416021f61c 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -22,8 +22,9 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Axel Kohlmeyer (Temple U) - Currently maintained by: Giacomo Fiorin (NIH) + Contributing author: Axel Kohlmeyer (Temple U) + Currently maintained by: Giacomo Fiorin (NIH) + Global array of colvar values: Mitch Murphy (alphataubio at gmail) ------------------------------------------------------------------------- */ #include "fix_colvars.h" @@ -87,7 +88,6 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : if (narg < 4) error->all(FLERR,"Illegal fix colvars command: too few arguments"); if (instances > 0) error->all(FLERR,"Only one colvars fix can be active at a time"); ++instances; - scalar_flag = 1; extscalar = 1; array_flag = 1; @@ -99,21 +99,17 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : nevery = 1; restart_global = 1; energy_global_flag = 1; - root2root = MPI_COMM_NULL; proxy = nullptr; - if (strcmp(arg[3], "none") == 0) conf_file = nullptr; else conf_file = utils::strdup(arg[3]); - rng_seed = 1966; unwrap_flag = 1; - inp_name = nullptr; out_name = nullptr; tfix_name = nullptr; - /* initialize various state variables. */ + // initialize various state variables energy = 0.0; nlevels_respa = 0; init_flag = 0; @@ -121,11 +117,8 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : comm_buf = nullptr; taglist = nullptr; force_buf = nullptr; - script_args[0] = reinterpret_cast(utils::strdup("fix_modify")); - parse_fix_arguments(narg, arg, true); - if (!out_name) out_name = utils::strdup("out"); if (comm->me == 0) { @@ -138,7 +131,7 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : proxy->set_target_temperature(t_target); if (conf_file) proxy->add_config("configfile", conf_file); } - // storage required to communicate a single coordinate or force. + // storage required to communicate a single coordinate or force size_one = sizeof(struct commdata); } @@ -172,7 +165,6 @@ int FixColvars::parse_fix_arguments(int narg, char **arg, bool fix_constructor) } if (is_fix_keyword) { - // Valid LAMMPS fix keyword: raise error if it has no argument if (iarg + 1 == narg) { if (fix_constructor) @@ -180,9 +172,7 @@ int FixColvars::parse_fix_arguments(int narg, char **arg, bool fix_constructor) else return 0; // Error code consistent with Fix::modify_param() } - } else { - if (fix_constructor) { error->all(FLERR, "Unrecognized fix colvars argument: please note that " "Colvars script commands are not allowed until after the " @@ -232,12 +222,6 @@ int FixColvars::setmask() /* ---------------------------------------------------------------------- */ -void FixColvars::post_constructor() -{ - //if (comm->me == 0) proxy->parse_module_config(); - //update_colvars(); -} - void FixColvars::init() { const auto me = comm->me; @@ -285,7 +269,6 @@ void FixColvars::init_taglist() { int new_taglist_size = -1; const auto me = comm->me; - if (me == 0) { // Number of atoms requested by Colvars num_coords = static_cast(proxy->modify_atom_positions()->size()); @@ -294,10 +277,8 @@ void FixColvars::init_taglist() proxy->reset_modified_atom_list(); } else new_taglist_size = -1; } - // Broadcast number of colvar atoms; negative means no updates MPI_Bcast(&new_taglist_size, 1, MPI_INT, 0, world); - if (new_taglist_size < 0) return; num_coords = new_taglist_size; if (taglist) { @@ -306,7 +287,6 @@ void FixColvars::init_taglist() } memory->create(taglist, num_coords, "colvars:taglist"); memory->create(force_buf, 3*num_coords, "colvars:force_buf"); - if (me == 0) { // Initialize and build hashtable on MPI rank 0 std::vector const &tl = *(proxy->get_atom_ids()); @@ -317,7 +297,6 @@ void FixColvars::init_taglist() idmap[tl[i]] = i; } } - // Broadcast colvar atom ID list MPI_Bcast(taglist, num_coords, MPI_LMP_TAGINT, 0, world); } @@ -362,8 +341,8 @@ int FixColvars::modify_param(int narg, char **arg) // free allocated memory for (int i = 0; i < narg; i++) memory->sfree(script_args[i+1]); return (error_code == COLVARSCRIPT_OK) ? narg : 0; - } else { - update_colvars(); + } else { // me != 0 + update_colvars(); // communicate colvars changes to mpi ranks > 0 // Return without error, don't block Fix::modify_params() return narg; } @@ -494,7 +473,7 @@ void FixColvars::setup(int vflag) ++nme; } } - // blocking receive to wait until it is our turn to send data. + // blocking receive to wait until it is our turn to send data MPI_Recv(&tmp, 0, MPI_INT, 0, 0, world, MPI_STATUS_IGNORE); MPI_Rsend(comm_buf, nme*size_one, MPI_BYTE, 0, 0, world); } @@ -517,7 +496,7 @@ void FixColvars::setup(int vflag) void FixColvars::post_force(int /*vflag*/) { const auto me = comm->me; - // some housekeeping: update status of the proxy as needed. + // some housekeeping: update status of the proxy as needed if (me == 0) if (proxy->want_exit()) error->one(FLERR,"Run aborted on request from colvars module.\n"); @@ -533,7 +512,7 @@ void FixColvars::post_force(int /*vflag*/) const double xz = domain->xz; const double yz = domain->yz; const int nlocal = atom->nlocal; - // check and potentially grow local communication buffers. + // check and potentially grow local communication buffers int i,nmax_new,nme=0; for (i=0; i < num_coords; ++i) { const tagint k = atom->map(taglist[i]); @@ -608,13 +587,13 @@ void FixColvars::post_force(int /*vflag*/) ++nme; } } - // blocking receive to wait until it is our turn to send data. + // blocking receive to wait until it is our turn to send data MPI_Recv(&tmp, 0, MPI_INT, 0, 0, world, MPI_STATUS_IGNORE); MPI_Rsend(comm_buf, nme*size_one, MPI_BYTE, 0, 0, world); } //////////////////////////////////////////////////////////////////////// - // call our workhorse and retrieve additional information. + // call our workhorse and retrieve additional information if (me == 0) { energy = proxy->compute(); store_forces = proxy->total_forces_enabled(); @@ -655,7 +634,7 @@ void FixColvars::min_post_force(int vflag) /* ---------------------------------------------------------------------- */ void FixColvars::post_force_respa(int vflag, int ilevel, int /*iloop*/) { - // only process colvar forces on the outmost RESPA level. + // only process colvar forces on the outmost RESPA level if (ilevel == nlevels_respa-1) post_force(vflag); } @@ -666,7 +645,7 @@ void FixColvars::end_of_step() const tagint * const tag = atom->tag; double * const * const f = atom->f; const int nlocal = atom->nlocal; - // check and potentially grow local communication buffers. + // check and potentially grow local communication buffers int i,nmax_new,nme=0; for (i=0; i < num_coords; ++i) { const tagint k = atom->map(taglist[i]); @@ -727,7 +706,7 @@ void FixColvars::end_of_step() ++nme; } } - // blocking receive to wait until it is our turn to send data. + // blocking receive to wait until it is our turn to send data MPI_Recv(&tmp, 0, MPI_INT, 0, 0, world, MPI_STATUS_IGNORE); MPI_Rsend(comm_buf, nme*size_one, MPI_BYTE, 0, 0, world); } @@ -791,9 +770,6 @@ void FixColvars::update_colvars() size_array_rows = variables.size(); } MPI_Bcast(&size_array_rows, 1, MPI_INT, 0, world); - - utils::logmesg(lmp, "*** [rank {}] update_colvars() size_array_rows {} size_array_cols {}\n", comm->me, size_array_rows, size_array_cols); - output->thermo->colname_auto(); } diff --git a/src/COLVARS/fix_colvars.h b/src/COLVARS/fix_colvars.h index d09aa7bedad..c13b60e04df 100644 --- a/src/COLVARS/fix_colvars.h +++ b/src/COLVARS/fix_colvars.h @@ -49,7 +49,6 @@ class FixColvars : public Fix { ~FixColvars() override; int setmask() override; - void post_constructor() override; void init() override; void setup(int) override; int modify_param(int, char **) override; From c2aa0d266fa4664432f636115b545290798de6bc Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 31 Jan 2026 11:42:26 -0500 Subject: [PATCH 033/139] move update_colvars earlier in setup for fix colvars input --- src/COLVARS/fix_colvars.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index c416021f61c..3eaf8191f09 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -380,6 +380,7 @@ void FixColvars::setup(int vflag) MPI_Status status; MPI_Request request; if (me == 0) setup_io(); + update_colvars(); init_taglist(); // determine size of comm buffer nme=0; @@ -487,7 +488,6 @@ void FixColvars::setup(int vflag) post_force_respa(vflag,nlevels_respa-1,0); ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); } - update_colvars(); } /* ---------------------------------------------------------------------- */ From b1f9941191b00563171c1136a72119834730d52f Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 31 Jan 2026 12:20:17 -0500 Subject: [PATCH 034/139] handle variable size colvars eg. cartesian, distancePairs --- src/COLVARS/fix_colvars.cpp | 15 ++++++++++++++- 1 file changed, 14 insertions(+), 1 deletion(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 3eaf8191f09..2917d5e2767 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -51,6 +51,7 @@ #include "colvarscript.h" #include "colvar.h" +#include // for std::max #include /* struct for packed data communication of coordinates and forces. */ @@ -764,12 +765,24 @@ double FixColvars::compute_scalar() void FixColvars::update_colvars() { + int sizes_array[2]; if (comm->me == 0) { proxy->parse_module_config(); const auto& variables = *proxy->colvars->variables(); size_array_rows = variables.size(); + size_array_cols = 0; + for ( int m=0 ; m(variables[m]->value().size()); + size_array_cols = std::max(size_array_cols, variable_size); + } + sizes_array[0] = size_array_rows; + sizes_array[1] = size_array_cols; + } + MPI_Bcast(sizes_array, 2, MPI_INT, 0, world); + if (comm->me > 0) { + size_array_rows = sizes_array[0]; + size_array_cols = sizes_array[1]; } - MPI_Bcast(&size_array_rows, 1, MPI_INT, 0, world); output->thermo->colname_auto(); } From 6f58db92d3af101ccd923c2fd7625e3894c9e4c6 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 31 Jan 2026 12:21:04 -0500 Subject: [PATCH 035/139] add cartesian colvar to test example --- examples/PACKAGES/colvars/in.peptide-colvars | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/examples/PACKAGES/colvars/in.peptide-colvars b/examples/PACKAGES/colvars/in.peptide-colvars index 552bce8dc00..9ac8884f4e2 100644 --- a/examples/PACKAGES/colvars/in.peptide-colvars +++ b/examples/PACKAGES/colvars/in.peptide-colvars @@ -41,10 +41,18 @@ fix_modify 2 config """ group2 { atomNumbers 37 } } } + colvar { + name four + cartesian { + atoms { atomNumbers 80 82 } + } + } """ thermo_style custom step temp etotal pe ke epair ebond & - f_2 f_2[1][1] f_2[2][1] f_2[3][1] f_2[3][2] f_2[3][3] + f_2 f_2[1][1] f_2[2][1] & + f_2[3][1] f_2[3][2] f_2[3][3] & + f_2[4][1] f_2[4][2] f_2[4][3] f_2[4][4] f_2[4][5] f_2[4][6] thermo_modify colname auto thermo 10 run 100 From 45535a892bdbc12e908b5de4826fa20fadaa742e Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 31 Jan 2026 12:40:14 -0500 Subject: [PATCH 036/139] add description of cartesian and distancePairs --- doc/src/fix_colvars.rst | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index 90b92bfbfa9..2cd26198b05 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -170,8 +170,7 @@ reason, the "output" keyword is required for fix colvars. .. versionadded:: TBD -This fix computes a global array of the current values of each collective variable with the number of rows equal -to the number of collective variables and: +This fix accesses a global array of the current values of each collective variable computed in the Colvars module. The number of rows of the global array is equal to the number of collective variables and the columns are: * `f_ID[I][1]` for a scalar-valued collective variable * `f_ID[I][1], ..., f_ID[I][N]` for a vector-valued collective variable @@ -188,11 +187,15 @@ Almost all collective variables are scalars: with the exception of: -* 3-dimensional vectors (`distanceVec `_ and `distanceDir `_) +* 3-dimensional vector (`distanceVec `_ and `distanceDir `_) * 4-dimensional unit quaternion (`orientation `_) -This fix supports automatically generated thermo column names when using +* flat vector of :math:`~3 \!\times\! N` coordinates (`cartesian `_) + +* flat vector of :math:`N_1 \!\times\! N_2` distances (`distancePairs `_) + +This fix also supports automatically generated thermo column names when using :doc:`thermo_modify colname auto `. The thermo column names are "f\_", followed by the fix ID, followed by a colon, followed by the collective variable name as defined by the Colvars configuration, followed by the global From 6e97689f2c7702ebcc6c35f36d896769953e7897 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 31 Jan 2026 17:01:51 -0500 Subject: [PATCH 037/139] minimal example to test lammps variable substitution mpi deadlock bug --- examples/PACKAGES/colvars/in.peptide-colvars | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/PACKAGES/colvars/in.peptide-colvars b/examples/PACKAGES/colvars/in.peptide-colvars index 9ac8884f4e2..bbc97920d3a 100644 --- a/examples/PACKAGES/colvars/in.peptide-colvars +++ b/examples/PACKAGES/colvars/in.peptide-colvars @@ -38,7 +38,7 @@ fix_modify 2 config """ name three distanceVec { group1 { atomNumbers 80 82 83 84 } - group2 { atomNumbers 37 } + group2 { atomNumbers $(atoms) } } } colvar { From 7f6bdbaa6639ae2b90481b637b8e3272fe261c84 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 31 Jan 2026 17:04:14 -0500 Subject: [PATCH 038/139] Substitute LAMMPS variables on all ranks to avoid mpi deadlock --- src/COLVARS/fix_colvars.cpp | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 2917d5e2767..d5501cacd4f 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -316,24 +316,24 @@ int FixColvars::modify_param(int narg, char **arg) // A fix colvars argument was detected, return directly return return_code; } + for (int i = 0; i < narg; i++) { + // Substitute LAMMPS variables on all ranks to avoid mpi deadlock + char *new_arg = arg[i]; + int ncopy = strlen(new_arg) + 1; + int nwork = ncopy; + auto *copy = (char *) memory->smalloc(ncopy * sizeof(char), "fix/colvar:copy"); + auto *work = (char *) memory->smalloc(ncopy * sizeof(char), "fix/colvar:work"); + strncpy(copy, new_arg, ncopy); + lmp->input->substitute(copy,work,ncopy,nwork,0); + memory->sfree(work); + new_arg = copy; + script_args[i+1] = reinterpret_cast(new_arg); + } // Any unknown arguments will go through the Colvars scripting interface if (comm->me == 0) { int error_code = COLVARSCRIPT_OK; colvarscript *script = proxy->script; script->set_cmdline_main_cmd("fix_modify " + std::string(id)); - for (int i = 0; i < narg; i++) { - // Substitute LAMMPS variables - char *new_arg = arg[i]; - int ncopy = strlen(new_arg) + 1; - int nwork = ncopy; - auto *copy = (char *) memory->smalloc(ncopy * sizeof(char), "fix/colvar:copy"); - auto *work = (char *) memory->smalloc(ncopy * sizeof(char), "fix/colvar:work"); - strncpy(copy, new_arg, ncopy); - lmp->input->substitute(copy,work,ncopy,nwork,0); - memory->sfree(work); - new_arg = copy; - script_args[i+1] = reinterpret_cast(new_arg); - } // Run the command through Colvars error_code |= script->run(narg+1, script_args); std::string const result = proxy->get_error_msgs() + script->str_result(); From 710d35d34d0bf84f84cbb7a0e3b0dd85904c99ac Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 31 Jan 2026 17:10:04 -0500 Subject: [PATCH 039/139] 3xN -> Nx3 --- doc/src/fix_colvars.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index 2cd26198b05..a846e145706 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -191,7 +191,7 @@ with the exception of: * 4-dimensional unit quaternion (`orientation `_) -* flat vector of :math:`~3 \!\times\! N` coordinates (`cartesian `_) +* flat vector of :math:`N \!\times\! 3` coordinates (`cartesian `_) * flat vector of :math:`N_1 \!\times\! N_2` distances (`distancePairs `_) From cbf1e8e5ec899adb006b3d218df48860885f894d Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 31 Jan 2026 19:11:16 -0500 Subject: [PATCH 040/139] move MPI_Comm_split earlier to constructor to fix multiple replica fix_modify config bug --- src/COLVARS/fix_colvars.cpp | 30 ++++++++++++------------------ src/COLVARS/fix_colvars.h | 1 - 2 files changed, 12 insertions(+), 19 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index d5501cacd4f..b6fe9279393 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -113,7 +113,6 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : // initialize various state variables energy = 0.0; nlevels_respa = 0; - init_flag = 0; num_coords = 0; comm_buf = nullptr; taglist = nullptr; @@ -132,6 +131,17 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : proxy->set_target_temperature(t_target); if (conf_file) proxy->add_config("configfile", conf_file); } + +#if defined(COLVARS_MPI) + if (universe->nworlds > 1) { + // create inter root communicator + int color = 1; + if (comm->me == 0) color = 0; + MPI_Comm_split(universe->uworld, color, universe->iworld, &root2root); + if (comm->me == 0) proxy->set_replicas_mpi_communicator(root2root); + } +#endif // defined(COLVARS_MPI) + // storage required to communicate a single coordinate or force size_one = sizeof(struct commdata); } @@ -142,9 +152,7 @@ int FixColvars::parse_fix_arguments(int narg, char **arg, bool fix_constructor) int const iarg_start = fix_constructor ? 4 : 0; int iarg = iarg_start; while (iarg < narg) { - bool is_fix_keyword = false; - if (0 == strcmp(arg[iarg], "input")) { inp_name = utils::strdup(arg[iarg+1]); // input prefix is set in FixColvars::setup() @@ -164,7 +172,6 @@ int FixColvars::parse_fix_arguments(int narg, char **arg, bool fix_constructor) if (comm->me == 0) set_thermostat_temperature(); is_fix_keyword = true; } - if (is_fix_keyword) { // Valid LAMMPS fix keyword: raise error if it has no argument if (iarg + 1 == narg) { @@ -225,27 +232,14 @@ int FixColvars::setmask() void FixColvars::init() { - const auto me = comm->me; if (atom->tag_enable == 0) error->all(FLERR, "Cannot use fix colvars without atom IDs"); if (atom->map_style == Atom::MAP_NONE) error->all(FLERR, "Fix colvars requires an atom map, see atom_modify"); - if ((me == 0) && (update->whichflag == 2)) + if ((comm->me == 0) && (update->whichflag == 2)) error->warning(FLERR, "Using fix colvars with minimization"); if (utils::strmatch(update->integrate_style, "^respa")) nlevels_respa = ((Respa *) update->integrate)->nlevels; - if (init_flag) return; - init_flag = 1; - -#if defined(COLVARS_MPI) - if (universe->nworlds > 1) { - // create inter root communicator - int color = 1; - if (me == 0) color = 0; - MPI_Comm_split(universe->uworld, color, universe->iworld, &root2root); - if (me == 0) proxy->set_replicas_mpi_communicator(root2root); - } -#endif // defined(COLVARS_MPI) } void FixColvars::set_thermostat_temperature() diff --git a/src/COLVARS/fix_colvars.h b/src/COLVARS/fix_colvars.h index c13b60e04df..beaa03ee871 100644 --- a/src/COLVARS/fix_colvars.h +++ b/src/COLVARS/fix_colvars.h @@ -92,7 +92,6 @@ class FixColvars : public Fix { int nlevels_respa; // flag to determine respa levels. int store_forces; // flag to determine whether to store total forces int unwrap_flag; // 1 if atom coords are unwrapped, 0 if not - int init_flag; // 1 if initialized, 0 if not static int instances; // count fix instances, since colvars currently // only supports one instance at a time MPI_Comm root2root; // inter-root communicator for multi-replica support From b1260ceeb6c072543439b95b6046c23aaac3a90a Mon Sep 17 00:00:00 2001 From: Aya Salama Date: Wed, 4 Feb 2026 18:27:56 -0500 Subject: [PATCH 041/139] command args --- src/molecule.cpp | 15 ++++++++++++++- 1 file changed, 14 insertions(+), 1 deletion(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index e3a6f41a3df..35e53cf1b71 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -134,6 +134,19 @@ void Molecule::command(int narg, char **arg, int &index) sizescale = utils::numeric(FLERR, arg[iarg + 1], false, lmp); if (sizescale <= 0.0) error->all(FLERR, iarg + 1, "Illegal scale factor {}", sizescale); iarg += 2; + } else if (strcmp(arg[iarg], "auto") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "molecule auto", error); + char *auto_arg = arg[iarg + 1]; + if (strcmp(auto_arg, "angle") == 0) { + // set auto angle flag + } else if (strcmp(auto_arg, "dihedral") == 0) { + // set auto dihedral flag + } else if (strcmp(auto_arg, "improper") == 0) { + // set auto improper flag + } else { + error->all(FLERR, iarg + 1, "Illegal argument '{}' for molecule auto", auto_arg); + } + iarg += 2; } else break; } @@ -3513,7 +3526,7 @@ void Molecule::special_read(char *line) } for (int i = 0; i < natoms; i++) { if (count[i] == 0) - error->all(FLERR, fileiarg, "Atom {} missing in Special Bonds section of molecule file", + error->all(FLERR, fileiarg, "Atom {} missing in Special Bonds section of molecule file",x i + 1); } } From 5fcf44f8f6e7d94ffcd767fa2326a9f3206ab2f0 Mon Sep 17 00:00:00 2001 From: Aya Salama Date: Thu, 5 Feb 2026 17:38:14 -0500 Subject: [PATCH 042/139] generate angles generate angles rename find all angles --- src/molecule.cpp | 212 ++++++++++++++++++++++++++++++++++++++++++++++- src/molecule.h | 4 + 2 files changed, 212 insertions(+), 4 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index 35e53cf1b71..7f3f085f289 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -138,11 +138,11 @@ void Molecule::command(int narg, char **arg, int &index) if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "molecule auto", error); char *auto_arg = arg[iarg + 1]; if (strcmp(auto_arg, "angle") == 0) { - // set auto angle flag + auto_angleflag = 1; } else if (strcmp(auto_arg, "dihedral") == 0) { - // set auto dihedral flag + auto_dihedralflag = 1; } else if (strcmp(auto_arg, "improper") == 0) { - // set auto improper flag + auto_improperflag = 1; } else { error->all(FLERR, iarg + 1, "Illegal argument '{}' for molecule auto", auto_arg); } @@ -233,6 +233,8 @@ void Molecule::command(int narg, char **arg, int &index) if (comm->me == 0) rewind(fp); Molecule::read(1); if (comm->me == 0) fclose(fp); + + if (auto_angleflag) generate_angles(); } Molecule::stats(); } @@ -3526,11 +3528,212 @@ void Molecule::special_read(char *line) } for (int i = 0; i < natoms; i++) { if (count[i] == 0) - error->all(FLERR, fileiarg, "Atom {} missing in Special Bonds section of molecule file",x + error->all(FLERR, fileiarg, "Atom {} missing in Special Bonds section of molecule file", i + 1); } } +/* ---------------------------------------------------------------------- + auto generate angles from bond info +------------------------------------------------------------------------- */ + +void Molecule::generate_angles() +{ + if (!bondflag) + error->all(FLERR, fileiarg, "Cannot generate angles without bonds"); + + int newton_bond = force->newton_bond; + int itype = 1; + tagint m, atom1, atom2, atom3; + std::vector angles_found; + int angle[3]; + + // initialize + memory->create(count, natoms, "molecule:count"); + for (int i = 0; i < natoms; i++) { + count[i] = 0; + num_angle[i] = 0; + } + + for (atom2 = 0; atom2 < natoms; atom2++) { + for (int j = 0; j < num_bond[atom2]; j++) { + atom1 = bond_atom[atom2][j] - 1; + for (int k = j + 1; k < num_bond[atom2]; k++) { + atom3 = bond_atom[atom2][k] - 1; + count[atom2]++; + nangles++; + angle[0] = atom1 + 1; + angle[1] = atom2 + 1; + angle[2] = atom3 + 1; + angles_found.push_back(angle); + + if (newton_bond) { + count[atom1]++; + count[atom3]++; + } + printf("found angle %d %d %d\n", (atom1+1), (atom2+1), (atom3+1)); + } + } + } + + for (atom1 = 0; atom1 < natoms; atom1++) { + for (int j = 0; j < num_bond[atom1]; j++) { + atom2 = bond_atom[atom1][j] - 1; + for (int k = 0; k < num_bond[atom2]; k++) { + atom3 = bond_atom[atom2][k] - 1; + count[atom2]++; + nangles++; + angle[0] = atom1 + 1; + angle[1] = atom2 + 1; + angle[2] = atom3 + 1; + angles_found.push_back(angle); + + if (newton_bond) { + count[atom1]++; + count[atom3]++; + } + printf("found angle %d %d %d\n", (atom1+1), (atom2+1), (atom3+1)); + } + } + } + + for (atom1 = 0; atom1 < natoms; atom1++) { + for (int j = 0; j < num_bond[atom1]; j++) { + atom2 = bond_atom[atom1][j] - 1; + + for (atom3 = atom1 + 1; atom3 < natoms; atom3++) { + for (int k = 0; k < num_bond[atom3]; k++) { + if (bond_atom[atom3][k] - 1 == atom2) { + count[atom2]++; + nangles++; + angle[0] = atom1 + 1; + angle[1] = atom2 + 1; + angle[2] = atom3 + 1; + angles_found.push_back(angle); + + if (newton_bond) { + count[atom1]++; + count[atom3]++; + } + printf("found angle %d %d %d\n", (atom1+1), (atom2+1), (atom3+1)); + } + } + } + } + } + + angle_per_atom = 0; + for (int i = 0; i < natoms; i++) angle_per_atom = MAX(angle_per_atom, count[i]); + + memory->create(angle_type, natoms, angle_per_atom, "molecule:angle_type"); + memory->create(angle_atom1, natoms, angle_per_atom, "molecule:angle_atom1"); + memory->create(angle_atom2, natoms, angle_per_atom, "molecule:angle_atom2"); + memory->create(angle_atom3, natoms, angle_per_atom, "molecule:angle_atom3"); + + for (int i = 0; i < nangles; i++) { + atom1 = angles_found[i][0] + 1; + atom2 = angles_found[i][1] + 1; + atom3 = angles_found[i][2] + 1; + + m = atom2 - 1; + nangletypes = MAX(nangletypes, itype); + angle_type[m][num_angle[m]] = itype; + angle_atom1[m][num_angle[m]] = atom1; + angle_atom2[m][num_angle[m]] = atom2; + angle_atom3[m][num_angle[m]] = atom3; + num_angle[m]++; + if (newton_bond == 0) { + m = atom1 - 1; + angle_type[m][num_angle[m]] = itype; + angle_atom1[m][num_angle[m]] = atom1; + angle_atom2[m][num_angle[m]] = atom2; + angle_atom3[m][num_angle[m]] = atom3; + num_angle[m]++; + m = atom3 - 1; + angle_type[m][num_angle[m]] = itype; + angle_atom1[m][num_angle[m]] = atom1; + angle_atom2[m][num_angle[m]] = atom2; + angle_atom3[m][num_angle[m]] = atom3; + num_angle[m]++; + } + } + + angleflag = 1; +} + +/* ---------------------------------------------------------------------- + auto generate dihedrals from bond info +------------------------------------------------------------------------- */ + +void Molecule::generate_dihedrals() +{ + if (!bondflag) + error->all(FLERR, fileiarg, "Cannot generate dihedrals without bonds"); + + int newton_bond = force->newton_bond; + tagint m, atom1, atom3; + + // initialize + for (int i = 0; i < natoms; i++) { + count[i] = 0; + num_dihedral[i] = 0; + } + + for (int atom2 = 0; atom2 < natoms; atom2++) { + for (int j = 0; j < num_bond[atom2]; j++) { + atom1 = bond_atom[atom2][j] - 1; + for (int k = atom2 + 1; k < num_bond[atom2]; k++) { + atom3 = bond_atom[atom2][k] - 1; + count[atom2]++; + + if (newton_bond) { + count[atom1]++; + count[atom3]++; + } + } + } + } + + angle_per_atom = 0; + for (int i = 0; i < natoms; i++) angle_per_atom = MAX(angle_per_atom, count[i]); + + memory->create(angle_type, natoms, angle_per_atom, "molecule:angle_type"); + memory->create(angle_atom1, natoms, angle_per_atom, "molecule:angle_atom1"); + memory->create(angle_atom2, natoms, angle_per_atom, "molecule:angle_atom2"); + memory->create(angle_atom3, natoms, angle_per_atom, "molecule:angle_atom3"); + + for (int atom2 = 0; atom2 < natoms; atom2++) { + for (int j = 0; j < num_bond[atom2]; j++) { + atom1 = bond_atom[atom2][j]; + for (int k = atom2 + 1; k < num_bond[atom2]; k++) { + atom3 = bond_atom[atom2][k]; + m = atom2; + + //angle_type[m][num_angle[m]] = itype; + angle_atom1[m][num_angle[m]] = atom1; + angle_atom2[m][num_angle[m]] = atom2 + 1; + angle_atom3[m][num_angle[m]] = atom3; + num_angle[m]++; + if (newton_bond == 0) { + m = atom1 - 1; + // angle_type[m][num_angle[m]] = itype; + angle_atom1[m][num_angle[m]] = atom1; + angle_atom2[m][num_angle[m]] = atom2 + 1; + angle_atom3[m][num_angle[m]] = atom3; + num_angle[m]++; + m = atom3 - 1; + // angle_type[m][num_angle[m]] = itype; + angle_atom1[m][num_angle[m]] = atom1; + angle_atom2[m][num_angle[m]] = atom2 + 1; + angle_atom3[m][num_angle[m]] = atom3; + num_angle[m]++; + } + } + } + } + + angleflag = 1; +} /* ---------------------------------------------------------------------- auto generate special bond info ------------------------------------------------------------------------- */ @@ -3985,6 +4188,7 @@ void Molecule::initialize() xflag = typeflag = moleculeflag = fragmentflag = qflag = radiusflag = muflag = rmassflag = 0; bondflag = angleflag = dihedralflag = improperflag = 0; + auto_angleflag = auto_dihedralflag = auto_improperflag = 0; nspecialflag = specialflag = 0; shakeflag = shakeflagflag = shakeatomflag = shaketypeflag = 0; bodyflag = ibodyflag = dbodyflag = 0; diff --git a/src/molecule.h b/src/molecule.h index 094bb477b12..940fd853fa1 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -48,6 +48,7 @@ class Molecule : protected Pointers { int xflag, typeflag, moleculeflag, fragmentflag, qflag, radiusflag, muflag, rmassflag; int bondflag, angleflag, dihedralflag, improperflag; + int auto_angleflag, auto_dihedralflag, auto_improperflag; int nspecialflag, specialflag; int shakeflag, shakeflagflag, shakeatomflag, shaketypeflag; int bodyflag, ibodyflag, dbodyflag; @@ -167,6 +168,9 @@ class Molecule : protected Pointers { void nspecial_read(int, char *); void special_read(char *); void special_generate(); + void generate_angles(); + void generate_dihedrals(); + void generate_impropers(); void shakeflag_read(char *); void shakeatom_read(char *); void shaketype_read(char *); From 0da5bd76585f6736e363156381909d5b2310521a Mon Sep 17 00:00:00 2001 From: Aya Salama Date: Sun, 8 Feb 2026 20:42:10 -0500 Subject: [PATCH 043/139] use special bonds to generate angles use special bonds to generate angles --- .../tiny_nylon_auto/in.tiny_nylon.stabilized | 62 ++ ...tiny_nylon.stabilized_variable_probability | 66 ++ .../in.tiny_nylon.unstabilized | 59 ++ .../log.10Dec2025.tiny_nylon.stabilized.g++.1 | 449 ++++++++++ .../log.10Dec2025.tiny_nylon.stabilized.g++.4 | 449 ++++++++++ ...ylon.stabilized_variable_probability.g++.1 | 274 ++++++ ...ylon.stabilized_variable_probability.g++.4 | 274 ++++++ ...og.10Dec2025.tiny_nylon.unstabilized.g++.1 | 265 ++++++ ...og.10Dec2025.tiny_nylon.unstabilized.g++.4 | 265 ++++++ .../reaction/tiny_nylon_auto/rxn1_stp1_map | 35 + .../rxn1_stp1_reacted.molecule_template | 131 +++ .../rxn1_stp1_unreacted.molecule_template | 140 +++ .../reaction/tiny_nylon_auto/rxn1_stp2_map | 32 + .../rxn1_stp2_reacted.molecule_template | 118 +++ .../rxn1_stp2_unreacted.molecule_template | 128 +++ .../reaction/tiny_nylon_auto/tiny_nylon.data | 820 ++++++++++++++++++ src/molecule.cpp | 89 +- 17 files changed, 3588 insertions(+), 68 deletions(-) create mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized create mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized_variable_probability create mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.unstabilized create mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized.g++.1 create mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized.g++.4 create mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized_variable_probability.g++.1 create mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized_variable_probability.g++.4 create mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.unstabilized.g++.1 create mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.unstabilized.g++.4 create mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_map create mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_reacted.molecule_template create mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_unreacted.molecule_template create mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_map create mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_reacted.molecule_template create mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_unreacted.molecule_template create mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/tiny_nylon.data diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized b/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized new file mode 100644 index 00000000000..1071daac5d5 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized @@ -0,0 +1,62 @@ +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +special_bonds lj/coul 0 0 1 +pair_modify tail yes mix sixthpower + +read_data tiny_nylon.data & + extra/bond/per/atom 5 & + extra/angle/per/atom 15 & + extra/dihedral/per/atom 15 & + extra/improper/per/atom 25 & + extra/special/per/atom 25 + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.molecule_template auto angle +molecule mol2 rxn1_stp1_reacted.molecule_template auto angle +molecule mol3 rxn1_stp2_unreacted.molecule_template auto angle +molecule mol4 rxn1_stp2_reacted.molecule_template auto angle + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels + +fix myrxns all bond/react stabilization yes statted_grp .03 & + react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & + react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density f_myrxns[*] +thermo_modify colname auto + +# restart 100 restart1 restart2 + +run 10000 + +# write_restart restart_longrun +# write_data restart_longrun.data nofix diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized_variable_probability b/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized_variable_probability new file mode 100644 index 00000000000..55d2ef573fd --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized_variable_probability @@ -0,0 +1,66 @@ +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +special_bonds lj/coul 0 0 1 +pair_modify tail yes mix sixthpower + +read_data tiny_nylon.data & + extra/bond/per/atom 5 & + extra/angle/per/atom 15 & + extra/dihedral/per/atom 15 & + extra/improper/per/atom 25 & + extra/special/per/atom 25 + +variable runsteps equal 1000 +variable prob1 equal step/v_runsteps*2+0.1 +variable prob2 equal (step/v_runsteps)>0.5 + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.molecule_template +molecule mol2 rxn1_stp1_reacted.molecule_template +molecule mol3 rxn1_stp2_unreacted.molecule_template +molecule mol4 rxn1_stp2_reacted.molecule_template + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels + +fix myrxns all bond/react stabilization yes statted_grp .03 & + react rxn1 all 1 0.0 5.0 mol1 mol2 rxn1_stp1_map prob v_prob1 1234 & + react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map prob v_prob2 1234 rescale_charges yes + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density v_prob1 v_prob2 f_myrxns[*] +thermo_modify colname auto + +# restart 100 restart1 restart2 + +run ${runsteps} + +# write_restart restart_longrun +# write_data restart_longrun.data nofix diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.unstabilized b/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.unstabilized new file mode 100644 index 00000000000..a460e0bd9f4 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.unstabilized @@ -0,0 +1,59 @@ +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +special_bonds lj/coul 0 0 1 +pair_modify tail yes mix sixthpower + +read_data tiny_nylon.data & + extra/bond/per/atom 5 & + extra/angle/per/atom 15 & + extra/dihedral/per/atom 15 & + extra/improper/per/atom 25 & + extra/special/per/atom 25 + + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.molecule_template +molecule mol2 rxn1_stp1_reacted.molecule_template +molecule mol3 rxn1_stp2_unreacted.molecule_template +molecule mol4 rxn1_stp2_reacted.molecule_template + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels + +fix myrxns all bond/react stabilization no & + react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & + react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes + +fix 1 all nve/limit .03 + +thermo_style custom step temp press density f_myrxns[*] +thermo_modify colname auto + +# restart 100 restart1 restart2 + +run 1000 + +# write_restart restart_longrun +# write_data restart_longrun.data nofix diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized.g++.1 b/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized.g++.1 new file mode 100644 index 00000000000..84697fc01d9 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized.g++.1 @@ -0,0 +1,449 @@ +LAMMPS (10 Dec 2025 - Development - patch_10Dec2025-120-ga51f9ba0e7-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. + using 1 OpenMP thread(s) per MPI task +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +special_bonds lj/coul 0 0 1 +pair_modify tail yes mix sixthpower + +read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 16 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 1 + special bond factors coul: 0 0 1 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 35 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.013 seconds + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.molecule_template +Read molecule template mol1: +this is a molecule template for: initial nylon crosslink, pre-reacting + 1 molecules + 0 fragments + 0 bodies + 18 atoms with max type 8 + 16 bonds with max type 8 + 25 angles with max type 25 + 23 dihedrals with max type 33 + 2 impropers with max type 3 +molecule mol2 rxn1_stp1_reacted.molecule_template +Read molecule template mol2: +this is a molecule template for: initial nylon crosslink, post-reacting + 1 molecules + 0 fragments + 0 bodies + 18 atoms with max type 9 + 17 bonds with max type 11 + 31 angles with max type 24 + 39 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol3 rxn1_stp2_unreacted.molecule_template +Read molecule template mol3: +this is a molecule template for: water condensation, pre-reacting + 1 molecules + 0 fragments + 0 bodies + 15 atoms with max type 9 + 14 bonds with max type 11 + 25 angles with max type 24 + 30 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol4 rxn1_stp2_reacted.molecule_template +Read molecule template mol4: +this is a molecule template for: water condensation, post-reacting + 1 molecules + 0 fragments + 0 bodies + 15 atoms with max type 11 + 13 bonds with max type 13 + 19 angles with max type 26 + 16 dihedrals with max type 29 + 2 impropers with max type 5 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes +WARNING: Fix bond/react: Atom affected by reaction rxn1 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) +WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density f_myrxns[*] +thermo_modify colname auto + +# restart 100 restart1 restart2 + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282--3297} +} + +- fix bond/react: https://reacter.org, https://doi.org/10.1016/j.polymer.2017.09.038, https://doi.org/10.1021/acs.macromol.0c02012, https://doi.org/10.1016/j.cpc.2024.109287 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +@Article{Gissinger24, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {Molecular Modeling of Reactive Systems with REACTER}, + journal = {Computer Physics Communications}, + year = 2024, + volume = 304, + number = 109287 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.23408048 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.018627396 + estimated relative force accuracy = 5.6095851e-05 + using double precision KISS FFT + 3d grid and FFT values/proc = 8000 3375 +Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 34 | 34 | 34 Mbytes + Step Temp Press Density f_myrxns:rxn1 f_myrxns:rxn2 + 0 300 357.25587 0.0034851739 0 0 + 50 323.13357 -36.901145 0.0034851739 1 0 + 100 303.51 11.102115 0.0034851739 1 1 + 150 332.31667 -25.20854 0.0034851739 1 1 + 200 278.87792 25.724788 0.0034851739 1 1 + 250 306.00815 -9.2221074 0.0034851739 1 1 + 300 254.72154 -5.7953243 0.0034851739 1 1 + 350 267.62849 23.758906 0.0034851739 1 1 + 400 320.81812 3.3741667 0.0034851739 1 1 + 450 376.12912 -10.240072 0.0034851739 1 1 + 500 409.47719 17.579329 0.0034851739 1 1 + 550 251.53858 -1.8557267 0.0034851739 1 1 + 600 237.09927 19.34288 0.0034851739 1 1 + 650 325.85267 12.350177 0.0034851739 1 1 + 700 281.35713 2.4348132 0.0034851739 1 1 + 750 348.96295 10.699428 0.0034851739 1 1 + 800 285.14402 -34.310532 0.0034851739 1 1 + 850 272.05347 -29.232748 0.0034851739 1 1 + 900 233.75445 25.081058 0.0034851739 1 1 + 950 270.83374 36.530225 0.0034851739 1 1 + 1000 226.39852 -25.096611 0.0034851739 1 1 + 1050 252.97685 -38.37156 0.0034851739 1 1 + 1100 298.67428 53.002074 0.0034851739 1 1 + 1150 291.35413 -0.58731897 0.0034851739 1 1 + 1200 338.55035 -12.606111 0.0034851739 1 1 + 1250 273.47404 2.607543 0.0034851739 1 1 + 1300 238.32578 103.89008 0.0034851739 1 1 + 1350 289.72019 35.589762 0.0034851739 1 1 + 1400 308.55022 -14.264782 0.0034851739 1 1 + 1450 335.61808 -4.3227051 0.0034851739 1 1 + 1500 322.5053 17.455704 0.0034851739 1 1 + 1550 394.29493 9.2107081 0.0034851739 1 1 + 1600 381.1899 17.682818 0.0034851739 1 1 + 1650 335.99677 -48.364172 0.0034851739 1 1 + 1700 303.84175 -45.864487 0.0034851739 1 1 + 1750 320.31942 -11.504271 0.0034851739 1 1 + 1800 294.21365 -26.343709 0.0034851739 1 1 + 1850 279.81064 6.0658344 0.0034851739 1 1 + 1900 303.71918 -49.271788 0.0034851739 1 1 + 1950 291.23621 5.1869409 0.0034851739 1 1 + 2000 233.32832 2.109592 0.0034851739 1 1 + 2050 341.6919 48.003744 0.0034851739 1 1 + 2100 349.44789 -42.906017 0.0034851739 1 1 + 2150 329.88667 -4.1766291 0.0034851739 1 1 + 2200 337.70336 56.336888 0.0034851739 1 1 + 2250 318.31319 -12.164076 0.0034851739 1 1 + 2300 298.29507 -6.4401592 0.0034851739 1 1 + 2350 304.95999 16.417381 0.0034851739 1 1 + 2400 290.62449 3.8105734 0.0034851739 1 1 + 2450 346.62602 51.604346 0.0034851739 1 1 + 2500 259.10879 14.228307 0.0034851739 1 1 + 2550 335.33894 -16.037611 0.0034851739 1 1 + 2600 299.89407 -9.8662594 0.0034851739 1 1 + 2650 348.15539 -8.1996299 0.0034851739 1 1 + 2700 343.85656 -72.012595 0.0034851739 1 1 + 2750 378.24423 -7.2314213 0.0034851739 1 1 + 2800 329.78551 72.122685 0.0034851739 1 1 + 2850 336.43123 -26.141529 0.0034851739 1 1 + 2900 290.77205 21.589584 0.0034851739 1 1 + 2950 286.07747 31.455029 0.0034851739 1 1 + 3000 274.54408 18.865778 0.0034851739 1 1 + 3050 237.71503 21.195126 0.0034851739 1 1 + 3100 300.19233 46.381452 0.0034851739 1 1 + 3150 310.662 -48.41422 0.0034851739 1 1 + 3200 356.68406 3.4820791 0.0034851739 1 1 + 3250 345.18655 -14.929512 0.0034851739 1 1 + 3300 303.81384 -106.62742 0.0034851739 1 1 + 3350 363.1079 53.537967 0.0034851739 1 1 + 3400 344.77548 -0.32949356 0.0034851739 1 1 + 3450 285.60132 16.994506 0.0034851739 1 1 + 3500 292.34164 27.878366 0.0034851739 1 1 + 3550 313.51585 -65.418373 0.0034851739 1 1 + 3600 299.37996 7.1201351 0.0034851739 1 1 + 3650 293.80815 25.383956 0.0034851739 1 1 + 3700 318.55512 -31.086255 0.0034851739 1 1 + 3750 338.01158 4.3233345 0.0034851739 1 1 + 3800 335.62457 -21.672062 0.0034851739 1 1 + 3850 373.55792 -18.344518 0.0034851739 1 1 + 3900 299.00966 -52.411817 0.0034851739 1 1 + 3950 348.18017 16.762978 0.0034851739 1 1 + 4000 302.36814 20.412765 0.0034851739 1 1 + 4050 304.31703 -18.932636 0.0034851739 1 1 + 4100 322.3382 -12.205649 0.0034851739 1 1 + 4150 262.29776 -46.258119 0.0034851739 1 1 + 4200 265.29241 -15.879948 0.0034851739 1 1 + 4250 337.64589 -29.097853 0.0034851739 1 1 + 4300 394.67042 5.3180839 0.0034851739 1 1 + 4350 288.70522 -2.7038433 0.0034851739 1 1 + 4400 349.62275 55.384045 0.0034851739 1 1 + 4450 350.05246 -20.531148 0.0034851739 1 1 + 4500 263.12901 39.99287 0.0034851739 1 1 + 4550 245.82317 -11.107772 0.0034851739 1 1 + 4600 215.28781 -13.078366 0.0034851739 1 1 + 4650 213.62697 18.061273 0.0034851739 1 1 + 4700 283.00551 9.1457527 0.0034851739 1 1 + 4750 322.2234 -5.6773995 0.0034851739 1 1 + 4800 321.01027 24.636298 0.0034851739 1 1 + 4850 308.37924 8.0190603 0.0034851739 1 1 + 4900 313.29993 -21.926107 0.0034851739 1 1 + 4950 318.79709 -38.641178 0.0034851739 1 1 + 5000 332.5323 -10.994049 0.0034851739 1 1 + 5050 263.77853 -19.155804 0.0034851739 1 1 + 5100 249.43481 14.049613 0.0034851739 1 1 + 5150 272.43126 2.1161776 0.0034851739 1 1 + 5200 287.20643 14.651374 0.0034851739 1 1 + 5250 227.2215 14.436162 0.0034851739 1 1 + 5300 220.70331 -12.059096 0.0034851739 1 1 + 5350 294.48483 -13.056616 0.0034851739 1 1 + 5400 301.111 -13.25331 0.0034851739 1 1 + 5450 286.4577 7.6904099 0.0034851739 1 1 + 5500 307.72688 -32.456764 0.0034851739 1 1 + 5550 284.13917 -27.497649 0.0034851739 1 1 + 5600 270.02975 -16.954712 0.0034851739 1 1 + 5650 313.97465 -1.1028839 0.0034851739 1 1 + 5700 286.18167 14.125288 0.0034851739 1 1 + 5750 269.14352 27.19375 0.0034851739 1 1 + 5800 235.50295 12.547718 0.0034851739 1 1 + 5850 218.68087 48.894385 0.0034851739 1 1 + 5900 299.41286 6.9150462 0.0034851739 1 1 + 5950 283.91534 -41.435248 0.0034851739 1 1 + 6000 351.51818 -11.971798 0.0034851739 1 1 + 6050 370.17973 8.1936067 0.0034851739 1 1 + 6100 287.87457 23.844459 0.0034851739 1 1 + 6150 282.12003 14.196677 0.0034851739 1 1 + 6200 239.67426 31.389011 0.0034851739 1 1 + 6250 265.84426 -22.797645 0.0034851739 1 1 + 6300 320.48833 13.611918 0.0034851739 1 1 + 6350 354.54726 -8.6164904 0.0034851739 1 1 + 6400 351.91168 -45.632257 0.0034851739 1 1 + 6450 404.6967 8.7160731 0.0034851739 1 1 + 6500 273.77467 19.710654 0.0034851739 1 1 + 6550 283.46688 2.8728029 0.0034851739 1 1 + 6600 241.76828 -49.04184 0.0034851739 1 1 + 6650 289.50471 12.670232 0.0034851739 1 1 + 6700 261.57213 -13.663425 0.0034851739 1 1 + 6750 292.31184 18.675826 0.0034851739 1 1 + 6800 290.61615 17.153393 0.0034851739 1 1 + 6850 345.29773 -6.8794198 0.0034851739 1 1 + 6900 382.8504 0.086203475 0.0034851739 1 1 + 6950 330.68716 22.3792 0.0034851739 1 1 + 7000 351.2043 33.53224 0.0034851739 1 1 + 7050 260.75316 -3.0830773 0.0034851739 1 1 + 7100 238.61023 -25.377481 0.0034851739 1 1 + 7150 278.02381 29.708903 0.0034851739 1 1 + 7200 281.78581 -11.613886 0.0034851739 1 1 + 7250 299.19023 -40.148778 0.0034851739 1 1 + 7300 347.16566 1.6164218 0.0034851739 1 1 + 7350 334.98219 30.334651 0.0034851739 1 1 + 7400 280.26928 -31.933329 0.0034851739 1 1 + 7450 277.48917 -5.1849913 0.0034851739 1 1 + 7500 247.47699 7.6810611 0.0034851739 1 1 + 7550 223.03144 -29.416983 0.0034851739 1 1 + 7600 272.28929 8.5690923 0.0034851739 1 1 + 7650 278.73246 106.03104 0.0034851739 1 1 + 7700 262.96706 -31.491702 0.0034851739 1 1 + 7750 330.23917 21.757497 0.0034851739 1 1 + 7800 343.96783 36.898555 0.0034851739 1 1 + 7850 341.22049 -43.387928 0.0034851739 1 1 + 7900 277.06257 -71.348468 0.0034851739 1 1 + 7950 330.90733 17.613434 0.0034851739 1 1 + 8000 310.39669 -8.2136094 0.0034851739 1 1 + 8050 310.47524 -30.623829 0.0034851739 1 1 + 8100 290.2114 -24.485156 0.0034851739 1 1 + 8150 255.01637 60.297045 0.0034851739 1 1 + 8200 266.73273 2.3178283 0.0034851739 1 1 + 8250 325.75807 -36.58488 0.0034851739 1 1 + 8300 289.72733 30.040033 0.0034851739 1 1 + 8350 326.57575 -20.981666 0.0034851739 1 1 + 8400 379.29835 44.435283 0.0034851739 1 1 + 8450 333.38125 -0.05363945 0.0034851739 1 1 + 8500 305.08411 -26.538845 0.0034851739 1 1 + 8550 349.58907 66.193068 0.0034851739 1 1 + 8600 270.32146 5.1332354 0.0034851739 1 1 + 8650 248.67123 26.592957 0.0034851739 1 1 + 8700 288.11042 34.114624 0.0034851739 1 1 + 8750 252.34031 -32.966873 0.0034851739 1 1 + 8800 304.24822 6.8056503 0.0034851739 1 1 + 8850 306.08573 27.793193 0.0034851739 1 1 + 8900 341.1829 18.131124 0.0034851739 1 1 + 8950 360.96467 -49.295482 0.0034851739 1 1 + 9000 334.98737 10.524633 0.0034851739 1 1 + 9050 283.8927 -36.034176 0.0034851739 1 1 + 9100 342.99378 25.401513 0.0034851739 1 1 + 9150 275.94637 -8.2056556 0.0034851739 1 1 + 9200 329.51306 35.725721 0.0034851739 1 1 + 9250 260.20864 -1.0676031 0.0034851739 1 1 + 9300 266.63017 -35.836913 0.0034851739 1 1 + 9350 206.63311 1.9506084 0.0034851739 1 1 + 9400 275.17708 34.35797 0.0034851739 1 1 + 9450 231.6401 4.1075349 0.0034851739 1 1 + 9500 256.90247 2.0767575 0.0034851739 1 1 + 9550 234.64698 -16.583201 0.0034851739 1 1 + 9600 299.47817 24.526294 0.0034851739 1 1 + 9650 313.68135 -56.626926 0.0034851739 1 1 + 9700 315.35263 37.357037 0.0034851739 1 1 + 9750 329.98511 -37.326607 0.0034851739 1 1 + 9800 307.94446 -4.1409988 0.0034851739 1 1 + 9850 283.99269 20.593547 0.0034851739 1 1 + 9900 323.4633 42.61777 0.0034851739 1 1 + 9950 299.79118 -42.790286 0.0034851739 1 1 + 10000 290.40265 9.5959582 0.0034851739 1 1 +Loop time of 3.99067 on 1 procs for 10000 steps with 44 atoms + +Performance: 216.505 ns/day, 0.111 hours/ns, 2505.847 timesteps/s, 110.257 katom-step/s +95.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.13952 | 0.13952 | 0.13952 | 0.0 | 3.50 +Bond | 0.46955 | 0.46955 | 0.46955 | 0.0 | 11.77 +Kspace | 3.1889 | 3.1889 | 3.1889 | 0.0 | 79.91 +Neigh | 0.0059386 | 0.0059386 | 0.0059386 | 0.0 | 0.15 +Comm | 0.034543 | 0.034543 | 0.034543 | 0.0 | 0.87 +Output | 0.0018138 | 0.0018138 | 0.0018138 | 0.0 | 0.05 +Modify | 0.10103 | 0.10103 | 0.10103 | 0.0 | 2.53 +Other | | 0.0494 | | | 1.24 + +Nlocal: 44 ave 44 max 44 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 6 ave 6 max 6 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 876 ave 876 max 876 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 876 +Ave neighs/atom = 19.909091 +Ave special neighs/atom = 6.4090909 +Neighbor list builds = 242 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data nofix +Total wall time: 0:00:04 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized.g++.4 b/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized.g++.4 new file mode 100644 index 00000000000..8545382af84 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized.g++.4 @@ -0,0 +1,449 @@ +LAMMPS (10 Dec 2025 - Development - patch_10Dec2025-120-ga51f9ba0e7-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. + using 1 OpenMP thread(s) per MPI task +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +special_bonds lj/coul 0 0 1 +pair_modify tail yes mix sixthpower + +read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 16 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 1 + special bond factors coul: 0 0 1 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 35 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.008 seconds + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.molecule_template +Read molecule template mol1: +this is a molecule template for: initial nylon crosslink, pre-reacting + 1 molecules + 0 fragments + 0 bodies + 18 atoms with max type 8 + 16 bonds with max type 8 + 25 angles with max type 25 + 23 dihedrals with max type 33 + 2 impropers with max type 3 +molecule mol2 rxn1_stp1_reacted.molecule_template +Read molecule template mol2: +this is a molecule template for: initial nylon crosslink, post-reacting + 1 molecules + 0 fragments + 0 bodies + 18 atoms with max type 9 + 17 bonds with max type 11 + 31 angles with max type 24 + 39 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol3 rxn1_stp2_unreacted.molecule_template +Read molecule template mol3: +this is a molecule template for: water condensation, pre-reacting + 1 molecules + 0 fragments + 0 bodies + 15 atoms with max type 9 + 14 bonds with max type 11 + 25 angles with max type 24 + 30 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol4 rxn1_stp2_reacted.molecule_template +Read molecule template mol4: +this is a molecule template for: water condensation, post-reacting + 1 molecules + 0 fragments + 0 bodies + 15 atoms with max type 11 + 13 bonds with max type 13 + 19 angles with max type 26 + 16 dihedrals with max type 29 + 2 impropers with max type 5 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes +WARNING: Fix bond/react: Atom affected by reaction rxn1 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) +WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density f_myrxns[*] +thermo_modify colname auto + +# restart 100 restart1 restart2 + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282--3297} +} + +- fix bond/react: https://reacter.org, https://doi.org/10.1016/j.polymer.2017.09.038, https://doi.org/10.1021/acs.macromol.0c02012, https://doi.org/10.1016/j.cpc.2024.109287 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +@Article{Gissinger24, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {Molecular Modeling of Reactive Systems with REACTER}, + journal = {Computer Physics Communications}, + year = 2024, + volume = 304, + number = 109287 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.23408048 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.018627396 + estimated relative force accuracy = 5.6095851e-05 + using double precision KISS FFT + 3d grid and FFT values/proc = 3380 960 +Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.72 | 34.28 Mbytes + Step Temp Press Density f_myrxns:rxn1 f_myrxns:rxn2 + 0 300 357.25587 0.0034851739 0 0 + 50 323.13357 -36.901145 0.0034851739 1 0 + 100 303.51 11.102115 0.0034851739 1 1 + 150 332.31667 -25.20854 0.0034851739 1 1 + 200 278.87792 25.724788 0.0034851739 1 1 + 250 306.00815 -9.2221074 0.0034851739 1 1 + 300 254.72154 -5.7953243 0.0034851739 1 1 + 350 267.62849 23.758906 0.0034851739 1 1 + 400 320.81812 3.3741667 0.0034851739 1 1 + 450 376.12912 -10.240072 0.0034851739 1 1 + 500 409.47719 17.579329 0.0034851739 1 1 + 550 251.53858 -1.8557263 0.0034851739 1 1 + 600 237.09927 19.34288 0.0034851739 1 1 + 650 325.85267 12.350178 0.0034851739 1 1 + 700 281.35713 2.4348122 0.0034851739 1 1 + 750 348.96295 10.69943 0.0034851739 1 1 + 800 285.14402 -34.310534 0.0034851739 1 1 + 850 272.05347 -29.232749 0.0034851739 1 1 + 900 233.75445 25.081061 0.0034851739 1 1 + 950 270.83373 36.530225 0.0034851739 1 1 + 1000 226.39852 -25.096609 0.0034851739 1 1 + 1050 252.97684 -38.371559 0.0034851739 1 1 + 1100 298.6743 53.00207 0.0034851739 1 1 + 1150 291.35416 -0.58732762 0.0034851739 1 1 + 1200 338.55036 -12.606167 0.0034851739 1 1 + 1250 273.47409 2.6075067 0.0034851739 1 1 + 1300 238.32577 103.89005 0.0034851739 1 1 + 1350 289.72027 35.589704 0.0034851739 1 1 + 1400 308.55006 -14.264754 0.0034851739 1 1 + 1450 335.61777 -4.3227467 0.0034851739 1 1 + 1500 322.50612 17.455534 0.0034851739 1 1 + 1550 394.29818 9.2095587 0.0034851739 1 1 + 1600 381.18229 17.684515 0.0034851739 1 1 + 1650 335.99735 -48.364365 0.0034851739 1 1 + 1700 303.84569 -45.868295 0.0034851739 1 1 + 1750 320.31574 -11.511158 0.0034851739 1 1 + 1800 294.29633 -26.351136 0.0034851739 1 1 + 1850 279.75055 6.0763871 0.0034851739 1 1 + 1900 303.74279 -49.281254 0.0034851739 1 1 + 1950 290.97419 5.2283921 0.0034851739 1 1 + 2000 233.30717 2.14398 0.0034851739 1 1 + 2050 342.01536 48.425845 0.0034851739 1 1 + 2100 348.72835 -42.383834 0.0034851739 1 1 + 2150 336.02332 -6.2496255 0.0034851739 1 1 + 2200 334.42763 50.81371 0.0034851739 1 1 + 2250 317.27217 -8.1794166 0.0034851739 1 1 + 2300 316.88329 -6.5684312 0.0034851739 1 1 + 2350 314.09517 17.266892 0.0034851739 1 1 + 2400 302.40844 0.53558662 0.0034851739 1 1 + 2450 336.96229 35.681141 0.0034851739 1 1 + 2500 259.43054 8.8787634 0.0034851739 1 1 + 2550 348.89956 -9.2313871 0.0034851739 1 1 + 2600 327.77487 -5.8117921 0.0034851739 1 1 + 2650 341.94271 4.3187206 0.0034851739 1 1 + 2700 319.36614 -53.559459 0.0034851739 1 1 + 2750 300.45201 15.794909 0.0034851739 1 1 + 2800 310.18412 61.968091 0.0034851739 1 1 + 2850 356.66083 5.8473695 0.0034851739 1 1 + 2900 298.87875 17.062576 0.0034851739 1 1 + 2950 234.83827 0.011478315 0.0034851739 1 1 + 3000 255.72021 -24.955859 0.0034851739 1 1 + 3050 261.05671 6.732158 0.0034851739 1 1 + 3100 301.20955 24.53772 0.0034851739 1 1 + 3150 347.86946 -6.4628487 0.0034851739 1 1 + 3200 360.92312 -10.270019 0.0034851739 1 1 + 3250 314.90454 -67.580652 0.0034851739 1 1 + 3300 364.99912 32.617637 0.0034851739 1 1 + 3350 343.26776 -7.6851103 0.0034851739 1 1 + 3400 321.33638 -58.879645 0.0034851739 1 1 + 3450 279.51567 -9.7718499 0.0034851739 1 1 + 3500 227.74826 -31.715622 0.0034851739 1 1 + 3550 263.33395 40.827777 0.0034851739 1 1 + 3600 269.59956 -38.697214 0.0034851739 1 1 + 3650 291.96922 -29.580877 0.0034851739 1 1 + 3700 303.13102 -0.018201864 0.0034851739 1 1 + 3750 352.31481 -63.482684 0.0034851739 1 1 + 3800 295.03656 0.89582187 0.0034851739 1 1 + 3850 302.79362 8.7511608 0.0034851739 1 1 + 3900 272.75681 0.49698704 0.0034851739 1 1 + 3950 276.27495 7.6663447 0.0034851739 1 1 + 4000 233.8973 23.040335 0.0034851739 1 1 + 4050 281.12439 -42.01751 0.0034851739 1 1 + 4100 265.13059 16.155662 0.0034851739 1 1 + 4150 298.00657 29.721948 0.0034851739 1 1 + 4200 329.08689 -24.747356 0.0034851739 1 1 + 4250 321.90673 -5.221281 0.0034851739 1 1 + 4300 337.98416 8.5210055 0.0034851739 1 1 + 4350 300.85278 -27.200192 0.0034851739 1 1 + 4400 230.3635 -20.700954 0.0034851739 1 1 + 4450 275.54429 13.023287 0.0034851739 1 1 + 4500 306.13381 -21.191264 0.0034851739 1 1 + 4550 306.1504 -2.657042 0.0034851739 1 1 + 4600 341.25401 35.059044 0.0034851739 1 1 + 4650 359.22107 -27.61101 0.0034851739 1 1 + 4700 313.55036 -5.2086023 0.0034851739 1 1 + 4750 288.2812 49.909094 0.0034851739 1 1 + 4800 298.17232 5.7234038 0.0034851739 1 1 + 4850 256.1951 -79.42617 0.0034851739 1 1 + 4900 234.48084 69.62547 0.0034851739 1 1 + 4950 269.90503 -6.4165828 0.0034851739 1 1 + 5000 350.99397 40.598777 0.0034851739 1 1 + 5050 319.33612 -1.1883368 0.0034851739 1 1 + 5100 354.42383 0.73360221 0.0034851739 1 1 + 5150 326.20748 28.873951 0.0034851739 1 1 + 5200 338.81105 8.9061462 0.0034851739 1 1 + 5250 334.86171 3.4358714 0.0034851739 1 1 + 5300 298.76104 41.006518 0.0034851739 1 1 + 5350 251.28354 32.804747 0.0034851739 1 1 + 5400 297.96019 16.420226 0.0034851739 1 1 + 5450 257.69136 27.643858 0.0034851739 1 1 + 5500 281.53877 -19.802987 0.0034851739 1 1 + 5550 316.86241 29.360565 0.0034851739 1 1 + 5600 333.00265 8.3184564 0.0034851739 1 1 + 5650 331.66339 -9.2204992 0.0034851739 1 1 + 5700 344.72494 8.3825773 0.0034851739 1 1 + 5750 336.95916 -62.14119 0.0034851739 1 1 + 5800 349.2364 -6.2073021 0.0034851739 1 1 + 5850 286.19116 -24.769794 0.0034851739 1 1 + 5900 293.18267 -16.577457 0.0034851739 1 1 + 5950 303.66858 27.73992 0.0034851739 1 1 + 6000 306.18599 -45.264957 0.0034851739 1 1 + 6050 350.36539 -34.300224 0.0034851739 1 1 + 6100 293.08904 43.428974 0.0034851739 1 1 + 6150 338.78789 -1.6127526 0.0034851739 1 1 + 6200 266.81285 -6.9547907 0.0034851739 1 1 + 6250 302.09334 -2.7802802 0.0034851739 1 1 + 6300 295.03054 -12.331247 0.0034851739 1 1 + 6350 253.47153 14.246817 0.0034851739 1 1 + 6400 231.28789 0.32901119 0.0034851739 1 1 + 6450 271.27272 -54.235953 0.0034851739 1 1 + 6500 315.04645 -42.196648 0.0034851739 1 1 + 6550 330.60481 30.307025 0.0034851739 1 1 + 6600 320.98992 -28.743816 0.0034851739 1 1 + 6650 311.66421 -16.648914 0.0034851739 1 1 + 6700 300.60892 -22.572672 0.0034851739 1 1 + 6750 324.32174 -19.310172 0.0034851739 1 1 + 6800 297.68989 -16.093886 0.0034851739 1 1 + 6850 225.0828 29.29338 0.0034851739 1 1 + 6900 267.90034 -12.372584 0.0034851739 1 1 + 6950 245.79261 -42.881342 0.0034851739 1 1 + 7000 267.62549 58.922777 0.0034851739 1 1 + 7050 323.577 -18.38004 0.0034851739 1 1 + 7100 309.68104 -95.377822 0.0034851739 1 1 + 7150 332.28546 48.537101 0.0034851739 1 1 + 7200 349.83139 15.219649 0.0034851739 1 1 + 7250 325.55181 -41.249495 0.0034851739 1 1 + 7300 335.59076 17.706127 0.0034851739 1 1 + 7350 250.05804 32.22358 0.0034851739 1 1 + 7400 243.53926 24.755601 0.0034851739 1 1 + 7450 257.25541 -8.4391308 0.0034851739 1 1 + 7500 286.82596 -23.013062 0.0034851739 1 1 + 7550 264.88657 26.041569 0.0034851739 1 1 + 7600 285.33992 56.915984 0.0034851739 1 1 + 7650 317.10869 -53.762929 0.0034851739 1 1 + 7700 274.03399 -19.368253 0.0034851739 1 1 + 7750 278.77732 9.0740867 0.0034851739 1 1 + 7800 251.09437 23.963052 0.0034851739 1 1 + 7850 312.96586 0.68606531 0.0034851739 1 1 + 7900 272.57586 -16.82951 0.0034851739 1 1 + 7950 284.09348 2.0393754 0.0034851739 1 1 + 8000 297.93713 2.9073607 0.0034851739 1 1 + 8050 232.14368 -5.8999336 0.0034851739 1 1 + 8100 239.17712 -48.143457 0.0034851739 1 1 + 8150 281.52221 18.509439 0.0034851739 1 1 + 8200 293.08621 17.448713 0.0034851739 1 1 + 8250 294.74715 -34.751866 0.0034851739 1 1 + 8300 375.10348 -12.616628 0.0034851739 1 1 + 8350 296.77171 -28.951003 0.0034851739 1 1 + 8400 328.74999 -15.981702 0.0034851739 1 1 + 8450 347.02027 5.1750774 0.0034851739 1 1 + 8500 236.88904 59.341387 0.0034851739 1 1 + 8550 296.86734 -7.9510325 0.0034851739 1 1 + 8600 286.27144 54.121588 0.0034851739 1 1 + 8650 261.56411 27.022605 0.0034851739 1 1 + 8700 225.62856 -73.329643 0.0034851739 1 1 + 8750 268.25581 -30.45963 0.0034851739 1 1 + 8800 210.13484 49.847057 0.0034851739 1 1 + 8850 293.60544 47.320396 0.0034851739 1 1 + 8900 324.86781 -53.367836 0.0034851739 1 1 + 8950 386.26415 10.666845 0.0034851739 1 1 + 9000 320.21521 -40.989701 0.0034851739 1 1 + 9050 327.04554 -4.727706 0.0034851739 1 1 + 9100 279.63775 75.132034 0.0034851739 1 1 + 9150 299.20962 30.916634 0.0034851739 1 1 + 9200 249.44089 -4.8675917 0.0034851739 1 1 + 9250 325.92179 -8.7644595 0.0034851739 1 1 + 9300 228.532 -18.595612 0.0034851739 1 1 + 9350 296.48345 23.397966 0.0034851739 1 1 + 9400 246.75044 -39.651194 0.0034851739 1 1 + 9450 261.86878 5.8508137 0.0034851739 1 1 + 9500 341.58406 19.801719 0.0034851739 1 1 + 9550 350.96696 -16.243021 0.0034851739 1 1 + 9600 366.30949 3.3855035 0.0034851739 1 1 + 9650 321.26751 30.515937 0.0034851739 1 1 + 9700 351.86405 -21.004306 0.0034851739 1 1 + 9750 286.96073 -46.078369 0.0034851739 1 1 + 9800 247.41785 9.7089291 0.0034851739 1 1 + 9850 248.92427 -19.059663 0.0034851739 1 1 + 9900 240.6546 19.699102 0.0034851739 1 1 + 9950 251.56896 -59.269143 0.0034851739 1 1 + 10000 315.94702 -34.596575 0.0034851739 1 1 +Loop time of 2.13311 on 4 procs for 10000 steps with 44 atoms + +Performance: 405.042 ns/day, 0.059 hours/ns, 4687.986 timesteps/s, 206.271 katom-step/s +92.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.016525 | 0.051358 | 0.12984 | 20.5 | 2.41 +Bond | 0.016218 | 0.13122 | 0.42052 | 46.5 | 6.15 +Kspace | 1.2385 | 1.5657 | 1.6991 | 15.3 | 73.40 +Neigh | 0.0054793 | 0.0055016 | 0.0055097 | 0.0 | 0.26 +Comm | 0.044979 | 0.05426 | 0.073946 | 5.1 | 2.54 +Output | 0.001607 | 0.0018414 | 0.002541 | 0.9 | 0.09 +Modify | 0.22851 | 0.26766 | 0.29361 | 5.3 | 12.55 +Other | | 0.05559 | | | 2.61 + +Nlocal: 11 ave 44 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 18 ave 44 max 0 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Neighs: 226.75 ave 907 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 907 +Ave neighs/atom = 20.613636 +Ave special neighs/atom = 6.4090909 +Neighbor list builds = 249 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data nofix +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized_variable_probability.g++.1 b/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized_variable_probability.g++.1 new file mode 100644 index 00000000000..917615e9497 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized_variable_probability.g++.1 @@ -0,0 +1,274 @@ +LAMMPS (10 Dec 2025 - Development - patch_10Dec2025-120-ga51f9ba0e7-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. + using 1 OpenMP thread(s) per MPI task +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +special_bonds lj/coul 0 0 1 +pair_modify tail yes mix sixthpower + +read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 16 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 1 + special bond factors coul: 0 0 1 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 35 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.013 seconds + +variable runsteps equal 1000 +variable prob1 equal step/v_runsteps*2+0.1 +variable prob2 equal (step/v_runsteps)>0.5 + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.molecule_template +Read molecule template mol1: +this is a molecule template for: initial nylon crosslink, pre-reacting + 1 molecules + 0 fragments + 0 bodies + 18 atoms with max type 8 + 16 bonds with max type 8 + 25 angles with max type 25 + 23 dihedrals with max type 33 + 2 impropers with max type 3 +molecule mol2 rxn1_stp1_reacted.molecule_template +Read molecule template mol2: +this is a molecule template for: initial nylon crosslink, post-reacting + 1 molecules + 0 fragments + 0 bodies + 18 atoms with max type 9 + 17 bonds with max type 11 + 31 angles with max type 24 + 39 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol3 rxn1_stp2_unreacted.molecule_template +Read molecule template mol3: +this is a molecule template for: water condensation, pre-reacting + 1 molecules + 0 fragments + 0 bodies + 15 atoms with max type 9 + 14 bonds with max type 11 + 25 angles with max type 24 + 30 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol4 rxn1_stp2_reacted.molecule_template +Read molecule template mol4: +this is a molecule template for: water condensation, post-reacting + 1 molecules + 0 fragments + 0 bodies + 15 atoms with max type 11 + 13 bonds with max type 13 + 19 angles with max type 26 + 16 dihedrals with max type 29 + 2 impropers with max type 5 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 5.0 mol1 mol2 rxn1_stp1_map prob v_prob1 1234 react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map prob v_prob2 1234 rescale_charges yes +WARNING: Fix bond/react: Atom affected by reaction rxn1 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) +WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density v_prob1 v_prob2 f_myrxns[*] +thermo_modify colname auto + +# restart 100 restart1 restart2 + +run ${runsteps} +run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282--3297} +} + +- fix bond/react: https://reacter.org, https://doi.org/10.1016/j.polymer.2017.09.038, https://doi.org/10.1021/acs.macromol.0c02012, https://doi.org/10.1016/j.cpc.2024.109287 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +@Article{Gissinger24, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {Molecular Modeling of Reactive Systems with REACTER}, + journal = {Computer Physics Communications}, + year = 2024, + volume = 304, + number = 109287 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.23408048 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.018627396 + estimated relative force accuracy = 5.6095851e-05 + using double precision KISS FFT + 3d grid and FFT values/proc = 8000 3375 +Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 34 | 34 | 34 Mbytes + Step Temp Press Density v_prob1 v_prob2 f_myrxns:rxn1 f_myrxns:rxn2 + 0 300 357.25587 0.0034851739 0.1 0 0 0 + 50 297.593 -73.636858 0.0034851739 0.2 0 1 0 + 100 635.69969 -16.634729 0.0034851739 0.3 0 1 0 + 150 472.13618 -9.2124217 0.0034851739 0.4 0 1 0 + 200 312.18406 26.886352 0.0034851739 0.5 0 1 0 + 250 387.67728 -7.1190648 0.0034851739 0.6 0 1 0 + 300 373.31314 9.8600863 0.0034851739 0.7 0 1 0 + 350 318.46709 23.758216 0.0034851739 0.8 0 1 0 + 400 262.5636 -13.708812 0.0034851739 0.9 0 1 0 + 450 256.08862 2.5260887 0.0034851739 1 0 1 0 + 500 281.02171 15.736542 0.0034851739 1.1 0 1 0 + 550 235.12894 41.603483 0.0034851739 1.2 1 1 1 + 600 241.94013 34.146894 0.0034851739 1.3 1 1 1 + 650 241.17824 0.22806577 0.0034851739 1.4 1 1 1 + 700 238.98932 15.356012 0.0034851739 1.5 1 1 1 + 750 250.51355 -1.1167934 0.0034851739 1.6 1 1 1 + 800 309.81814 -4.2476216 0.0034851739 1.7 1 1 1 + 850 333.7352 -28.951689 0.0034851739 1.8 1 1 1 + 900 429.57911 -5.8780302 0.0034851739 1.9 1 1 1 + 950 356.68633 19.627819 0.0034851739 2 1 1 1 + 1000 253.07917 -23.352616 0.0034851739 2.1 1 1 1 +Loop time of 0.40705 on 1 procs for 1000 steps with 44 atoms + +Performance: 212.259 ns/day, 0.113 hours/ns, 2456.698 timesteps/s, 108.095 katom-step/s +97.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.013818 | 0.013818 | 0.013818 | 0.0 | 3.39 +Bond | 0.049618 | 0.049618 | 0.049618 | 0.0 | 12.19 +Kspace | 0.31789 | 0.31789 | 0.31789 | 0.0 | 78.10 +Neigh | 0.001021 | 0.001021 | 0.001021 | 0.0 | 0.25 +Comm | 0.0034781 | 0.0034781 | 0.0034781 | 0.0 | 0.85 +Output | 0.00032539 | 0.00032539 | 0.00032539 | 0.0 | 0.08 +Modify | 0.015918 | 0.015918 | 0.015918 | 0.0 | 3.91 +Other | | 0.004984 | | | 1.22 + +Nlocal: 44 ave 44 max 44 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 827 ave 827 max 827 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 827 +Ave neighs/atom = 18.795455 +Ave special neighs/atom = 6.4090909 +Neighbor list builds = 31 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data nofix +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized_variable_probability.g++.4 b/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized_variable_probability.g++.4 new file mode 100644 index 00000000000..401d6a0ef6e --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized_variable_probability.g++.4 @@ -0,0 +1,274 @@ +LAMMPS (10 Dec 2025 - Development - patch_10Dec2025-120-ga51f9ba0e7-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. + using 1 OpenMP thread(s) per MPI task +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +special_bonds lj/coul 0 0 1 +pair_modify tail yes mix sixthpower + +read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 16 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 1 + special bond factors coul: 0 0 1 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 35 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.014 seconds + +variable runsteps equal 1000 +variable prob1 equal step/v_runsteps*2+0.1 +variable prob2 equal (step/v_runsteps)>0.5 + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.molecule_template +Read molecule template mol1: +this is a molecule template for: initial nylon crosslink, pre-reacting + 1 molecules + 0 fragments + 0 bodies + 18 atoms with max type 8 + 16 bonds with max type 8 + 25 angles with max type 25 + 23 dihedrals with max type 33 + 2 impropers with max type 3 +molecule mol2 rxn1_stp1_reacted.molecule_template +Read molecule template mol2: +this is a molecule template for: initial nylon crosslink, post-reacting + 1 molecules + 0 fragments + 0 bodies + 18 atoms with max type 9 + 17 bonds with max type 11 + 31 angles with max type 24 + 39 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol3 rxn1_stp2_unreacted.molecule_template +Read molecule template mol3: +this is a molecule template for: water condensation, pre-reacting + 1 molecules + 0 fragments + 0 bodies + 15 atoms with max type 9 + 14 bonds with max type 11 + 25 angles with max type 24 + 30 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol4 rxn1_stp2_reacted.molecule_template +Read molecule template mol4: +this is a molecule template for: water condensation, post-reacting + 1 molecules + 0 fragments + 0 bodies + 15 atoms with max type 11 + 13 bonds with max type 13 + 19 angles with max type 26 + 16 dihedrals with max type 29 + 2 impropers with max type 5 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 5.0 mol1 mol2 rxn1_stp1_map prob v_prob1 1234 react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map prob v_prob2 1234 rescale_charges yes +WARNING: Fix bond/react: Atom affected by reaction rxn1 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) +WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density v_prob1 v_prob2 f_myrxns[*] +thermo_modify colname auto + +# restart 100 restart1 restart2 + +run ${runsteps} +run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282--3297} +} + +- fix bond/react: https://reacter.org, https://doi.org/10.1016/j.polymer.2017.09.038, https://doi.org/10.1021/acs.macromol.0c02012, https://doi.org/10.1016/j.cpc.2024.109287 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +@Article{Gissinger24, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {Molecular Modeling of Reactive Systems with REACTER}, + journal = {Computer Physics Communications}, + year = 2024, + volume = 304, + number = 109287 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.23408048 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.018627396 + estimated relative force accuracy = 5.6095851e-05 + using double precision KISS FFT + 3d grid and FFT values/proc = 3380 960 +Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.72 | 34.28 Mbytes + Step Temp Press Density v_prob1 v_prob2 f_myrxns:rxn1 f_myrxns:rxn2 + 0 300 357.25587 0.0034851739 0.1 0 0 0 + 50 309.04364 -44.893527 0.0034851739 0.2 0 1 0 + 100 589.37333 -67.071528 0.0034851739 0.3 0 1 0 + 150 618.85066 -27.62431 0.0034851739 0.4 0 1 0 + 200 590.83633 -8.4502898 0.0034851739 0.5 0 1 0 + 250 424.21214 -18.805456 0.0034851739 0.6 0 1 0 + 300 379.29253 -53.636603 0.0034851739 0.7 0 1 0 + 350 322.82257 25.689105 0.0034851739 0.8 0 1 0 + 400 288.58223 5.1539476 0.0034851739 0.9 0 1 0 + 450 242.08086 -41.170718 0.0034851739 1 0 1 0 + 500 292.10549 -51.176697 0.0034851739 1.1 0 1 0 + 550 215.25272 15.57191 0.0034851739 1.2 1 1 1 + 600 274.36725 17.873224 0.0034851739 1.3 1 1 1 + 650 284.3847 -25.412561 0.0034851739 1.4 1 1 1 + 700 339.44889 9.3842034 0.0034851739 1.5 1 1 1 + 750 309.58637 15.911362 0.0034851739 1.6 1 1 1 + 800 344.69627 30.869614 0.0034851739 1.7 1 1 1 + 850 303.19449 -13.292901 0.0034851739 1.8 1 1 1 + 900 282.21839 65.294443 0.0034851739 1.9 1 1 1 + 950 319.01904 -27.224062 0.0034851739 2 1 1 1 + 1000 284.0784 25.378691 0.0034851739 2.1 1 1 1 +Loop time of 0.218585 on 4 procs for 1000 steps with 44 atoms + +Performance: 395.270 ns/day, 0.061 hours/ns, 4574.887 timesteps/s, 201.295 katom-step/s +91.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0016695 | 0.0056227 | 0.0095739 | 5.3 | 2.57 +Bond | 0.0016665 | 0.014093 | 0.033524 | 11.3 | 6.45 +Kspace | 0.12764 | 0.1489 | 0.16368 | 4.0 | 68.12 +Neigh | 0.00064261 | 0.0007357 | 0.00077083 | 0.0 | 0.34 +Comm | 0.0048789 | 0.0057607 | 0.0071 | 1.2 | 2.64 +Output | 0.00062878 | 0.00066602 | 0.00077775 | 0.0 | 0.30 +Modify | 0.034703 | 0.037091 | 0.03954 | 1.2 | 16.97 +Other | | 0.00572 | | | 2.62 + +Nlocal: 11 ave 28 max 0 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Nghost: 33 ave 44 max 16 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Neighs: 214.75 ave 630 max 0 min +Histogram: 2 0 0 1 0 0 0 0 0 1 + +Total # of neighbors = 859 +Ave neighs/atom = 19.522727 +Ave special neighs/atom = 6.4090909 +Neighbor list builds = 26 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data nofix +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.unstabilized.g++.1 b/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.unstabilized.g++.1 new file mode 100644 index 00000000000..05a55b42246 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.unstabilized.g++.1 @@ -0,0 +1,265 @@ +LAMMPS (10 Dec 2025 - Development - patch_10Dec2025-120-ga51f9ba0e7-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. + using 1 OpenMP thread(s) per MPI task +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +special_bonds lj/coul 0 0 1 +pair_modify tail yes mix sixthpower + +read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 16 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 1 + special bond factors coul: 0 0 1 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 35 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.013 seconds + + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.molecule_template +Read molecule template mol1: +this is a molecule template for: initial nylon crosslink, pre-reacting + 1 molecules + 0 fragments + 0 bodies + 18 atoms with max type 8 + 16 bonds with max type 8 + 25 angles with max type 25 + 23 dihedrals with max type 33 + 2 impropers with max type 3 +molecule mol2 rxn1_stp1_reacted.molecule_template +Read molecule template mol2: +this is a molecule template for: initial nylon crosslink, post-reacting + 1 molecules + 0 fragments + 0 bodies + 18 atoms with max type 9 + 17 bonds with max type 11 + 31 angles with max type 24 + 39 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol3 rxn1_stp2_unreacted.molecule_template +Read molecule template mol3: +this is a molecule template for: water condensation, pre-reacting + 1 molecules + 0 fragments + 0 bodies + 15 atoms with max type 9 + 14 bonds with max type 11 + 25 angles with max type 24 + 30 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol4 rxn1_stp2_reacted.molecule_template +Read molecule template mol4: +this is a molecule template for: water condensation, post-reacting + 1 molecules + 0 fragments + 0 bodies + 15 atoms with max type 11 + 13 bonds with max type 13 + 19 angles with max type 26 + 16 dihedrals with max type 29 + 2 impropers with max type 5 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels + +fix myrxns all bond/react stabilization no react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes +WARNING: Fix bond/react: Atom affected by reaction rxn1 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) +WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) +dynamic group bond_react_MASTER_group defined + +fix 1 all nve/limit .03 + +thermo_style custom step temp press density f_myrxns[*] +thermo_modify colname auto + +# restart 100 restart1 restart2 + +run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282--3297} +} + +- fix bond/react: https://reacter.org, https://doi.org/10.1016/j.polymer.2017.09.038, https://doi.org/10.1021/acs.macromol.0c02012, https://doi.org/10.1016/j.cpc.2024.109287 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +@Article{Gissinger24, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {Molecular Modeling of Reactive Systems with REACTER}, + journal = {Computer Physics Communications}, + year = 2024, + volume = 304, + number = 109287 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.23408048 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.018627396 + estimated relative force accuracy = 5.6095851e-05 + using double precision KISS FFT + 3d grid and FFT values/proc = 8000 3375 +Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 33.94 | 33.94 | 33.94 Mbytes + Step Temp Press Density f_myrxns:rxn1 f_myrxns:rxn2 + 0 300 357.25587 0.0034851739 0 0 + 50 618.84599 -54.277814 0.0034851739 1 0 + 100 637.6005 29.137861 0.0034851739 1 1 + 150 328.95745 9.360084 0.0034851739 1 1 + 200 350.18518 -41.575227 0.0034851739 1 1 + 250 298.3552 -38.859769 0.0034851739 1 1 + 300 305.55675 9.7354805 0.0034851739 1 1 + 350 279.89918 14.934344 0.0034851739 1 1 + 400 344.74622 -9.0836987 0.0034851739 1 1 + 450 340.16608 -1.8402841 0.0034851739 1 1 + 500 337.66172 -20.221609 0.0034851739 1 1 + 550 299.32583 -6.2997914 0.0034851739 1 1 + 600 276.11416 -1.0711093 0.0034851739 1 1 + 650 280.6316 9.5284017 0.0034851739 1 1 + 700 220.28799 5.5872301 0.0034851739 1 1 + 750 242.1958 9.2274784 0.0034851739 1 1 + 800 237.12035 17.207233 0.0034851739 1 1 + 850 242.99316 -18.656211 0.0034851739 1 1 + 900 253.14562 8.8365064 0.0034851739 1 1 + 950 209.56259 27.184259 0.0034851739 1 1 + 1000 236.86804 -27.03529 0.0034851739 1 1 +Loop time of 0.401613 on 1 procs for 1000 steps with 44 atoms + +Performance: 215.133 ns/day, 0.112 hours/ns, 2489.960 timesteps/s, 109.558 katom-step/s +96.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.012966 | 0.012966 | 0.012966 | 0.0 | 3.23 +Bond | 0.047729 | 0.047729 | 0.047729 | 0.0 | 11.88 +Kspace | 0.32269 | 0.32269 | 0.32269 | 0.0 | 80.35 +Neigh | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.18 +Comm | 0.0034484 | 0.0034484 | 0.0034484 | 0.0 | 0.86 +Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.06 +Modify | 0.0088698 | 0.0088698 | 0.0088698 | 0.0 | 2.21 +Other | | 0.004941 | | | 1.23 + +Nlocal: 44 ave 44 max 44 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 819 ave 819 max 819 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 819 +Ave neighs/atom = 18.613636 +Ave special neighs/atom = 6.4090909 +Neighbor list builds = 26 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data nofix +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.unstabilized.g++.4 b/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.unstabilized.g++.4 new file mode 100644 index 00000000000..528d4c43998 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.unstabilized.g++.4 @@ -0,0 +1,265 @@ +LAMMPS (10 Dec 2025 - Development - patch_10Dec2025-120-ga51f9ba0e7-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. + using 1 OpenMP thread(s) per MPI task +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +special_bonds lj/coul 0 0 1 +pair_modify tail yes mix sixthpower + +read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 16 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 1 + special bond factors coul: 0 0 1 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 35 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.008 seconds + + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.molecule_template +Read molecule template mol1: +this is a molecule template for: initial nylon crosslink, pre-reacting + 1 molecules + 0 fragments + 0 bodies + 18 atoms with max type 8 + 16 bonds with max type 8 + 25 angles with max type 25 + 23 dihedrals with max type 33 + 2 impropers with max type 3 +molecule mol2 rxn1_stp1_reacted.molecule_template +Read molecule template mol2: +this is a molecule template for: initial nylon crosslink, post-reacting + 1 molecules + 0 fragments + 0 bodies + 18 atoms with max type 9 + 17 bonds with max type 11 + 31 angles with max type 24 + 39 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol3 rxn1_stp2_unreacted.molecule_template +Read molecule template mol3: +this is a molecule template for: water condensation, pre-reacting + 1 molecules + 0 fragments + 0 bodies + 15 atoms with max type 9 + 14 bonds with max type 11 + 25 angles with max type 24 + 30 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol4 rxn1_stp2_reacted.molecule_template +Read molecule template mol4: +this is a molecule template for: water condensation, post-reacting + 1 molecules + 0 fragments + 0 bodies + 15 atoms with max type 11 + 13 bonds with max type 13 + 19 angles with max type 26 + 16 dihedrals with max type 29 + 2 impropers with max type 5 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels + +fix myrxns all bond/react stabilization no react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes +WARNING: Fix bond/react: Atom affected by reaction rxn1 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) +WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) +dynamic group bond_react_MASTER_group defined + +fix 1 all nve/limit .03 + +thermo_style custom step temp press density f_myrxns[*] +thermo_modify colname auto + +# restart 100 restart1 restart2 + +run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282--3297} +} + +- fix bond/react: https://reacter.org, https://doi.org/10.1016/j.polymer.2017.09.038, https://doi.org/10.1021/acs.macromol.0c02012, https://doi.org/10.1016/j.cpc.2024.109287 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +@Article{Gissinger24, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {Molecular Modeling of Reactive Systems with REACTER}, + journal = {Computer Physics Communications}, + year = 2024, + volume = 304, + number = 109287 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.23408048 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.018627396 + estimated relative force accuracy = 5.6095851e-05 + using double precision KISS FFT + 3d grid and FFT values/proc = 3380 960 +Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 33.43 | 33.66 | 34.22 Mbytes + Step Temp Press Density f_myrxns:rxn1 f_myrxns:rxn2 + 0 300 357.25587 0.0034851739 0 0 + 50 618.84599 -54.277814 0.0034851739 1 0 + 100 637.6005 29.137861 0.0034851739 1 1 + 150 328.95745 9.360084 0.0034851739 1 1 + 200 350.18518 -41.575227 0.0034851739 1 1 + 250 298.3552 -38.859769 0.0034851739 1 1 + 300 305.55675 9.7354805 0.0034851739 1 1 + 350 279.89918 14.934344 0.0034851739 1 1 + 400 344.74622 -9.0836987 0.0034851739 1 1 + 450 340.16608 -1.8402841 0.0034851739 1 1 + 500 337.66172 -20.221609 0.0034851739 1 1 + 550 299.32583 -6.2997914 0.0034851739 1 1 + 600 276.11416 -1.0711094 0.0034851739 1 1 + 650 280.6316 9.5284019 0.0034851739 1 1 + 700 220.28799 5.5872302 0.0034851739 1 1 + 750 242.1958 9.2274785 0.0034851739 1 1 + 800 237.12035 17.207234 0.0034851739 1 1 + 850 242.99316 -18.656211 0.0034851739 1 1 + 900 253.14562 8.8365069 0.0034851739 1 1 + 950 209.56259 27.184259 0.0034851739 1 1 + 1000 236.86804 -27.03529 0.0034851739 1 1 +Loop time of 0.210884 on 4 procs for 1000 steps with 44 atoms + +Performance: 409.705 ns/day, 0.059 hours/ns, 4741.953 timesteps/s, 208.646 katom-step/s +87.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0016674 | 0.0050711 | 0.010487 | 5.2 | 2.40 +Bond | 0.0016081 | 0.013403 | 0.030965 | 10.8 | 6.36 +Kspace | 0.13413 | 0.15468 | 0.16819 | 3.7 | 73.35 +Neigh | 0.0006915 | 0.00071954 | 0.00073249 | 0.0 | 0.34 +Comm | 0.0047863 | 0.0058585 | 0.007688 | 1.6 | 2.78 +Output | 0.000201 | 0.00023542 | 0.00033866 | 0.0 | 0.11 +Modify | 0.022479 | 0.02522 | 0.027994 | 1.7 | 11.96 +Other | | 0.005696 | | | 2.70 + +Nlocal: 11 ave 36 max 0 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +Nghost: 28.75 ave 37 max 5 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 204.75 ave 773 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 819 +Ave neighs/atom = 18.613636 +Ave special neighs/atom = 6.4090909 +Neighbor list builds = 26 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data nofix +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_map b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_map new file mode 100644 index 00000000000..0de209fdfdc --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_map @@ -0,0 +1,35 @@ +this is a nominal superimpose file + +2 edgeIDs +18 equivalences + +InitiatorIDs + +10 +1 + +EdgeIDs + +16 +8 + +Equivalences + +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 +16 16 +17 17 +18 18 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_reacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_reacted.molecule_template new file mode 100644 index 00000000000..cb748dbf2ff --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_reacted.molecule_template @@ -0,0 +1,131 @@ +this is a molecule template for: initial nylon crosslink, post-reacting + + 18 atoms + 17 bonds + 39 dihedrals + 0 impropers + +Coords + + 1 -5.522237178 -0.752722499 1.631158408 + 2 -5.170398325 -0.545733378 0.178129978 + 3 -6.469694974 -0.553071841 -0.648889109 + 4 -6.052075697 -1.721152483 1.744647858 + 5 -6.183058842 0.071386755 1.971497329 + 6 -4.489339595 -1.389196844 -0.173156276 + 7 -4.637590712 0.453703382 0.051251954 + 8 -5.618657658 0.138918810 4.386106928 + 9 -4.669491736 -0.989818781 3.943591338 + 10 -4.270193542 -0.766405234 2.474102239 + 11 -3.348470373 -1.875393291 2.024289246 + 12 -3.569793683 0.564183226 2.345995471 + 13 -5.201078949 -1.993301389 4.044218837 + 14 -3.736681607 -0.984819193 4.598304847 + 15 -4.255401979 1.370923174 2.679069013 + 16 -6.136393628 -0.339866195 -2.136774990 + 17 -6.996331494 -1.555519161 -0.517408063 + 18 -7.153308038 0.284949373 -0.289930394 + +Types + + 1 n + 2 c2 + 3 c2 + 4 hn + 5 hn + 6 hc + 7 hc + 8 c2 + 9 c2 + 10 c_1 + 11 o_1 + 12 o + 13 hc + 14 hc + 15 ho + 16 c2 + 17 hc + 18 hc + +Molecules + + 1 1 + 2 1 + 3 1 + 4 1 + 5 1 + 6 1 + 7 1 + 8 1 + 9 1 + 10 1 + 11 1 + 12 1 + 13 1 + 14 1 + 15 1 + 16 1 + 17 1 + 18 1 + +Bonds + + 1 n-c2 1 2 + 2 n-hn 1 4 + 3 n-hn 1 5 + 4 n-c_1 1 10 + 5 c2-c2 2 3 + 6 c2-hc 2 6 + 7 c2-hc 2 7 + 8 c2-c2 3 16 + 9 c2-hc 3 17 + 10 c2-hc 3 18 + 11 c2-c2 8 9 + 12 c2-c_1 9 10 + 13 c2-hc 9 13 + 14 c2-hc 9 14 + 15 c_1-o_1 10 11 + 16 c_1-o 10 12 + 17 o-ho 12 15 + +Dihedrals + + 1 hn-n-c2-c2 4 1 2 3 + 2 hn-n-c2-hc 4 1 2 6 + 3 hn-n-c2-hc 4 1 2 7 + 4 hn-n-c2-c2 5 1 2 3 + 5 hn-n-c2-hc 5 1 2 6 + 6 hn-n-c2-hc 5 1 2 7 + 7 c_1-n-c2-c2 10 1 2 3 + 8 c_1-n-c2-hc 10 1 2 6 + 9 c_1-n-c2-hc 10 1 2 7 + 10 c2-n-c_1-c2 2 1 10 9 + 11 c2-n-c_1-o_1 2 1 10 11 + 12 c2-n-c_1-o 2 1 10 12 + 13 hn-n-c_1-c2 4 1 10 9 + 14 hn-n-c_1-o_1 4 1 10 11 + 15 hn-n-c_1-o 4 1 10 12 + 16 hn-n-c_1-c2 5 1 10 9 + 17 hn-n-c_1-o_1 5 1 10 11 + 18 hn-n-c_1-o 5 1 10 12 + 19 n-c2-c2-c2 1 2 3 16 + 20 n-c2-c2-hc 1 2 3 17 + 21 n-c2-c2-hc 1 2 3 18 + 22 c2-c2-c2-hc 16 3 2 6 + 23 hc-c2-c2-hc 6 2 3 17 + 24 hc-c2-c2-hc 6 2 3 18 + 25 c2-c2-c2-hc 16 3 2 7 + 26 hc-c2-c2-hc 7 2 3 17 + 27 hc-c2-c2-hc 7 2 3 18 + 28 c2-c2-c_1-o_1 8 9 10 11 + 29 c2-c2-c_1-o 8 9 10 12 + 30 c2-c2-c_1-n 8 9 10 1 + 31 hc-c2-c_1-o_1 13 9 10 11 + 32 hc-c2-c_1-o 13 9 10 12 + 33 hc-c2-c_1-n 13 9 10 1 + 34 hc-c2-c_1-o_1 14 9 10 11 + 35 hc-c2-c_1-o 14 9 10 12 + 36 hc-c2-c_1-n 14 9 10 1 + 37 c2-c_1-o-ho 9 10 12 15 + 38 o_1-c_1-o-ho 11 10 12 15 + 39 n-c_1-o-ho 1 10 12 15 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_unreacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_unreacted.molecule_template new file mode 100644 index 00000000000..c6e76f6d205 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_unreacted.molecule_template @@ -0,0 +1,140 @@ +this is a molecule template for: initial nylon crosslink, pre-reacting + + 18 atoms + 16 bonds + 23 dihedrals + 2 impropers + +Coords + + 1 -4.922858499 -0.946981747 1.146055346 + 2 -5.047194816 -0.935266843 -0.358172771 + 3 -6.526281447 -0.755365854 -0.743523227 + 4 -5.282604074 0.020446894 1.552710361 + 5 -3.860696509 -1.095850190 1.428304925 + 6 -4.662381862 -1.920899862 -0.781524026 + 7 -4.433976540 -0.072765142 -0.784070641 + 8 -5.506279186 0.202610302 4.825815562 + 9 -4.449176624 -0.844592213 4.423366146 + 10 -4.103915981 -0.749628655 2.925195217 + 11 -3.376248536 -1.886171498 2.245643443 + 12 -4.493235430 0.477213651 2.137199034 + 13 -4.849052953 -1.888876753 4.663993750 + 14 -3.491822950 -0.662913310 5.018510248 + 15 -5.020776528 1.189745133 2.805427194 + 16 -3.964987378 2.900602044 -1.551341170 + 17 -4.460693773 2.836101897 0.668881952 + 18 -4.828494000 3.219655862 -0.122111278 + +Types + + 1 na + 2 c2 + 3 c2 + 4 hn + 5 hn + 6 hc + 7 hc + 8 c2 + 9 c2 + 10 c_1 + 11 o_1 + 12 o + 13 hc + 14 hc + 15 ho + 16 c2 + 17 hc + 18 hc + +Charges + + 1 -0.300000 + 2 0.000000 + 3 0.000000 + 4 0.000000 + 5 0.000000 + 6 0.000000 + 7 0.000000 + 8 0.000000 + 9 0.000000 + 10 0.300000 + 11 0.000000 + 12 0.000000 + 13 0.000000 + 14 0.000000 + 15 0.000000 + 16 0.000000 + 17 0.000000 + 18 0.000000 + +Molecules + + 1 1 + 2 1 + 3 1 + 4 1 + 5 1 + 6 1 + 7 1 + 8 1 + 9 1 + 10 1 + 11 1 + 12 1 + 13 1 + 14 1 + 15 1 + 16 1 + 17 1 + 18 1 + +Bonds + + 1 na-c2 1 2 + 2 na-hn 1 4 + 3 na-hn 1 5 + 4 c2-c2 2 3 + 5 c2-hc 2 6 + 6 c2-hc 2 7 + 7 c2-c2 3 16 + 8 c2-hc 3 17 + 9 c2-hc 3 18 + 10 c2-c2 8 9 + 11 c2-c_1 9 10 + 12 c2-hc 9 13 + 13 c2-hc 9 14 + 14 c_1-o_1 10 11 + 15 c_1-o 10 12 + 16 o-ho 12 15 + +Dihedrals + + 1 hn-na-c2-c2 4 1 2 3 + 2 hn-na-c2-hc 4 1 2 6 + 3 hn-na-c2-hc 4 1 2 7 + 4 hn-na-c2-c2 5 1 2 3 + 5 hn-na-c2-hc 5 1 2 6 + 6 hn-na-c2-hc 5 1 2 7 + 7 na-c2-c2-c2 1 2 3 16 + 8 na-c2-c2-hc 1 2 3 17 + 9 na-c2-c2-hc 1 2 3 18 + 10 c2-c2-c2-hc 16 3 2 6 + 11 hc-c2-c2-hc 6 2 3 17 + 12 hc-c2-c2-hc 6 2 3 18 + 13 c2-c2-c2-hc 16 3 2 7 + 14 hc-c2-c2-hc 7 2 3 17 + 15 hc-c2-c2-hc 7 2 3 18 + 16 c2-c2-c_1-o_1 8 9 10 11 + 17 c2-c2-c_1-o 8 9 10 12 + 18 hc-c2-c_1-o_1 13 9 10 11 + 19 hc-c2-c_1-o 13 9 10 12 + 20 hc-c2-c_1-o_1 14 9 10 11 + 21 hc-c2-c_1-o 14 9 10 12 + 22 c2-c_1-o-ho 9 10 12 15 + 23 o_1-c_1-o-ho 11 10 12 15 + +Impropers + + 1 c2-na-hn-hn 2 1 4 5 + 2 c2-c_1-o_1-o 9 10 11 12 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_map b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_map new file mode 100644 index 00000000000..8389688dd53 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_map @@ -0,0 +1,32 @@ +this is a nominal superimpose file + +2 edgeIDs +15 equivalences + +InitiatorIDs + +4 +12 + +EdgeIDs + +8 +3 + +Equivalences + +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_reacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_reacted.molecule_template new file mode 100644 index 00000000000..fef08dff16a --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_reacted.molecule_template @@ -0,0 +1,118 @@ +this is a molecule template for: water condensation, post-reacting + + 15 atoms + 13 bonds + 16 dihedrals + 2 impropers + +Coords + + 1 -4.856280281 -1.050467974 1.432625159 + 2 -5.047194816 -0.935266843 -0.358172771 + 3 -6.526281447 -0.755365854 -0.743523227 + 4 -5.282604074 0.020446894 1.552710361 + 5 -3.860696509 -1.095850190 1.428304925 + 6 -4.662381862 -1.920899862 -0.781524026 + 7 -4.433976540 -0.072765142 -0.784070641 + 8 -5.506279186 0.202610302 4.825815562 + 9 -4.449176624 -0.844592213 4.423366146 + 10 -4.103915981 -0.749628655 2.925195217 + 11 -3.376248536 -1.886171498 2.245643443 + 12 -4.493235430 0.477213651 2.137199034 + 13 -4.849052953 -1.888876753 4.663993750 + 14 -3.491822950 -0.662913310 5.018510248 + 15 -5.020776528 1.189745133 2.805427194 + +Types + + 1 n + 2 c2 + 3 c2 + 4 hw + 5 hn + 6 hc + 7 hc + 8 c2 + 9 c2 + 10 c_1 + 11 o_1 + 12 o* + 13 hc + 14 hc + 15 hw + +Charges + + 1 -0.60533 + 2 -0.01149 + 3 -0.76306 + 4 0.38 + 5 0.29346 + 6 0.18360 + 7 0.15396 + 8 -0.72636 + 9 -0.27437 + 10 0.40603 + 11 -0.65530 + 12 -0.76 + 13 0.21423 + 14 0.18949 + 15 0.38 + +Molecules + + 1 1 + 2 1 + 3 1 + 4 1 + 5 1 + 6 1 + 7 1 + 8 1 + 9 1 + 10 1 + 11 1 + 12 1 + 13 1 + 14 1 + 15 1 + +Bonds + + 1 n-c2 1 2 + 2 n-hn 1 5 + 3 n-c_1 1 10 + 4 c2-c2 2 3 + 5 c2-hc 2 6 + 6 c2-hc 2 7 + 7 hw-o* 4 12 + 8 c2-c2 8 9 + 9 c2-c_1 9 10 + 10 c2-hc 9 13 + 11 c2-hc 9 14 + 12 c_1-o_1 10 11 + 13 hw-o* 15 12 + +Dihedrals + + 1 hn-n-c2-c2 5 1 2 3 + 2 hn-n-c2-hc 5 1 2 6 + 3 hn-n-c2-hc 5 1 2 7 + 4 c_1-n-c2-c2 10 1 2 3 + 5 c_1-n-c2-hc 10 1 2 6 + 6 c_1-n-c2-hc 10 1 2 7 + 7 c2-n-c_1-c2 2 1 10 9 + 8 c2-n-c_1-o_1 2 1 10 11 + 9 hn-n-c_1-c2 5 1 10 9 + 10 hn-n-c_1-o_1 5 1 10 11 + 11 c2-c2-c_1-o_1 8 9 10 11 + 12 c2-c2-c_1-n 8 9 10 1 + 13 hc-c2-c_1-o_1 13 9 10 11 + 14 hc-c2-c_1-n 13 9 10 1 + 15 hc-c2-c_1-o_1 14 9 10 11 + 16 hc-c2-c_1-n 14 9 10 1 + +Impropers + + 1 c2-n-hn-c_1 2 1 5 10 + 2 n-c_1-c2-o_1 1 10 9 11 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_unreacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_unreacted.molecule_template new file mode 100644 index 00000000000..cc85e73520f --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_unreacted.molecule_template @@ -0,0 +1,128 @@ +this is a molecule template for: water condensation, pre-reacting + + 15 atoms + 14 bonds + 30 dihedrals + 0 impropers + +Coords + + 1 -4.922858499 -0.946981747 1.146055346 + 2 -5.047194816 -0.935266843 -0.358172771 + 3 -6.526281447 -0.755365854 -0.743523227 + 4 -5.282604074 0.020446894 1.552710361 + 5 -3.860696509 -1.095850190 1.428304925 + 6 -4.662381862 -1.920899862 -0.781524026 + 7 -4.433976540 -0.072765142 -0.784070641 + 8 -5.506279186 0.202610302 4.825815562 + 9 -4.449176624 -0.844592213 4.423366146 + 10 -4.103915981 -0.749628655 2.925195217 + 11 -3.376248536 -1.886171498 2.245643443 + 12 -4.493235430 0.477213651 2.137199034 + 13 -4.849052953 -1.888876753 4.663993750 + 14 -3.491822950 -0.662913310 5.018510248 + 15 -5.020776528 1.189745133 2.805427194 + +Types + + 1 n + 2 c2 + 3 c2 + 4 hn + 5 hn + 6 hc + 7 hc + 8 c2 + 9 c2 + 10 c_1 + 11 o_1 + 12 o + 13 hc + 14 hc + 15 ho + +Charges + + 1 -0.300000 + 2 0.000000 + 3 0.000000 + 4 0.000000 + 5 0.000000 + 6 0.000000 + 7 0.000000 + 8 0.000000 + 9 0.000000 + 10 0.300000 + 11 0.000000 + 12 0.000000 + 13 0.000000 + 14 0.000000 + 15 0.000000 + +Molecules + + 1 1 + 2 1 + 3 1 + 4 1 + 5 1 + 6 1 + 7 1 + 8 1 + 9 1 + 10 1 + 11 1 + 12 1 + 13 1 + 14 1 + 15 1 + +Bonds + + 1 n-c2 1 2 + 2 n-hn 1 4 + 3 n-hn 1 5 + 4 n-c_1 1 10 + 5 c2-c2 2 3 + 6 c2-hc 2 6 + 7 c2-hc 2 7 + 8 c2-c2 8 9 + 9 c2-c_1 9 10 + 10 c2-hc 9 13 + 11 c2-hc 9 14 + 12 c_1-o_1 10 11 + 13 c_1-o 10 12 + 14 o-ho 12 15 + +Dihedrals + + 1 hn-n-c2-c2 4 1 2 3 + 2 hn-n-c2-hc 4 1 2 6 + 3 hn-n-c2-hc 4 1 2 7 + 4 hn-n-c2-c2 5 1 2 3 + 5 hn-n-c2-hc 5 1 2 6 + 6 hn-n-c2-hc 5 1 2 7 + 7 c_1-n-c2-c2 10 1 2 3 + 8 c_1-n-c2-hc 10 1 2 6 + 9 c_1-n-c2-hc 10 1 2 7 + 10 c2-n-c_1-c2 2 1 10 9 + 11 c2-n-c_1-o_1 2 1 10 11 + 12 c2-n-c_1-o 2 1 10 12 + 13 hn-n-c_1-c2 4 1 10 9 + 14 hn-n-c_1-o_1 4 1 10 11 + 15 hn-n-c_1-o 4 1 10 12 + 16 hn-n-c_1-c2 5 1 10 9 + 17 hn-n-c_1-o_1 5 1 10 11 + 18 hn-n-c_1-o 5 1 10 12 + 19 c2-c2-c_1-o_1 8 9 10 11 + 20 c2-c2-c_1-o 8 9 10 12 + 21 c2-c2-c_1-n 8 9 10 1 + 22 hc-c2-c_1-o_1 13 9 10 11 + 23 hc-c2-c_1-o 13 9 10 12 + 24 hc-c2-c_1-n 13 9 10 1 + 25 hc-c2-c_1-o_1 14 9 10 11 + 26 hc-c2-c_1-o 14 9 10 12 + 27 hc-c2-c_1-n 14 9 10 1 + 28 c2-c_1-o-ho 9 10 12 15 + 29 o_1-c_1-o-ho 11 10 12 15 + 30 n-c_1-o-ho 1 10 12 15 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/tiny_nylon.data b/examples/PACKAGES/reaction/tiny_nylon_auto/tiny_nylon.data new file mode 100644 index 00000000000..73c776c4302 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/tiny_nylon.data @@ -0,0 +1,820 @@ +LAMMPS data file via write_data, version 27 Jun 2024, timestep = 0, units = real + +44 atoms +11 atom types +42 bonds +13 bond types +74 angles +26 angle types +100 dihedrals +33 dihedral types +16 impropers +5 improper types + +-25 25 xlo xhi +-25 25 ylo yhi +-25 25 zlo zhi + +Atom Type Labels + +1 c2 +2 c_1 +3 o +4 hc +5 ho +6 o_1 +7 na +8 hn +9 n +10 hw +11 o* + +Bond Type Labels + +1 c2-hc +2 c2-c2 +3 c_1-o +4 c2-c_1 +5 c_1-o_1 +6 o-ho +7 na-c2 +8 na-hn +9 n-c2 +10 n-hn +11 n-c_1 +12 c2-na +13 hw-o* + +Angle Type Labels + +1 hc-c2-hc +2 c2-c2-hc +3 c2-c2-c2 +4 c2-c_1-o_1 +5 o-c_1-o_1 +6 c2-c_1-o +7 c_1-o-ho +8 c2-c2-c_1 +9 c_1-c2-hc +10 c2-c2-na +11 na-c2-hc +12 c2-na-hn +13 hn-na-hn +14 c2-n-hn +15 c2-n-c_1 +16 hn-n-hn +17 hn-n-c_1 +18 n-c2-c2 +19 n-c2-hc +20 hc-c2-c_1 +21 n-c_1-c2 +22 o_1-c_1-o +23 n-c_1-o_1 +24 n-c_1-o +25 na-c2-c2 +26 hw-o*-hw + +Dihedral Type Labels + +1 c_1-c2-c2-hc +2 hc-c2-c2-hc +3 c2-c2-c2-c_1 +4 c2-c2-c2-hc +5 c2-c2-c2-c2 +6 c2-c_1-o-ho +7 o_1-c_1-o-ho +8 c2-c2-c_1-o +9 hc-c2-c_1-o +10 c2-c2-c_1-o_1 +11 hc-c2-c_1-o_1 +12 na-c2-c2-hc +13 c2-c2-c2-na +14 c2-c2-na-hn +15 hn-na-c2-hc +16 hn-n-c2-c2 +17 hn-n-c2-hc +18 c_1-n-c2-c2 +19 c_1-n-c2-hc +20 c2-n-c_1-c2 +21 c2-n-c_1-o_1 +22 c2-n-c_1-o +23 hn-n-c_1-c2 +24 hn-n-c_1-o_1 +25 hn-n-c_1-o +26 n-c2-c2-c2 +27 n-c2-c2-hc +28 c2-c2-c_1-n +29 hc-c2-c_1-n +30 n-c_1-o-ho +31 hn-na-c2-c2 +32 hc-c2-na-hn +33 na-c2-c2-c2 + +Improper Type Labels + +1 c2-c_1-o-o_1 +2 c2-na-hn-hn +3 c2-c_1-o_1-o +4 c2-n-hn-c_1 +5 n-c_1-c2-o_1 + +Masses + +1 12.0112 +2 12.0112 +3 15.9994 +4 1.00797 +5 1.00797 +6 15.9994 +7 14.0067 +8 1.00797 +9 14.0067 +10 1.00797 +11 15.9994 + +Pair Coeffs # lj/class2/coul/long + +1 0.054 4.01 +2 0.12 3.81 +3 0.24 3.535 +4 0.02 2.7 +5 0.013 1.098 +6 0.267 3.3 +7 0.065 4.07 +8 0.013 1.098 +9 0.106 4.07 +10 0.013 1.098 +11 0.26 3.61 + +Bond Coeffs # class2 + +1 1.101 345 -691.89 844.6 +2 1.53 299.67 -501.77 679.81 +3 1.3649 368.731 -832.478 1274.02 +4 1.5202 253.707 -423.037 396.9 +5 1.202 851.14 -1918.49 2160.77 +6 0.965 532.506 -1282.9 2004.77 +7 1.457 365.805 -699.637 998.484 +8 1.006 466.74 -1073.6 1251.11 +9 1.452 327.166 -547.899 526.5 +10 1.01 462.75 -1053.63 1545.76 +11 1.416 359.159 -558.473 1146.38 +12 1.457 365.805 -699.637 998.484 +13 0.97 563.28 -1428.22 1902.12 + +Angle Coeffs # class2 + +1 107.66 39.641 -12.921 -2.4318 +2 110.77 41.453 -10.604 5.129 +3 112.67 39.516 -7.443 -9.5583 +4 123.145 55.5431 -17.2123 0.1348 +5 118.986 98.6813 -22.2485 10.3673 +6 123.145 55.5431 -17.2123 0.1348 +7 111.254 53.5303 -11.8454 -11.5405 +8 108.53 51.9747 -9.4851 -10.9985 +9 107.734 40.6099 -28.8121 0 +10 111.91 60.7147 -13.3366 -13.0785 +11 110.62 51.3137 -6.7198 -2.6003 +12 110.954 50.8652 -4.4522 -10.0298 +13 107.067 45.252 -7.5558 -9.512 +14 113.868 45.9271 -20.0824 0 +15 111.037 31.8958 -6.6942 -6.837 +16 116.94 37.5749 -8.6676 0 +17 117.961 37.4964 -8.1837 0 +18 114.302 42.6589 -10.5464 -9.3243 +19 108.937 57.401 2.9374 0 +20 107.734 40.6099 -28.8121 0 +21 116.926 39.4193 -10.9945 -8.7733 +22 118.986 98.6813 -22.2485 10.3673 +23 125.542 92.572 -34.48 -11.1871 +24 125.542 92.572 -34.48 -11.1871 +25 111.91 60.7147 -13.3366 -13.0785 +26 103.7 49.84 -11.6 -8 + +BondBond Coeffs + +1 5.3316 1.101 1.101 +2 3.3872 1.53 1.101 +3 0 1.53 1.53 +4 0 1.5202 1.3649 +5 0 1.3649 1.202 +6 46.0685 1.5202 1.202 +7 0 1.3649 0.965 +8 5.4199 1.53 1.5202 +9 0.7115 1.5202 1.101 +10 4.6217 1.53 1.457 +11 12.426 1.457 1.101 +12 -6.4168 1.457 1.006 +13 -1.8749 1.006 1.006 +14 -3.471 1.452 1.01 +15 12.1186 1.452 1.416 +16 -0.5655 1.01 1.01 +17 -4.3126 1.01 1.416 +18 3.5446 1.452 1.53 +19 15.2994 1.452 1.101 +20 0.7115 1.101 1.5202 +21 0 1.416 1.5202 +22 0 1.202 1.3649 +23 138.495 1.416 1.202 +24 0 1.416 1.3649 +25 4.6217 1.457 1.53 +26 -9.5 0.97 0.97 + +BondAngle Coeffs + +1 18.103 18.103 1.101 1.101 +2 20.754 11.421 1.53 1.101 +3 8.016 8.016 1.53 1.53 +4 0 0 1.5202 1.3649 +5 0 0 1.3649 1.202 +6 34.9982 37.1298 1.5202 1.202 +7 0 0 1.3649 0.965 +8 18.1678 15.8758 1.53 1.5202 +9 12.4632 9.1765 1.5202 1.101 +10 6.0876 16.5702 1.53 1.457 +11 42.4332 13.4582 1.457 1.101 +12 31.8096 20.5799 1.457 1.006 +13 28.0322 28.0322 1.006 1.006 +14 11.8828 5.9339 1.452 1.01 +15 3.7812 14.8633 1.452 1.416 +16 19.8125 19.8125 1.01 1.01 +17 10.8422 29.5743 1.01 1.416 +18 4.6031 -5.479 1.452 1.53 +19 34.8907 10.6917 1.452 1.101 +20 9.1765 12.4632 1.101 1.5202 +21 0 0 1.416 1.5202 +22 0 0 1.202 1.3649 +23 62.7124 52.4045 1.416 1.202 +24 0 0 1.416 1.3649 +25 16.5702 6.0876 1.457 1.53 +26 22.35 22.35 0.97 0.97 + +Dihedral Coeffs # class2 + +1 -0.0228 0 0.028 0 -0.1863 0 +2 -0.1432 0 0.0617 0 -0.1083 0 +3 0.0972 0 0.0722 0 -0.2581 0 +4 0 0 0.0316 0 -0.1681 0 +5 0 0 0.0514 0 -0.143 0 +6 0 0 0 0 0 0 +7 -2.7332 0 2.9646 0 -0.0155 0 +8 0 0 0 0 0 0 +9 0 0 0 0 0 0 +10 0.0442 0 0.0292 0 0.0562 0 +11 -0.1804 0 0.0012 0 0.0371 0 +12 -0.2428 0 0.4065 0 -0.3079 0 +13 0.1764 0 0.1766 0 -0.5206 0 +14 -1.1506 0 -0.6344 0 -0.1845 0 +15 -0.5187 0 -0.4837 0 -0.1692 0 +16 -0.0483 0 -0.0077 0 -0.0014 0 +17 -0.0148 0 -0.0791 0 -0.0148 0 +18 0.0143 0 -0.0132 0 0.0091 0 +19 0.0219 0 -0.026 0 0.0714 0 +20 -0.7532 0 2.7392 0 0.0907 0 +21 0.8297 0 3.7234 0 -0.0495 0 +22 0 0 0 0 0 0 +23 0 0 0 0 0 0 +24 -1.6938 0 2.7386 0 -0.336 0 +25 0 0 0 0 0 0 +26 0.0972 0 0.0722 0 -0.2581 0 +27 -0.0228 0 0.028 0 -0.1863 0 +28 0.1693 0 -0.009 0 -0.0687 0 +29 0.1693 0 -0.009 0 -0.0687 0 +30 0 0 0 0 0 0 +31 -1.1506 0 -0.6344 0 -0.1845 0 +32 -0.5187 0 -0.4837 0 -0.1692 0 +33 0.1764 0 0.1766 0 -0.5206 0 + +AngleAngleTorsion Coeffs + +1 -5.3624 108.53 110.77 +2 -12.564 110.77 110.77 +3 -0.3801 112.67 108.53 +4 -16.164 112.67 110.77 +5 -22.045 112.67 112.67 +6 0 0 111.254 +7 0 118.985 111.254 +8 0 108.53 0 +9 0 107.734 0 +10 -8.019 108.53 123.145 +11 -15.3496 107.734 123.145 +12 -15.7572 111.91 110.77 +13 -27.3953 112.67 111.91 +14 -7.5499 111.91 110.954 +15 -10.4258 110.62 110.954 +16 -4.6337 113.868 114.302 +17 -6.659 113.868 108.937 +18 -7.4314 111.037 114.302 +19 -8.1335 111.037 108.937 +20 -6.5335 111.037 116.926 +21 -15.5547 111.037 125.542 +22 0 111.037 0 +23 -1.3234 117.961 116.926 +24 -7.3186 117.961 125.542 +25 0 117.961 0 +26 -1.0631 114.302 112.67 +27 -12.7974 114.302 110.77 +28 -5.4514 108.53 116.926 +29 -12.2417 107.734 116.926 +30 0 0 111.254 +31 -7.5499 110.954 111.91 +32 -10.4258 110.954 110.62 +33 -27.3953 111.91 112.67 + +EndBondTorsion Coeffs + +1 -0.0204 0.3628 -0.4426 -0.0097 -0.0315 -0.0755 1.5202 1.101 +2 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 +3 0.0062 -0.0002 0.0036 0.0055 0.006 -0.0009 1.53 1.5202 +4 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 +5 -0.0732 0 0 -0.0732 0 0 1.53 1.53 +6 0 0 0 0 0 0 1.5202 0.965 +7 0 0 0 0 0 0 1.202 0.965 +8 0 0 0 0 0 0 1.53 1.3649 +9 0 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-0.3763 -0.1876 1.452 1.101 +28 -0.2631 -0.0076 -0.1145 -0.2751 -0.3058 -0.1767 1.53 1.416 +29 -0.0268 0.7836 0.0035 0.3552 -0.2685 0.5834 1.101 1.416 +30 0 0 0 0 0 0 1.416 0.965 +31 0.057 0.0625 0.4112 -0.9466 0.9356 -0.5542 1.006 1.53 +32 0.085 0.3061 0.2104 -1.1685 0.9266 -0.0993 1.006 1.101 +33 0.0579 -0.0043 -0.1906 0.1032 0.5896 -0.4836 1.457 1.53 + +MiddleBondTorsion Coeffs + +1 -3.5039 1.2458 -0.761 1.53 +2 -14.261 -0.5322 -0.4864 1.53 +3 -1.5945 0.2267 -0.6911 1.53 +4 -14.879 -3.6581 -0.3138 1.53 +5 -17.787 -7.1877 0 1.53 +6 0 0 0 1.3649 +7 0 0 0 1.3649 +8 0 0 0 1.5202 +9 0 0 0 1.5202 +10 0.3388 -0.1096 0.1219 1.5202 +11 0.2359 0.9139 0.9594 1.5202 +12 -10.4959 -0.7647 -0.0545 1.53 +13 -15.4174 -7.3055 -1.0749 1.53 +14 -2.2208 0.5479 -0.3527 1.457 +15 -3.4611 1.6996 -0.6007 1.457 +16 -3.5406 -3.3866 0.0352 1.452 +17 -1.1752 2.8058 0.8083 1.452 +18 -3.9501 -0.4002 -0.6798 1.452 +19 -0.6899 -2.2646 1.1579 1.452 +20 0 0 0 1.416 +21 -8.8301 14.3079 -1.7716 1.416 +22 0 0 0 1.416 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0.5569 -0.2466 110.77 110.77 +3 -0.2607 0.3203 -0.2283 0.0515 -0.0674 -0.0474 112.67 108.53 +4 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 +5 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 +6 0 0 0 0 0 0 0 111.254 +7 0 0 0 0 0 0 118.985 111.254 +8 0 0 0 0 0 0 108.53 0 +9 0 0 0 0 0 0 107.734 0 +10 0.0885 -1.3703 -0.5452 0.675 0.5965 0.6725 108.53 123.145 +11 9.1299 -0.4847 0.3582 -1.4946 0.7308 -0.2083 107.734 123.145 +12 -1.1075 0.282 0.8318 0.5111 1.6328 -1.0155 111.91 110.77 +13 -1.9225 -1.345 0.221 2.0125 0.944 -2.7612 112.67 111.91 +14 -3.343 4.4558 -0.0346 0.2873 -0.8072 -0.096 111.91 110.954 +15 -3.9582 2.0063 0.3213 -0.4294 -0.4442 -0.6141 110.62 110.954 +16 -0.5807 0.2041 -0.1384 -2.8967 2.7084 -0.0375 113.868 114.302 +17 -0.3868 0.2041 0.0445 -3.7022 1.3876 0.2393 113.868 108.937 +18 -1.523 1.1296 0.7167 -0.7555 0.0564 1.2177 111.037 114.302 +19 0.0372 -0.3418 -0.0775 -1.5157 2.0781 0.5364 111.037 108.937 +20 5.916 1.7856 0.4052 4.2133 2.9302 3.2903 111.037 116.926 +21 7.4427 2.1505 -0.2206 4.4466 4.0317 1.7129 111.037 125.542 +22 0 0 0 0 0 0 111.037 0 +23 1.9306 0.2105 0.0557 -2.2134 1.2909 0.9726 117.961 116.926 +24 2.3848 0.703 0.1399 -2.6238 0.3606 0.5474 117.961 125.542 +25 0 0 0 0 0 0 117.961 0 +26 0.2039 0.1602 -0.7946 -0.5501 -1.6982 0.2485 114.302 112.67 +27 -1.982 0.2325 -0.3928 -1.2469 1.6933 -1.2081 114.302 110.77 +28 2.1802 -0.0335 -1.3816 2.1221 0.5032 -0.0767 108.53 116.926 +29 7.095 0.0075 0.691 2.0013 0.5068 0.8406 107.734 116.926 +30 0 0 0 0 0 0 0 111.254 +31 0.2873 -0.8072 -0.096 -3.343 4.4558 -0.0346 110.954 111.91 +32 -0.4294 -0.4442 -0.6141 -3.9582 2.0063 0.3213 110.954 110.62 +33 2.0125 0.944 -2.7612 -1.9225 -1.345 0.221 111.91 112.67 + +Improper Coeffs # class2 + +1 0 0 +2 0 0 +3 0 0 +4 0 0 +5 24.3329 0 + +AngleAngle Coeffs + +1 0 0 0 0 118.985 123.145 +2 0.2738 -0.4825 0.2738 110.77 107.66 110.77 +3 -1.3199 -1.3199 0.1184 112.67 110.77 110.77 +4 2.0403 -1.8202 1.0827 108.53 107.734 110.77 +5 0 0 0 116.926 123.145 125.542 + +Atoms # full + +1 1 c2 -0.37128 12.288168 0.738732 4.37428 +2 1 c_1 0.77363 13.959928 -0.883144 5.090597 +3 1 o -0.68333 14.411288 -1.994419 5.68216 +4 1 hc 0.20049 12.881083 0.872503 3.506176 +5 1 hc 0.19609 11.232775 0.801641 3.998777 +6 1 ho 0.48328 13.704366 -2.470396 6.130105 +7 1 c2 -0.46692 12.489752 -0.793693 4.710639 +8 1 c2 -0.38182 12.455071 1.866388 5.38587 +9 1 c2 -0.47583 11.248961 1.901849 6.347664 +10 1 c_1 0.78608 10.005971 2.46671 5.77284 +11 1 o_1 -0.56991 14.79536 -0.034436 4.807367 +12 1 o_1 -0.58244 9.115239 1.654547 5.617002 +13 1 o -0.68598 9.745096 3.807654 5.573585 +14 1 hc 0.20664 12.248215 -1.371492 3.808598 +15 1 hc 0.21572 11.715755 -1.036825 5.500449 +16 1 hc 0.18182 12.559724 2.807687 4.858452 +17 1 hc 0.21541 13.299968 1.61657 6.123781 +18 1 hc 0.20587 11.650505 2.330454 7.28241 +19 1 hc 0.22795 10.88842 0.913219 6.637162 +20 1 ho 0.48600 10.550073 4.294209 5.758192 +21 2 c2 -0.38667 5.851425 1.929552 6.038335 +22 2 c2 -0.17544 6.741509 3.160751 6.233074 +23 2 na -0.79903 7.957761 3.12178 5.252257 +24 2 na -0.79111 2.599653 -2.25894 5.985863 +25 2 c2 -0.17576 3.834337 -1.907078 5.441528 +26 2 c2 -0.38091 4.810793 -1.083699 6.310184 +27 2 hc 0.19062 6.505912 1.182799 5.449104 +28 2 hc 0.18951 5.156429 2.256468 5.348423 +29 2 hc 0.17321 7.232782 3.178785 7.181911 +30 2 hc 0.16772 6.251671 4.103621 6.222913 +31 2 hn 0.33245 8.249909 4.070668 4.881297 +32 2 hn 0.34480 7.813025 2.623184 4.400744 +33 2 hn 0.33793 2.626695 -2.857547 6.817247 +34 2 hn 0.33306 1.955281 -2.684319 5.32846 +35 2 hc 0.17708 3.637708 -1.322842 4.469265 +36 2 hc 0.15806 4.41557 -2.739689 4.997336 +37 2 hc 0.18117 5.710714 -1.010014 5.642798 +38 2 hc 0.18224 5.103831 -1.696423 7.160345 +39 2 c2 -0.38394 5.270763 1.286629 7.308822 +40 2 hc 0.17720 4.834381 2.168531 7.931687 +41 2 hc 0.18425 6.118354 0.786724 7.794709 +42 2 c2 -0.37058 4.273849 0.167695 6.957862 +43 2 hc 0.18777 3.792544 -0.081782 7.904418 +44 2 hc 0.18490 3.527495 0.674238 6.348869 + +Velocities + +1 -0.002462698962621882 -0.0015920230003311222 -0.003062192778611524 +2 0.009508241670438584 -0.006990316616750725 0.013702671335945608 +3 0.0023431518493187576 -0.0029261683108242173 0.0014269399726982105 +4 -0.018184451408256214 0.03110380369168796 -0.013358827768357973 +5 0.026084132471017967 -0.010819576493517332 0.03040338445479488 +6 -0.004731211595821874 -0.01911146239947834 -0.03679335415649756 +7 -0.007506879759594987 0.006566142205596249 0.0013226575122695422 +8 0.003380788138016128 0.003045873266355709 0.0022368826795446284 +9 -0.0031113905793879316 0.008290886772075477 -0.001756123803949653 +10 0.0024685206571693056 0.001319477620984103 -0.002804187703280044 +11 -0.0034945605770565296 0.0032323777135621814 0.0016223017668450866 +12 -0.006115348361284778 -0.0051534857074262185 0.0017735747357354274 +13 0.0002138429678185901 -0.004539890294272967 0.006164976989441376 +14 0.00250046198643734 -0.0015709184283264888 0.020837548254667757 +15 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+44 -0.006082758182267466 -0.011834273655641976 0.020526923045885208 + +Bonds + +1 c2-hc 1 5 +2 c2-hc 1 4 +3 c2-c2 1 7 +4 c2-c2 1 8 +5 c_1-o 2 3 +6 c_1-o_1 2 11 +7 o-ho 3 6 +8 c2-c_1 7 2 +9 c2-hc 7 14 +10 c2-hc 7 15 +11 c2-c2 8 9 +12 c2-hc 8 16 +13 c2-hc 8 17 +14 c2-c_1 9 10 +15 c2-hc 9 18 +16 c2-hc 9 19 +17 c_1-o_1 10 12 +18 c_1-o 10 13 +19 o-ho 13 20 +20 c2-c2 21 22 +21 c2-hc 21 27 +22 c2-hc 21 28 +23 c2-c2 21 39 +24 na-c2 22 23 +25 c2-hc 22 29 +26 c2-hc 22 30 +27 na-hn 23 31 +28 na-hn 23 32 +29 na-hn 24 33 +30 na-hn 24 34 +31 na-c2 25 24 +32 c2-c2 25 26 +33 c2-hc 25 35 +34 c2-hc 25 36 +35 c2-hc 26 37 +36 c2-hc 26 38 +37 c2-c2 26 42 +38 c2-hc 39 40 +39 c2-hc 39 41 +40 c2-c2 39 42 +41 c2-hc 42 43 +42 c2-hc 42 44 + +Angles + +1 hc-c2-hc 5 1 4 +2 c2-c2-hc 7 1 5 +3 c2-c2-hc 8 1 5 +4 c2-c2-hc 7 1 4 +5 c2-c2-hc 8 1 4 +6 c2-c2-c2 7 1 8 +7 c2-c_1-o_1 7 2 3 +8 o-c_1-o_1 3 2 11 +9 c2-c_1-o 7 2 11 +10 c_1-o-ho 2 3 6 +11 c2-c2-c_1 1 7 2 +12 c2-c2-hc 1 7 14 +13 c2-c2-hc 1 7 15 +14 c_1-c2-hc 2 7 14 +15 c_1-c2-hc 2 7 15 +16 hc-c2-hc 14 7 15 +17 c2-c2-c2 1 8 9 +18 c2-c2-hc 1 8 16 +19 c2-c2-hc 1 8 17 +20 c2-c2-hc 9 8 16 +21 c2-c2-hc 9 8 17 +22 hc-c2-hc 16 8 17 +23 c2-c2-c_1 8 9 10 +24 c2-c2-hc 8 9 18 +25 c2-c2-hc 8 9 19 +26 c_1-c2-hc 10 9 18 +27 c_1-c2-hc 10 9 19 +28 hc-c2-hc 18 9 19 +29 c2-c_1-o 9 10 12 +30 c2-c_1-o_1 9 10 13 +31 o-c_1-o_1 13 10 12 +32 c_1-o-ho 10 13 20 +33 c2-c2-hc 22 21 27 +34 c2-c2-hc 22 21 28 +35 c2-c2-c2 22 21 39 +36 hc-c2-hc 27 21 28 +37 c2-c2-hc 39 21 27 +38 c2-c2-hc 39 21 28 +39 c2-c2-na 21 22 23 +40 c2-c2-hc 21 22 29 +41 c2-c2-hc 21 22 30 +42 na-c2-hc 23 22 29 +43 na-c2-hc 23 22 30 +44 hc-c2-hc 29 22 30 +45 c2-na-hn 22 23 31 +46 c2-na-hn 22 23 32 +47 hn-na-hn 31 23 32 +48 c2-na-hn 25 24 33 +49 c2-na-hn 25 24 34 +50 hn-na-hn 33 24 34 +51 c2-c2-na 26 25 24 +52 na-c2-hc 24 25 35 +53 na-c2-hc 24 25 36 +54 c2-c2-hc 26 25 35 +55 c2-c2-hc 26 25 36 +56 hc-c2-hc 35 25 36 +57 c2-c2-hc 25 26 37 +58 c2-c2-hc 25 26 38 +59 c2-c2-c2 25 26 42 +60 hc-c2-hc 37 26 38 +61 c2-c2-hc 42 26 37 +62 c2-c2-hc 42 26 38 +63 c2-c2-hc 21 39 40 +64 c2-c2-hc 21 39 41 +65 c2-c2-c2 21 39 42 +66 hc-c2-hc 40 39 41 +67 c2-c2-hc 42 39 40 +68 c2-c2-hc 42 39 41 +69 c2-c2-c2 26 42 39 +70 c2-c2-hc 26 42 43 +71 c2-c2-hc 26 42 44 +72 c2-c2-hc 39 42 43 +73 c2-c2-hc 39 42 44 +74 hc-c2-hc 43 42 44 + +Dihedrals + +1 hc-c2-c2-hc 5 1 7 14 +2 hc-c2-c2-hc 5 1 7 15 +3 hc-c2-c2-hc 4 1 7 14 +4 hc-c2-c2-hc 4 1 7 15 +5 c2-c2-c2-c_1 8 1 7 2 +6 c2-c2-c2-hc 8 1 7 14 +7 c2-c2-c2-hc 8 1 7 15 +8 hc-c2-c2-hc 5 1 8 16 +9 hc-c2-c2-hc 5 1 8 17 +10 hc-c2-c2-hc 4 1 8 16 +11 hc-c2-c2-hc 4 1 8 17 +12 c2-c2-c2-c2 7 1 8 9 +13 c2-c2-c2-hc 7 1 8 16 +14 c2-c2-c2-hc 7 1 8 17 +15 c2-c_1-o-ho 7 2 3 6 +16 o_1-c_1-o-ho 11 2 3 6 +17 c_1-c2-c2-hc 2 7 1 5 +18 c_1-c2-c2-hc 2 7 1 4 +19 c2-c2-c_1-o 1 7 2 3 +20 hc-c2-c_1-o 14 7 2 3 +21 hc-c2-c_1-o 15 7 2 3 +22 c2-c2-c_1-o_1 1 7 2 11 +23 hc-c2-c_1-o_1 14 7 2 11 +24 hc-c2-c_1-o_1 15 7 2 11 +25 c2-c2-c2-hc 9 8 1 5 +26 c2-c2-c2-hc 9 8 1 4 +27 c2-c2-c2-c_1 1 8 9 10 +28 c2-c2-c2-hc 1 8 9 18 +29 c2-c2-c2-hc 1 8 9 19 +30 hc-c2-c2-hc 16 8 9 18 +31 hc-c2-c2-hc 16 8 9 19 +32 hc-c2-c2-hc 17 8 9 18 +33 hc-c2-c2-hc 17 8 9 19 +34 c_1-c2-c2-hc 10 9 8 16 +35 c_1-c2-c2-hc 10 9 8 17 +36 c2-c2-c_1-o_1 8 9 10 12 +37 c2-c2-c_1-o 8 9 10 13 +38 hc-c2-c_1-o_1 18 9 10 12 +39 hc-c2-c_1-o 18 9 10 13 +40 hc-c2-c_1-o_1 19 9 10 12 +41 hc-c2-c_1-o 19 9 10 13 +42 c2-c_1-o-ho 9 10 13 20 +43 o_1-c_1-o-ho 12 10 13 20 +44 hc-c2-c2-hc 27 21 22 29 +45 hc-c2-c2-hc 27 21 22 30 +46 hc-c2-c2-hc 28 21 22 29 +47 hc-c2-c2-hc 28 21 22 30 +48 c2-c2-c2-na 39 21 22 23 +49 c2-c2-c2-hc 39 21 22 29 +50 c2-c2-c2-hc 39 21 22 30 +51 c2-c2-c2-hc 22 21 39 40 +52 c2-c2-c2-hc 22 21 39 41 +53 c2-c2-c2-c2 22 21 39 42 +54 hc-c2-c2-hc 27 21 39 40 +55 hc-c2-c2-hc 27 21 39 41 +56 hc-c2-c2-hc 28 21 39 40 +57 hc-c2-c2-hc 28 21 39 41 +58 na-c2-c2-hc 23 22 21 27 +59 na-c2-c2-hc 23 22 21 28 +60 c2-c2-na-hn 21 22 23 31 +61 c2-c2-na-hn 21 22 23 32 +62 hn-na-c2-hc 29 22 23 31 +63 hn-na-c2-hc 29 22 23 32 +64 hn-na-c2-hc 30 22 23 31 +65 hn-na-c2-hc 30 22 23 32 +66 c2-c2-na-hn 26 25 24 33 +67 hn-na-c2-hc 35 25 24 33 +68 hn-na-c2-hc 36 25 24 33 +69 c2-c2-na-hn 26 25 24 34 +70 hn-na-c2-hc 35 25 24 34 +71 hn-na-c2-hc 36 25 24 34 +72 na-c2-c2-hc 24 25 26 37 +73 na-c2-c2-hc 24 25 26 38 +74 hc-c2-c2-hc 35 25 26 37 +75 hc-c2-c2-hc 35 25 26 38 +76 hc-c2-c2-hc 36 25 26 37 +77 hc-c2-c2-hc 36 25 26 38 +78 c2-c2-c2-na 42 26 25 24 +79 c2-c2-c2-hc 42 26 25 35 +80 c2-c2-c2-hc 42 26 25 36 +81 c2-c2-c2-c2 25 26 42 39 +82 c2-c2-c2-hc 25 26 42 43 +83 c2-c2-c2-hc 25 26 42 44 +84 hc-c2-c2-hc 37 26 42 43 +85 hc-c2-c2-hc 37 26 42 44 +86 hc-c2-c2-hc 38 26 42 43 +87 hc-c2-c2-hc 38 26 42 44 +88 c2-c2-c2-hc 42 39 21 27 +89 c2-c2-c2-hc 42 39 21 28 +90 c2-c2-c2-c2 21 39 42 26 +91 c2-c2-c2-hc 21 39 42 43 +92 c2-c2-c2-hc 21 39 42 44 +93 hc-c2-c2-hc 40 39 42 43 +94 hc-c2-c2-hc 40 39 42 44 +95 hc-c2-c2-hc 41 39 42 43 +96 hc-c2-c2-hc 41 39 42 44 +97 c2-c2-c2-hc 39 42 26 37 +98 c2-c2-c2-hc 39 42 26 38 +99 c2-c2-c2-hc 26 42 39 40 +100 c2-c2-c2-hc 26 42 39 41 + +Impropers + +1 c2-na-hn-hn 7 1 4 5 +2 c2-na-hn-hn 8 1 4 5 +3 c2-c_1-o_1-o 7 1 8 5 +4 c2-c_1-o_1-o 7 1 8 4 +5 c2-c_1-o-o_1 7 2 3 11 +6 c2-n-hn-c_1 1 7 2 14 +7 c2-n-hn-c_1 1 7 2 15 +8 c2-na-hn-hn 1 7 14 15 +9 c2-c_1-o_1-o 1 8 9 16 +10 c2-c_1-o_1-o 1 8 9 17 +11 c2-na-hn-hn 1 8 16 17 +12 c2-na-hn-hn 9 8 16 17 +13 c2-n-hn-c_1 8 9 10 18 +14 c2-n-hn-c_1 8 9 10 19 +15 c2-na-hn-hn 8 9 18 19 +16 c2-c_1-o-o_1 9 10 13 12 diff --git a/src/molecule.cpp b/src/molecule.cpp index 7f3f085f289..34dece0d4c8 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -233,8 +233,6 @@ void Molecule::command(int narg, char **arg, int &index) if (comm->me == 0) rewind(fp); Molecule::read(1); if (comm->me == 0) fclose(fp); - - if (auto_angleflag) generate_angles(); } Molecule::stats(); } @@ -1835,6 +1833,8 @@ void Molecule::from_json(const std::string &molid, const json &moldata) nspecialflag = 1; } + if (auto_angleflag) generate_angles(); + // body particle must have natom = 1 // set radius by having body class compute its own radius @@ -2682,6 +2682,8 @@ void Molecule::read(int flag) } } + if (flag && auto_angleflag) generate_angles(); + // body particle must have natom = 1 // set radius by having body class compute its own radius @@ -3543,84 +3545,33 @@ void Molecule::generate_angles() error->all(FLERR, fileiarg, "Cannot generate angles without bonds"); int newton_bond = force->newton_bond; - int itype = 1; + int itype; tagint m, atom1, atom2, atom3; - std::vector angles_found; - int angle[3]; + std::vector atom1_found, atom2_found, atom3_found; // initialize - memory->create(count, natoms, "molecule:count"); for (int i = 0; i < natoms; i++) { count[i] = 0; num_angle[i] = 0; } for (atom2 = 0; atom2 < natoms; atom2++) { - for (int j = 0; j < num_bond[atom2]; j++) { - atom1 = bond_atom[atom2][j] - 1; - for (int k = j + 1; k < num_bond[atom2]; k++) { - atom3 = bond_atom[atom2][k] - 1; - count[atom2]++; - nangles++; - angle[0] = atom1 + 1; - angle[1] = atom2 + 1; - angle[2] = atom3 + 1; - angles_found.push_back(angle); - - if (newton_bond) { - count[atom1]++; - count[atom3]++; - } - printf("found angle %d %d %d\n", (atom1+1), (atom2+1), (atom3+1)); - } - } - } - - for (atom1 = 0; atom1 < natoms; atom1++) { - for (int j = 0; j < num_bond[atom1]; j++) { - atom2 = bond_atom[atom1][j] - 1; - for (int k = 0; k < num_bond[atom2]; k++) { - atom3 = bond_atom[atom2][k] - 1; + for (int i = 0; i < nspecial[atom2][0]; i++) { + atom1 = special[atom2][i] - 1; + for (int j = i + 1; j < nspecial[atom2][0]; j++) { + atom3 = special[atom2][j] - 1; count[atom2]++; nangles++; - angle[0] = atom1 + 1; - angle[1] = atom2 + 1; - angle[2] = atom3 + 1; - angles_found.push_back(angle); - - if (newton_bond) { + atom1_found.push_back(atom1 + 1); + atom2_found.push_back(atom2 + 1); + atom3_found.push_back(atom3 + 1); + if (newton_bond == 0) { count[atom1]++; count[atom3]++; } - printf("found angle %d %d %d\n", (atom1+1), (atom2+1), (atom3+1)); } } - } - - for (atom1 = 0; atom1 < natoms; atom1++) { - for (int j = 0; j < num_bond[atom1]; j++) { - atom2 = bond_atom[atom1][j] - 1; - - for (atom3 = atom1 + 1; atom3 < natoms; atom3++) { - for (int k = 0; k < num_bond[atom3]; k++) { - if (bond_atom[atom3][k] - 1 == atom2) { - count[atom2]++; - nangles++; - angle[0] = atom1 + 1; - angle[1] = atom2 + 1; - angle[2] = atom3 + 1; - angles_found.push_back(angle); - - if (newton_bond) { - count[atom1]++; - count[atom3]++; - } - printf("found angle %d %d %d\n", (atom1+1), (atom2+1), (atom3+1)); - } - } - } - } - } + } angle_per_atom = 0; for (int i = 0; i < natoms; i++) angle_per_atom = MAX(angle_per_atom, count[i]); @@ -3631,10 +3582,11 @@ void Molecule::generate_angles() memory->create(angle_atom3, natoms, angle_per_atom, "molecule:angle_atom3"); for (int i = 0; i < nangles; i++) { - atom1 = angles_found[i][0] + 1; - atom2 = angles_found[i][1] + 1; - atom3 = angles_found[i][2] + 1; - + atom1 = atom1_found[i]; + atom2 = atom2_found[i]; + atom3 = atom3_found[i]; + itype = atom->lmap->infer_angletype(type[atom1 - 1], type[atom2 - 1], type[atom3 - 1]); + if (itype == -1) error->one(FLERR,"Unable to infer angle type while autogenerating angles."); m = atom2 - 1; nangletypes = MAX(nangletypes, itype); angle_type[m][num_angle[m]] = itype; @@ -3734,6 +3686,7 @@ void Molecule::generate_dihedrals() angleflag = 1; } + /* ---------------------------------------------------------------------- auto generate special bond info ------------------------------------------------------------------------- */ From 853f557b8f2bbd01d219422c5afdb253bf3680f1 Mon Sep 17 00:00:00 2001 From: Aya Salama Date: Sun, 8 Feb 2026 23:51:33 -0500 Subject: [PATCH 044/139] generate dihedrals generate dihedrals --- .../tiny_nylon_auto/in.tiny_nylon.stabilized | 8 +- .../rxn1_stp1_reacted.molecule_template | 42 ------ .../rxn1_stp1_unreacted.molecule_template | 27 ---- .../rxn1_stp2_reacted.molecule_template | 20 --- .../rxn1_stp2_unreacted.molecule_template | 33 ----- src/molecule.cpp | 125 +++++++++++------- 6 files changed, 81 insertions(+), 174 deletions(-) diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized b/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized index 1071daac5d5..738bca3060c 100644 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized @@ -31,10 +31,10 @@ read_data tiny_nylon.data & velocity all create 300.0 4928459 dist gaussian -molecule mol1 rxn1_stp1_unreacted.molecule_template auto angle -molecule mol2 rxn1_stp1_reacted.molecule_template auto angle -molecule mol3 rxn1_stp2_unreacted.molecule_template auto angle -molecule mol4 rxn1_stp2_reacted.molecule_template auto angle +molecule mol1 rxn1_stp1_unreacted.molecule_template auto angle auto dihedral +molecule mol2 rxn1_stp1_reacted.molecule_template auto angle auto dihedral +molecule mol3 rxn1_stp2_unreacted.molecule_template auto angle auto dihedral +molecule mol4 rxn1_stp2_reacted.molecule_template auto angle auto dihedral thermo 50 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_reacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_reacted.molecule_template index cb748dbf2ff..32f9936156c 100644 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_reacted.molecule_template +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_reacted.molecule_template @@ -2,7 +2,6 @@ this is a molecule template for: initial nylon crosslink, post-reacting 18 atoms 17 bonds - 39 dihedrals 0 impropers Coords @@ -88,44 +87,3 @@ Bonds 16 c_1-o 10 12 17 o-ho 12 15 -Dihedrals - - 1 hn-n-c2-c2 4 1 2 3 - 2 hn-n-c2-hc 4 1 2 6 - 3 hn-n-c2-hc 4 1 2 7 - 4 hn-n-c2-c2 5 1 2 3 - 5 hn-n-c2-hc 5 1 2 6 - 6 hn-n-c2-hc 5 1 2 7 - 7 c_1-n-c2-c2 10 1 2 3 - 8 c_1-n-c2-hc 10 1 2 6 - 9 c_1-n-c2-hc 10 1 2 7 - 10 c2-n-c_1-c2 2 1 10 9 - 11 c2-n-c_1-o_1 2 1 10 11 - 12 c2-n-c_1-o 2 1 10 12 - 13 hn-n-c_1-c2 4 1 10 9 - 14 hn-n-c_1-o_1 4 1 10 11 - 15 hn-n-c_1-o 4 1 10 12 - 16 hn-n-c_1-c2 5 1 10 9 - 17 hn-n-c_1-o_1 5 1 10 11 - 18 hn-n-c_1-o 5 1 10 12 - 19 n-c2-c2-c2 1 2 3 16 - 20 n-c2-c2-hc 1 2 3 17 - 21 n-c2-c2-hc 1 2 3 18 - 22 c2-c2-c2-hc 16 3 2 6 - 23 hc-c2-c2-hc 6 2 3 17 - 24 hc-c2-c2-hc 6 2 3 18 - 25 c2-c2-c2-hc 16 3 2 7 - 26 hc-c2-c2-hc 7 2 3 17 - 27 hc-c2-c2-hc 7 2 3 18 - 28 c2-c2-c_1-o_1 8 9 10 11 - 29 c2-c2-c_1-o 8 9 10 12 - 30 c2-c2-c_1-n 8 9 10 1 - 31 hc-c2-c_1-o_1 13 9 10 11 - 32 hc-c2-c_1-o 13 9 10 12 - 33 hc-c2-c_1-n 13 9 10 1 - 34 hc-c2-c_1-o_1 14 9 10 11 - 35 hc-c2-c_1-o 14 9 10 12 - 36 hc-c2-c_1-n 14 9 10 1 - 37 c2-c_1-o-ho 9 10 12 15 - 38 o_1-c_1-o-ho 11 10 12 15 - 39 n-c_1-o-ho 1 10 12 15 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_unreacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_unreacted.molecule_template index c6e76f6d205..ce6eb3584be 100644 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_unreacted.molecule_template +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_unreacted.molecule_template @@ -2,7 +2,6 @@ this is a molecule template for: initial nylon crosslink, pre-reacting 18 atoms 16 bonds - 23 dihedrals 2 impropers Coords @@ -108,32 +107,6 @@ Bonds 15 c_1-o 10 12 16 o-ho 12 15 -Dihedrals - - 1 hn-na-c2-c2 4 1 2 3 - 2 hn-na-c2-hc 4 1 2 6 - 3 hn-na-c2-hc 4 1 2 7 - 4 hn-na-c2-c2 5 1 2 3 - 5 hn-na-c2-hc 5 1 2 6 - 6 hn-na-c2-hc 5 1 2 7 - 7 na-c2-c2-c2 1 2 3 16 - 8 na-c2-c2-hc 1 2 3 17 - 9 na-c2-c2-hc 1 2 3 18 - 10 c2-c2-c2-hc 16 3 2 6 - 11 hc-c2-c2-hc 6 2 3 17 - 12 hc-c2-c2-hc 6 2 3 18 - 13 c2-c2-c2-hc 16 3 2 7 - 14 hc-c2-c2-hc 7 2 3 17 - 15 hc-c2-c2-hc 7 2 3 18 - 16 c2-c2-c_1-o_1 8 9 10 11 - 17 c2-c2-c_1-o 8 9 10 12 - 18 hc-c2-c_1-o_1 13 9 10 11 - 19 hc-c2-c_1-o 13 9 10 12 - 20 hc-c2-c_1-o_1 14 9 10 11 - 21 hc-c2-c_1-o 14 9 10 12 - 22 c2-c_1-o-ho 9 10 12 15 - 23 o_1-c_1-o-ho 11 10 12 15 - Impropers 1 c2-na-hn-hn 2 1 4 5 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_reacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_reacted.molecule_template index fef08dff16a..84e8a36529b 100644 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_reacted.molecule_template +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_reacted.molecule_template @@ -2,7 +2,6 @@ this is a molecule template for: water condensation, post-reacting 15 atoms 13 bonds - 16 dihedrals 2 impropers Coords @@ -93,25 +92,6 @@ Bonds 12 c_1-o_1 10 11 13 hw-o* 15 12 -Dihedrals - - 1 hn-n-c2-c2 5 1 2 3 - 2 hn-n-c2-hc 5 1 2 6 - 3 hn-n-c2-hc 5 1 2 7 - 4 c_1-n-c2-c2 10 1 2 3 - 5 c_1-n-c2-hc 10 1 2 6 - 6 c_1-n-c2-hc 10 1 2 7 - 7 c2-n-c_1-c2 2 1 10 9 - 8 c2-n-c_1-o_1 2 1 10 11 - 9 hn-n-c_1-c2 5 1 10 9 - 10 hn-n-c_1-o_1 5 1 10 11 - 11 c2-c2-c_1-o_1 8 9 10 11 - 12 c2-c2-c_1-n 8 9 10 1 - 13 hc-c2-c_1-o_1 13 9 10 11 - 14 hc-c2-c_1-n 13 9 10 1 - 15 hc-c2-c_1-o_1 14 9 10 11 - 16 hc-c2-c_1-n 14 9 10 1 - Impropers 1 c2-n-hn-c_1 2 1 5 10 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_unreacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_unreacted.molecule_template index cc85e73520f..f96f1b4b79d 100644 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_unreacted.molecule_template +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_unreacted.molecule_template @@ -2,7 +2,6 @@ this is a molecule template for: water condensation, pre-reacting 15 atoms 14 bonds - 30 dihedrals 0 impropers Coords @@ -94,35 +93,3 @@ Bonds 13 c_1-o 10 12 14 o-ho 12 15 -Dihedrals - - 1 hn-n-c2-c2 4 1 2 3 - 2 hn-n-c2-hc 4 1 2 6 - 3 hn-n-c2-hc 4 1 2 7 - 4 hn-n-c2-c2 5 1 2 3 - 5 hn-n-c2-hc 5 1 2 6 - 6 hn-n-c2-hc 5 1 2 7 - 7 c_1-n-c2-c2 10 1 2 3 - 8 c_1-n-c2-hc 10 1 2 6 - 9 c_1-n-c2-hc 10 1 2 7 - 10 c2-n-c_1-c2 2 1 10 9 - 11 c2-n-c_1-o_1 2 1 10 11 - 12 c2-n-c_1-o 2 1 10 12 - 13 hn-n-c_1-c2 4 1 10 9 - 14 hn-n-c_1-o_1 4 1 10 11 - 15 hn-n-c_1-o 4 1 10 12 - 16 hn-n-c_1-c2 5 1 10 9 - 17 hn-n-c_1-o_1 5 1 10 11 - 18 hn-n-c_1-o 5 1 10 12 - 19 c2-c2-c_1-o_1 8 9 10 11 - 20 c2-c2-c_1-o 8 9 10 12 - 21 c2-c2-c_1-n 8 9 10 1 - 22 hc-c2-c_1-o_1 13 9 10 11 - 23 hc-c2-c_1-o 13 9 10 12 - 24 hc-c2-c_1-n 13 9 10 1 - 25 hc-c2-c_1-o_1 14 9 10 11 - 26 hc-c2-c_1-o 14 9 10 12 - 27 hc-c2-c_1-n 14 9 10 1 - 28 c2-c_1-o-ho 9 10 12 15 - 29 o_1-c_1-o-ho 11 10 12 15 - 30 n-c_1-o-ho 1 10 12 15 diff --git a/src/molecule.cpp b/src/molecule.cpp index 34dece0d4c8..665d8803d63 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -1834,6 +1834,7 @@ void Molecule::from_json(const std::string &molid, const json &moldata) } if (auto_angleflag) generate_angles(); + if (auto_dihedralflag) generate_dihedrals(); // body particle must have natom = 1 // set radius by having body class compute its own radius @@ -2683,6 +2684,7 @@ void Molecule::read(int flag) } if (flag && auto_angleflag) generate_angles(); + if (flag && auto_dihedralflag) generate_dihedrals(); // body particle must have natom = 1 // set radius by having body class compute its own radius @@ -3549,7 +3551,6 @@ void Molecule::generate_angles() tagint m, atom1, atom2, atom3; std::vector atom1_found, atom2_found, atom3_found; - // initialize for (int i = 0; i < natoms; i++) { count[i] = 0; num_angle[i] = 0; @@ -3620,71 +3621,99 @@ void Molecule::generate_angles() void Molecule::generate_dihedrals() { if (!bondflag) - error->all(FLERR, fileiarg, "Cannot generate dihedrals without bonds"); + error->all(FLERR, fileiarg, "Cannot generate angles without bonds"); int newton_bond = force->newton_bond; - tagint m, atom1, atom3; + int itype; + tagint m, atom1, atom2, atom3, atom4; + std::vector atom1_found, atom2_found, atom3_found, atom4_found; - // initialize for (int i = 0; i < natoms; i++) { count[i] = 0; num_dihedral[i] = 0; } - for (int atom2 = 0; atom2 < natoms; atom2++) { - for (int j = 0; j < num_bond[atom2]; j++) { - atom1 = bond_atom[atom2][j] - 1; - for (int k = atom2 + 1; k < num_bond[atom2]; k++) { - atom3 = bond_atom[atom2][k] - 1; - count[atom2]++; + for (atom2 = 0; atom2 < natoms; atom2++) { + for (int i = 0; i < nspecial[atom2][0]; i++) { + atom3 = special[atom2][i] - 1; + if (atom3 <= atom2) continue; + + for (int j = 0; j < nspecial[atom2][0]; j++) { + atom1 = special[atom2][j] - 1; + if (atom3 == atom1) continue; + + for (int k = 0; k < nspecial[atom3][0]; k++) { + atom4 = special[atom3][k] - 1; + if (atom4 == atom2) continue; + if (atom4 == atom1) continue; + + count[atom2]++; + if (newton_bond == 0) { + count[atom1]++; + count[atom3]++; + count[atom4]++; + } - if (newton_bond) { - count[atom1]++; - count[atom3]++; + ndihedrals++; + atom1_found.push_back(atom1 + 1); + atom2_found.push_back(atom2 + 1); + atom3_found.push_back(atom3 + 1); + atom4_found.push_back(atom4 + 1); } } } - } + } - angle_per_atom = 0; - for (int i = 0; i < natoms; i++) angle_per_atom = MAX(angle_per_atom, count[i]); + dihedral_per_atom = 0; + for (int i = 0; i < natoms; i++) dihedral_per_atom = MAX(dihedral_per_atom, count[i]); - memory->create(angle_type, natoms, angle_per_atom, "molecule:angle_type"); - memory->create(angle_atom1, natoms, angle_per_atom, "molecule:angle_atom1"); - memory->create(angle_atom2, natoms, angle_per_atom, "molecule:angle_atom2"); - memory->create(angle_atom3, natoms, angle_per_atom, "molecule:angle_atom3"); + memory->create(dihedral_type, natoms, dihedral_per_atom, "molecule:dihedral_type"); + memory->create(dihedral_atom1, natoms, dihedral_per_atom, "molecule:dihedral_atom1"); + memory->create(dihedral_atom2, natoms, dihedral_per_atom, "molecule:dihedral_atom2"); + memory->create(dihedral_atom3, natoms, dihedral_per_atom, "molecule:dihedral_atom3"); + memory->create(dihedral_atom4, natoms, dihedral_per_atom, "molecule:dihedral_atom4"); - for (int atom2 = 0; atom2 < natoms; atom2++) { - for (int j = 0; j < num_bond[atom2]; j++) { - atom1 = bond_atom[atom2][j]; - for (int k = atom2 + 1; k < num_bond[atom2]; k++) { - atom3 = bond_atom[atom2][k]; - m = atom2; - - //angle_type[m][num_angle[m]] = itype; - angle_atom1[m][num_angle[m]] = atom1; - angle_atom2[m][num_angle[m]] = atom2 + 1; - angle_atom3[m][num_angle[m]] = atom3; - num_angle[m]++; - if (newton_bond == 0) { - m = atom1 - 1; - // angle_type[m][num_angle[m]] = itype; - angle_atom1[m][num_angle[m]] = atom1; - angle_atom2[m][num_angle[m]] = atom2 + 1; - angle_atom3[m][num_angle[m]] = atom3; - num_angle[m]++; - m = atom3 - 1; - // angle_type[m][num_angle[m]] = itype; - angle_atom1[m][num_angle[m]] = atom1; - angle_atom2[m][num_angle[m]] = atom2 + 1; - angle_atom3[m][num_angle[m]] = atom3; - num_angle[m]++; - } - } + for (int i = 0; i < ndihedrals; i++) { + atom1 = atom1_found[i]; + atom2 = atom2_found[i]; + atom3 = atom3_found[i]; + atom4 = atom4_found[i]; + itype = atom->lmap->infer_dihedraltype(type[atom1 - 1], type[atom2 - 1], type[atom3 - 1], type[atom4 - 1]); + if (itype == -1) error->one(FLERR,"Unable to infer dihedral type while autogenerating dihedrals."); + m = atom2 - 1; + ndihedraltypes = MAX(ndihedraltypes, itype); + dihedral_type[m][num_dihedral[m]] = itype; + dihedral_atom1[m][num_dihedral[m]] = atom1; + dihedral_atom2[m][num_dihedral[m]] = atom2; + dihedral_atom3[m][num_dihedral[m]] = atom3; + dihedral_atom4[m][num_dihedral[m]] = atom4; + num_dihedral[m]++; + if (newton_bond == 0) { + m = atom1 - 1; + dihedral_type[m][num_dihedral[m]] = itype; + dihedral_atom1[m][num_dihedral[m]] = atom1; + dihedral_atom2[m][num_dihedral[m]] = atom2; + dihedral_atom3[m][num_dihedral[m]] = atom3; + dihedral_atom4[m][num_dihedral[m]] = atom4; + num_dihedral[m]++; + m = atom3 - 1; + dihedral_type[m][num_dihedral[m]] = itype; + dihedral_atom1[m][num_dihedral[m]] = atom1; + dihedral_atom2[m][num_dihedral[m]] = atom2; + dihedral_atom3[m][num_dihedral[m]] = atom3; + dihedral_atom4[m][num_dihedral[m]] = atom4; + num_dihedral[m]++; + m = atom4 - 1; + dihedral_type[m][num_dihedral[m]] = itype; + dihedral_atom1[m][num_dihedral[m]] = atom1; + dihedral_atom2[m][num_dihedral[m]] = atom2; + dihedral_atom3[m][num_dihedral[m]] = atom3; + dihedral_atom4[m][num_dihedral[m]] = atom4; + num_dihedral[m]++; } } - angleflag = 1; + dihedralflag = 1; } /* ---------------------------------------------------------------------- From 9d973eae22a63f16de085e1cc361e95f00091edc Mon Sep 17 00:00:00 2001 From: Aya Salama Date: Mon, 9 Feb 2026 00:05:23 -0500 Subject: [PATCH 045/139] generate impropers --- .../tiny_nylon_auto/in.tiny_nylon.stabilized | 8 +- .../rxn1_stp1_reacted.molecule_template | 1 - .../rxn1_stp1_unreacted.molecule_template | 5 - .../rxn1_stp2_reacted.molecule_template | 5 - .../rxn1_stp2_unreacted.molecule_template | 1 - src/molecule.cpp | 92 +++++++++++++++++++ 6 files changed, 96 insertions(+), 16 deletions(-) diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized b/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized index 738bca3060c..3b426edc948 100644 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized @@ -31,10 +31,10 @@ read_data tiny_nylon.data & velocity all create 300.0 4928459 dist gaussian -molecule mol1 rxn1_stp1_unreacted.molecule_template auto angle auto dihedral -molecule mol2 rxn1_stp1_reacted.molecule_template auto angle auto dihedral -molecule mol3 rxn1_stp2_unreacted.molecule_template auto angle auto dihedral -molecule mol4 rxn1_stp2_reacted.molecule_template auto angle auto dihedral +molecule mol1 rxn1_stp1_unreacted.molecule_template auto angle auto dihedral auto improper +molecule mol2 rxn1_stp1_reacted.molecule_template auto angle auto dihedral auto improper +molecule mol3 rxn1_stp2_unreacted.molecule_template auto angle auto dihedral auto improper +molecule mol4 rxn1_stp2_reacted.molecule_template auto angle auto dihedral auto improper thermo 50 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_reacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_reacted.molecule_template index 32f9936156c..c55b36b2166 100644 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_reacted.molecule_template +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_reacted.molecule_template @@ -2,7 +2,6 @@ this is a molecule template for: initial nylon crosslink, post-reacting 18 atoms 17 bonds - 0 impropers Coords diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_unreacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_unreacted.molecule_template index ce6eb3584be..aa4fb684aba 100644 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_unreacted.molecule_template +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_unreacted.molecule_template @@ -2,7 +2,6 @@ this is a molecule template for: initial nylon crosslink, pre-reacting 18 atoms 16 bonds - 2 impropers Coords @@ -107,7 +106,3 @@ Bonds 15 c_1-o 10 12 16 o-ho 12 15 -Impropers - - 1 c2-na-hn-hn 2 1 4 5 - 2 c2-c_1-o_1-o 9 10 11 12 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_reacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_reacted.molecule_template index 84e8a36529b..41bb6fafcea 100644 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_reacted.molecule_template +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_reacted.molecule_template @@ -2,7 +2,6 @@ this is a molecule template for: water condensation, post-reacting 15 atoms 13 bonds - 2 impropers Coords @@ -92,7 +91,3 @@ Bonds 12 c_1-o_1 10 11 13 hw-o* 15 12 -Impropers - - 1 c2-n-hn-c_1 2 1 5 10 - 2 n-c_1-c2-o_1 1 10 9 11 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_unreacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_unreacted.molecule_template index f96f1b4b79d..7e526ab5c35 100644 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_unreacted.molecule_template +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_unreacted.molecule_template @@ -2,7 +2,6 @@ this is a molecule template for: water condensation, pre-reacting 15 atoms 14 bonds - 0 impropers Coords diff --git a/src/molecule.cpp b/src/molecule.cpp index 665d8803d63..2bf48f5fd19 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -1835,6 +1835,7 @@ void Molecule::from_json(const std::string &molid, const json &moldata) if (auto_angleflag) generate_angles(); if (auto_dihedralflag) generate_dihedrals(); + if (auto_improperflag) generate_impropers(); // body particle must have natom = 1 // set radius by having body class compute its own radius @@ -2685,6 +2686,7 @@ void Molecule::read(int flag) if (flag && auto_angleflag) generate_angles(); if (flag && auto_dihedralflag) generate_dihedrals(); + if (flag && auto_improperflag) generate_impropers(); // body particle must have natom = 1 // set radius by having body class compute its own radius @@ -3716,6 +3718,96 @@ void Molecule::generate_dihedrals() dihedralflag = 1; } +/* ---------------------------------------------------------------------- + auto generate impropers from bond info +------------------------------------------------------------------------- */ + +void Molecule::generate_impropers() +{ + if (!bondflag) + error->all(FLERR, fileiarg, "Cannot generate angles without bonds"); + + int newton_bond = force->newton_bond; + int itype; + tagint m, atom1, atom2, atom3, atom4; + std::vector atom1_found, atom2_found, atom3_found, atom4_found; + + for (int i = 0; i < natoms; i++) { + count[i] = 0; + num_improper[i] = 0; + } + + for (atom2 = 0; atom2 < natoms; atom2++) { + if (nspecial[atom2][0] == 3) { + atom1 = special[atom2][0] - 1; + atom3 = special[atom2][1] - 1; + atom4 = special[atom2][2] - 1; + count[atom2]++; + if (newton_bond == 0) { + count[atom1]++; + count[atom3]++; + count[atom4]++; + } + nimpropers++; + atom1_found.push_back(atom1 + 1); + atom2_found.push_back(atom2 + 1); + atom3_found.push_back(atom3 + 1); + atom4_found.push_back(atom4 + 1); + } + } + + improper_per_atom = 0; + for (int i = 0; i < natoms; i++) improper_per_atom = MAX(improper_per_atom, count[i]); + + memory->create(improper_type, natoms, improper_per_atom, "molecule:improper_type"); + memory->create(improper_atom1, natoms, improper_per_atom, "molecule:improper_atom1"); + memory->create(improper_atom2, natoms, improper_per_atom, "molecule:improper_atom2"); + memory->create(improper_atom3, natoms, improper_per_atom, "molecule:improper_atom3"); + memory->create(improper_atom4, natoms, improper_per_atom, "molecule:improper_atom4"); + + for (int i = 0; i < nimpropers; i++) { + atom1 = atom1_found[i]; + atom2 = atom2_found[i]; + atom3 = atom3_found[i]; + atom4 = atom4_found[i]; + itype = atom->lmap->infer_impropertype(type[atom1 - 1], type[atom2 - 1], type[atom3 - 1], type[atom4 - 1]); + if (itype == -1) error->one(FLERR,"Unable to infer improper type while autogenerating dihedrals."); + m = atom2 - 1; + nimpropertypes = MAX(nimpropertypes, itype); + improper_type[m][num_improper[m]] = itype; + improper_atom1[m][num_improper[m]] = atom1; + improper_atom2[m][num_improper[m]] = atom2; + improper_atom3[m][num_improper[m]] = atom3; + improper_atom4[m][num_improper[m]] = atom4; + num_improper[m]++; + if (newton_bond == 0) { + m = atom1 - 1; + improper_type[m][num_improper[m]] = itype; + improper_atom1[m][num_improper[m]] = atom1; + improper_atom2[m][num_improper[m]] = atom2; + improper_atom3[m][num_improper[m]] = atom3; + improper_atom4[m][num_improper[m]] = atom4; + num_improper[m]++; + m = atom3 - 1; + improper_type[m][num_improper[m]] = itype; + improper_atom1[m][num_improper[m]] = atom1; + improper_atom2[m][num_improper[m]] = atom2; + improper_atom3[m][num_improper[m]] = atom3; + improper_atom4[m][num_improper[m]] = atom4; + num_improper[m]++; + m = atom4 - 1; + improper_type[m][num_improper[m]] = itype; + improper_atom1[m][num_improper[m]] = atom1; + improper_atom2[m][num_improper[m]] = atom2; + improper_atom3[m][num_improper[m]] = atom3; + improper_atom4[m][num_improper[m]] = atom4; + num_improper[m]++; + } + } + + improperflag = 1; +} + /* ---------------------------------------------------------------------- auto generate special bond info ------------------------------------------------------------------------- */ From 39899898b5e1ecad77bacab1ff255d91a510ddec Mon Sep 17 00:00:00 2001 From: Aya Salama Date: Mon, 9 Feb 2026 00:09:20 -0500 Subject: [PATCH 046/139] tiny_epoxy example --- .../tiny_epoxy_auto/in.tiny_epoxy.stabilized | 55 + .../log.10Dec2025.tiny_epoxy.stabilized.g++.1 | 290 +++ .../log.10Dec2025.tiny_epoxy.stabilized.g++.4 | 290 +++ .../reaction/tiny_epoxy_auto/rxn1_stp1.map | 47 + .../rxn1_stp1_post.molecule_template | 174 ++ .../rxn1_stp1_pre.molecule_template | 174 ++ .../reaction/tiny_epoxy_auto/rxn1_stp2.map | 47 + .../rxn1_stp2_post.molecule_template | 174 ++ .../reaction/tiny_epoxy_auto/rxn2_stp1.map | 59 + .../rxn2_stp1_post.molecule_template | 229 +++ .../rxn2_stp1_pre.molecule_template | 229 +++ .../reaction/tiny_epoxy_auto/rxn2_stp2.map | 59 + .../rxn2_stp2_post.molecule_template | 229 +++ .../reaction/tiny_epoxy_auto/tiny_epoxy.data | 1765 +++++++++++++++++ 14 files changed, 3821 insertions(+) create mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/in.tiny_epoxy.stabilized create mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/log.10Dec2025.tiny_epoxy.stabilized.g++.1 create mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/log.10Dec2025.tiny_epoxy.stabilized.g++.4 create mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp1.map create mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp1_post.molecule_template create mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp1_pre.molecule_template create mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp2.map create mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp2_post.molecule_template create mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp1.map create mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp1_post.molecule_template create mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp1_pre.molecule_template create mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp2.map create mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp2_post.molecule_template create mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/tiny_epoxy.data diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/in.tiny_epoxy.stabilized b/examples/PACKAGES/reaction/tiny_epoxy_auto/in.tiny_epoxy.stabilized new file mode 100644 index 00000000000..c6647c3cf5f --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_epoxy_auto/in.tiny_epoxy.stabilized @@ -0,0 +1,55 @@ +# two molecules DGEBA (diepoxy) and one DETA (linker) +# two crosslinking reactions + +units real + +boundary p p p + +atom_style full + +pair_style lj/class2 8 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +special_bonds lj/coul 0 0 1 +pair_modify tail yes mix sixthpower + +read_data tiny_epoxy.data & + extra/special/per/atom 25 + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_pre.molecule_template auto angle auto dihedral auto improper +molecule mol2 rxn1_stp1_post.molecule_template auto angle auto dihedral auto improper +molecule mol3 rxn1_stp2_post.molecule_template auto angle auto dihedral auto improper +molecule mol4 rxn2_stp1_pre.molecule_template auto angle auto dihedral auto improper +molecule mol5 rxn2_stp1_post.molecule_template auto angle auto dihedral auto improper +molecule mol6 rxn2_stp2_post.molecule_template auto angle auto dihedral auto improper + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels + +fix rxns all bond/react stabilization yes statted_grp .03 & + react rxn1_stp1 all 1 0.0 5 mol1 mol2 rxn1_stp1.map & + react rxn1_stp2 all 1 0.0 5 mol2 mol3 rxn1_stp2.map & + react rxn2_stp1 all 1 0.0 5 mol4 mol5 rxn2_stp1.map & + react rxn2_stp2 all 1 0.0 5 mol5 mol6 rxn2_stp2.map + + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +thermo_style custom step temp f_rxns[*] +thermo_modify colname auto + +run 2000 + +# write_restart restart_longrun +# write_data restart_longrun.data nofix diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/log.10Dec2025.tiny_epoxy.stabilized.g++.1 b/examples/PACKAGES/reaction/tiny_epoxy_auto/log.10Dec2025.tiny_epoxy.stabilized.g++.1 new file mode 100644 index 00000000000..bbfe797f019 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_epoxy_auto/log.10Dec2025.tiny_epoxy.stabilized.g++.1 @@ -0,0 +1,290 @@ +LAMMPS (10 Dec 2025 - Development - patch_10Dec2025-120-ga51f9ba0e7-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. + using 1 OpenMP thread(s) per MPI task +# two molecules DGEBA (diepoxy) and one DETA (linker) +# two crosslinking reactions + +units real + +boundary p p p + +atom_style full + +pair_style lj/class2 8 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +special_bonds lj/coul 0 0 1 +pair_modify tail yes mix sixthpower + +read_data tiny_epoxy.data extra/special/per/atom 25 +Reading data file ... + orthogonal box = (10 -10 -15) to (30 20 10) + 1 by 1 by 1 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 118 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 18 = max dihedrals/atom + scanning impropers ... + 4 = max impropers/atom + orthogonal box = (10 -10 -15) to (30 20 10) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 123 bonds + reading angles ... + 221 angles + reading dihedrals ... + 302 dihedrals + reading impropers ... + 115 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 1 + special bond factors coul: 0 0 1 + 4 = max # of 1-2 neighbors + 10 = max # of 1-3 neighbors + 39 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.014 seconds + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_pre.molecule_template +Read molecule template mol1: +rxn1_stp1_pre + 1 molecules + 0 fragments + 0 bodies + 31 atoms with max type 10 + 30 bonds with max type 15 + 53 angles with max type 29 + 66 dihedrals with max type 39 + 3 impropers with max type 5 +molecule mol2 rxn1_stp1_post.molecule_template +Read molecule template mol2: +rxn1_stp1_post + 1 molecules + 0 fragments + 0 bodies + 31 atoms with max type 10 + 30 bonds with max type 17 + 55 angles with max type 36 + 75 dihedrals with max type 51 + 2 impropers with max type 5 +molecule mol3 rxn1_stp2_post.molecule_template +Read molecule template mol3: +rxn1_stp2_post + 1 molecules + 0 fragments + 0 bodies + 31 atoms with max type 11 + 30 bonds with max type 18 + 53 angles with max type 37 + 72 dihedrals with max type 53 + 3 impropers with max type 5 +molecule mol4 rxn2_stp1_pre.molecule_template +Read molecule template mol4: +rxn2_stp1_pre + 1 molecules + 0 fragments + 0 bodies + 42 atoms with max type 11 + 41 bonds with max type 18 + 73 angles with max type 41 + 96 dihedrals with max type 54 + 3 impropers with max type 5 +molecule mol5 rxn2_stp1_post.molecule_template +Read molecule template mol5: +rxn2_stp1_post + 1 molecules + 0 fragments + 0 bodies + 42 atoms with max type 11 + 41 bonds with max type 18 + 75 angles with max type 37 + 108 dihedrals with max type 53 + 2 impropers with max type 5 +molecule mol6 rxn2_stp2_post.molecule_template +Read molecule template mol6: +rxn2_stp2_post + 1 molecules + 0 fragments + 0 bodies + 42 atoms with max type 11 + 41 bonds with max type 19 + 73 angles with max type 50 + 102 dihedrals with max type 66 + 3 impropers with max type 22 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels + +fix rxns all bond/react stabilization yes statted_grp .03 react rxn1_stp1 all 1 0.0 5 mol1 mol2 rxn1_stp1.map react rxn1_stp2 all 1 0.0 5 mol2 mol3 rxn1_stp2.map react rxn2_stp1 all 1 0.0 5 mol4 mol5 rxn2_stp1.map react rxn2_stp2 all 1 0.0 5 mol5 mol6 rxn2_stp2.map +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +thermo_style custom step temp f_rxns[*] +thermo_modify colname auto + +run 2000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282--3297} +} + +- fix bond/react: https://reacter.org, https://doi.org/10.1016/j.polymer.2017.09.038, https://doi.org/10.1021/acs.macromol.0c02012, https://doi.org/10.1016/j.cpc.2024.109287 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +@Article{Gissinger24, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {Molecular Modeling of Reactive Systems with REACTER}, + journal = {Computer Physics Communications}, + year = 2024, + volume = 304, + number = 109287 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 4 6 5 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 17.76 | 17.76 | 17.76 Mbytes + Step Temp f_rxns:rxn1_stp1 f_rxns:rxn1_stp2 f_rxns:rxn2_stp1 f_rxns:rxn2_stp2 + 0 300 0 0 0 0 + 50 366.13708 1 0 0 0 + 100 460.17785 1 1 0 0 + 150 563.11 1 1 1 0 + 200 536.77304 1 1 1 1 + 250 498.03818 1 1 1 1 + 300 469.58111 1 1 1 1 + 350 446.76277 1 1 1 1 + 400 392.54153 1 1 1 1 + 450 329.04862 1 1 1 1 + 500 308.39632 1 1 1 1 + 550 311.01907 1 1 1 1 + 600 237.06325 1 1 1 1 + 650 266.39114 1 1 1 1 + 700 255.5141 1 1 1 1 + 750 265.68996 1 1 1 1 + 800 307.68909 1 1 1 1 + 850 288.9997 1 1 1 1 + 900 324.83272 1 1 1 1 + 950 329.62814 1 1 1 1 + 1000 292.72795 1 1 1 1 + 1050 288.99752 1 1 1 1 + 1100 309.17769 1 1 1 1 + 1150 334.54694 1 1 1 1 + 1200 291.39185 1 1 1 1 + 1250 285.41824 1 1 1 1 + 1300 278.1858 1 1 1 1 + 1350 290.69319 1 1 1 1 + 1400 281.81528 1 1 1 1 + 1450 303.36654 1 1 1 1 + 1500 314.34697 1 1 1 1 + 1550 336.77168 1 1 1 1 + 1600 305.39633 1 1 1 1 + 1650 301.20971 1 1 1 1 + 1700 300.67406 1 1 1 1 + 1750 285.00769 1 1 1 1 + 1800 282.98569 1 1 1 1 + 1850 299.07079 1 1 1 1 + 1900 279.35446 1 1 1 1 + 1950 305.10467 1 1 1 1 + 2000 336.72556 1 1 1 1 +Loop time of 0.497059 on 1 procs for 2000 steps with 118 atoms + +Performance: 347.645 ns/day, 0.069 hours/ns, 4023.666 timesteps/s, 474.793 katom-step/s +94.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.057538 | 0.057538 | 0.057538 | 0.0 | 11.58 +Bond | 0.31271 | 0.31271 | 0.31271 | 0.0 | 62.91 +Neigh | 0.0082429 | 0.0082429 | 0.0082429 | 0.0 | 1.66 +Comm | 0.0093989 | 0.0093989 | 0.0093989 | 0.0 | 1.89 +Output | 0.00036701 | 0.00036701 | 0.00036701 | 0.0 | 0.07 +Modify | 0.098138 | 0.098138 | 0.098138 | 0.0 | 19.74 +Other | | 0.01066 | | | 2.14 + +Nlocal: 118 ave 118 max 118 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 422 ave 422 max 422 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3926 ave 3926 max 3926 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3926 +Ave neighs/atom = 33.271186 +Ave special neighs/atom = 7.4576271 +Neighbor list builds = 67 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data nofix +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/log.10Dec2025.tiny_epoxy.stabilized.g++.4 b/examples/PACKAGES/reaction/tiny_epoxy_auto/log.10Dec2025.tiny_epoxy.stabilized.g++.4 new file mode 100644 index 00000000000..6865c654731 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_epoxy_auto/log.10Dec2025.tiny_epoxy.stabilized.g++.4 @@ -0,0 +1,290 @@ +LAMMPS (10 Dec 2025 - Development - patch_10Dec2025-120-ga51f9ba0e7-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. + using 1 OpenMP thread(s) per MPI task +# two molecules DGEBA (diepoxy) and one DETA (linker) +# two crosslinking reactions + +units real + +boundary p p p + +atom_style full + +pair_style lj/class2 8 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +special_bonds lj/coul 0 0 1 +pair_modify tail yes mix sixthpower + +read_data tiny_epoxy.data extra/special/per/atom 25 +Reading data file ... + orthogonal box = (10 -10 -15) to (30 20 10) + 1 by 2 by 2 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 118 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 18 = max dihedrals/atom + scanning impropers ... + 4 = max impropers/atom + orthogonal box = (10 -10 -15) to (30 20 10) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 123 bonds + reading angles ... + 221 angles + reading dihedrals ... + 302 dihedrals + reading impropers ... + 115 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 1 + special bond factors coul: 0 0 1 + 4 = max # of 1-2 neighbors + 10 = max # of 1-3 neighbors + 39 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.011 seconds + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_pre.molecule_template +Read molecule template mol1: +rxn1_stp1_pre + 1 molecules + 0 fragments + 0 bodies + 31 atoms with max type 10 + 30 bonds with max type 15 + 53 angles with max type 29 + 66 dihedrals with max type 39 + 3 impropers with max type 5 +molecule mol2 rxn1_stp1_post.molecule_template +Read molecule template mol2: +rxn1_stp1_post + 1 molecules + 0 fragments + 0 bodies + 31 atoms with max type 10 + 30 bonds with max type 17 + 55 angles with max type 36 + 75 dihedrals with max type 51 + 2 impropers with max type 5 +molecule mol3 rxn1_stp2_post.molecule_template +Read molecule template mol3: +rxn1_stp2_post + 1 molecules + 0 fragments + 0 bodies + 31 atoms with max type 11 + 30 bonds with max type 18 + 53 angles with max type 37 + 72 dihedrals with max type 53 + 3 impropers with max type 5 +molecule mol4 rxn2_stp1_pre.molecule_template +Read molecule template mol4: +rxn2_stp1_pre + 1 molecules + 0 fragments + 0 bodies + 42 atoms with max type 11 + 41 bonds with max type 18 + 73 angles with max type 41 + 96 dihedrals with max type 54 + 3 impropers with max type 5 +molecule mol5 rxn2_stp1_post.molecule_template +Read molecule template mol5: +rxn2_stp1_post + 1 molecules + 0 fragments + 0 bodies + 42 atoms with max type 11 + 41 bonds with max type 18 + 75 angles with max type 37 + 108 dihedrals with max type 53 + 2 impropers with max type 5 +molecule mol6 rxn2_stp2_post.molecule_template +Read molecule template mol6: +rxn2_stp2_post + 1 molecules + 0 fragments + 0 bodies + 42 atoms with max type 11 + 41 bonds with max type 19 + 73 angles with max type 50 + 102 dihedrals with max type 66 + 3 impropers with max type 22 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels + +fix rxns all bond/react stabilization yes statted_grp .03 react rxn1_stp1 all 1 0.0 5 mol1 mol2 rxn1_stp1.map react rxn1_stp2 all 1 0.0 5 mol2 mol3 rxn1_stp2.map react rxn2_stp1 all 1 0.0 5 mol4 mol5 rxn2_stp1.map react rxn2_stp2 all 1 0.0 5 mol5 mol6 rxn2_stp2.map +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +thermo_style custom step temp f_rxns[*] +thermo_modify colname auto + +run 2000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282--3297} +} + +- fix bond/react: https://reacter.org, https://doi.org/10.1016/j.polymer.2017.09.038, https://doi.org/10.1021/acs.macromol.0c02012, https://doi.org/10.1016/j.cpc.2024.109287 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +@Article{Gissinger24, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {Molecular Modeling of Reactive Systems with REACTER}, + journal = {Computer Physics Communications}, + year = 2024, + volume = 304, + number = 109287 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 4 6 5 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 17.75 | 17.75 | 17.76 Mbytes + Step Temp f_rxns:rxn1_stp1 f_rxns:rxn1_stp2 f_rxns:rxn2_stp1 f_rxns:rxn2_stp2 + 0 300 0 0 0 0 + 50 366.13708 1 0 0 0 + 100 460.17785 1 1 0 0 + 150 563.11 1 1 1 0 + 200 536.77304 1 1 1 1 + 250 498.03818 1 1 1 1 + 300 469.58111 1 1 1 1 + 350 446.76277 1 1 1 1 + 400 392.54153 1 1 1 1 + 450 329.04862 1 1 1 1 + 500 308.39632 1 1 1 1 + 550 311.01907 1 1 1 1 + 600 237.06325 1 1 1 1 + 650 266.39114 1 1 1 1 + 700 255.5141 1 1 1 1 + 750 265.68996 1 1 1 1 + 800 307.68909 1 1 1 1 + 850 288.9997 1 1 1 1 + 900 324.83272 1 1 1 1 + 950 329.62814 1 1 1 1 + 1000 292.72795 1 1 1 1 + 1050 288.99752 1 1 1 1 + 1100 309.17769 1 1 1 1 + 1150 334.54694 1 1 1 1 + 1200 291.39185 1 1 1 1 + 1250 285.41824 1 1 1 1 + 1300 278.1858 1 1 1 1 + 1350 290.69319 1 1 1 1 + 1400 281.81528 1 1 1 1 + 1450 303.36654 1 1 1 1 + 1500 314.34697 1 1 1 1 + 1550 336.77168 1 1 1 1 + 1600 305.39633 1 1 1 1 + 1650 301.20971 1 1 1 1 + 1700 300.67406 1 1 1 1 + 1750 285.00769 1 1 1 1 + 1800 282.98569 1 1 1 1 + 1850 299.07079 1 1 1 1 + 1900 279.35446 1 1 1 1 + 1950 305.10467 1 1 1 1 + 2000 336.72556 1 1 1 1 +Loop time of 0.28779 on 4 procs for 2000 steps with 118 atoms + +Performance: 600.438 ns/day, 0.040 hours/ns, 6949.513 timesteps/s, 820.043 katom-step/s +90.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.014084 | 0.016131 | 0.020212 | 1.9 | 5.61 +Bond | 0.045223 | 0.0806 | 0.098069 | 7.4 | 28.01 +Neigh | 0.0030071 | 0.0030289 | 0.0030489 | 0.0 | 1.05 +Comm | 0.022562 | 0.040911 | 0.078218 | 11.0 | 14.22 +Output | 0.00029892 | 0.00035167 | 0.00050991 | 0.0 | 0.12 +Modify | 0.13496 | 0.13504 | 0.1352 | 0.0 | 46.92 +Other | | 0.01173 | | | 4.08 + +Nlocal: 29.5 ave 43 max 10 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Nghost: 343 ave 378 max 308 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 981.5 ave 1430 max 539 min +Histogram: 1 0 1 0 0 0 0 1 0 1 + +Total # of neighbors = 3926 +Ave neighs/atom = 33.271186 +Ave special neighs/atom = 7.4576271 +Neighbor list builds = 67 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data nofix +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp1.map b/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp1.map new file mode 100644 index 00000000000..9901104f035 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp1.map @@ -0,0 +1,47 @@ +this is a map file + +1 edgeIDs +31 equivalences + +InitiatorIDs + +15 +1 + +EdgeIDs + +5 + +Equivalences + +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 +16 16 +17 17 +18 18 +19 19 +20 20 +21 21 +22 22 +23 23 +24 24 +25 25 +26 26 +27 27 +28 28 +29 29 +30 30 +31 31 diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp1_post.molecule_template b/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp1_post.molecule_template new file mode 100644 index 00000000000..e4d4b32231e --- /dev/null +++ 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25 20.881860733 11.302060127 -0.773029983 + 26 14.344180107 14.136429787 -0.550279975 + 27 14.583669662 15.922829628 -0.748109996 + 28 16.984310150 15.696060181 -0.103469998 + 29 16.562459946 14.639559746 -1.577589989 + 30 16.674610138 13.686010361 1.420369983 + 31 17.964000702 13.363149643 0.117749996 + 32 18.703359604 9.118829727 -4.174240112 + 33 18.099750519 8.263649940 -5.342999935 + 34 19.081829071 7.609610081 -6.334179878 + 35 17.971729279 9.827679634 -5.367080212 + 36 20.263879776 5.733600140 -6.736780167 + 37 19.414030075 6.299980164 -5.878960133 + 38 18.194740295 9.091640472 -3.210949898 + 39 19.788940430 9.208559990 -4.119639874 + 40 17.399309158 7.432219982 -5.407800198 + 41 18.616249084 7.545569897 -7.316909790 + 42 19.987049103 8.212499619 -6.399400234 + +Types + + 1 c2 + 2 c3 + 3 c2 + 4 oc + 5 cp + 6 oc + 7 hc + 8 hc + 9 hc + 10 hc + 11 hc + 12 na + 13 c2 + 14 c2 + 15 na + 16 na + 17 c2 + 18 c2 + 19 hn + 20 hc + 21 hc + 22 hc + 23 hc + 24 hn + 25 ho + 26 hn + 27 hn + 28 hc + 29 hc + 30 hc + 31 hc + 32 c3m + 33 c3m + 34 c2 + 35 o3e + 36 cp + 37 oc + 38 hc + 39 hc + 40 hc + 41 hc + 42 hc + +Charges + + 1 0.000000 + 2 0.000000 + 3 0.000000 + 4 0.100000 + 5 0.000000 + 6 0.000000 + 7 0.000000 + 8 0.000000 + 9 0.000000 + 10 0.000000 + 11 0.000000 + 12 0.000000 + 13 0.000000 + 14 0.000000 + 15 -0.025000 + 16 -0.025000 + 17 0.000000 + 18 0.000000 + 19 0.000000 + 20 0.000000 + 21 0.000000 + 22 0.000000 + 23 0.000000 + 24 0.000000 + 25 0.000000 + 26 0.000000 + 27 0.000000 + 28 0.000000 + 29 0.000000 + 30 0.000000 + 31 0.000000 + 32 0.000000 + 33 0.000000 + 34 0.000000 + 35 0.100000 + 36 0.000000 + 37 0.000000 + 38 0.000000 + 39 0.000000 + 40 0.000000 + 41 0.000000 + 42 0.000000 + +Molecules + + 1 1 + 2 1 + 3 1 + 4 1 + 5 1 + 6 1 + 7 1 + 8 1 + 9 1 + 10 1 + 11 1 + 12 1 + 13 1 + 14 1 + 15 1 + 16 1 + 17 1 + 18 1 + 19 1 + 20 1 + 21 1 + 22 1 + 23 1 + 24 1 + 25 1 + 26 1 + 27 1 + 28 1 + 29 1 + 30 1 + 31 1 + 32 1 + 33 1 + 34 1 + 35 1 + 36 1 + 37 1 + 38 1 + 39 1 + 40 1 + 41 1 + 42 1 + +Bonds + + 1 c2-hc 1 8 + 2 c2-c3 1 2 + 3 c2-hc 1 7 + 4 c2-na 1 15 + 5 c2-c3 3 2 + 6 c3-hc 2 9 + 7 c3-oc 2 4 + 8 c2-oc 3 6 + 9 c2-hc 3 10 + 10 c2-hc 3 11 + 11 oc-ho 4 25 + 12 cp-oc 6 5 + 13 c2-na 13 12 + 14 c2-na 18 12 + 15 na-hn 12 19 + 16 c2-c2 13 14 + 17 c2-hc 13 20 + 18 c2-hc 13 21 + 19 c2-na 14 15 + 20 c2-hc 14 22 + 21 c2-hc 14 23 + 22 na-hn 15 24 + 23 c2-na 17 16 + 24 na-hn 16 26 + 25 na-hn 16 27 + 26 c2-c2 17 18 + 27 c2-hc 17 28 + 28 c2-hc 17 29 + 29 c2-hc 18 30 + 30 c2-hc 18 31 + 31 c3m-hc 39 32 + 32 c3m-o3e 32 35 + 33 c3m-c3m 32 33 + 34 c3m-hc 38 32 + 35 c3m-o3e 33 35 + 36 c3m-c2 34 33 + 37 c3m-hc 40 33 + 38 c2-oc 34 37 + 39 c2-hc 34 41 + 40 c2-hc 34 42 + 41 cp-oc 37 36 + diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp2.map b/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp2.map new file mode 100644 index 00000000000..0d23a884e72 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp2.map @@ -0,0 +1,59 @@ +this is a map file + +2 edgeIDs +42 equivalences + +InitiatorIDs + +35 +24 + +EdgeIDs + +5 +36 + +Equivalences + +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 +16 16 +17 17 +18 18 +19 19 +20 20 +21 21 +22 22 +23 23 +24 24 +25 25 +26 26 +27 27 +28 28 +29 29 +30 30 +31 31 +32 32 +33 33 +34 34 +35 35 +36 36 +37 37 +38 38 +39 39 +40 40 +41 41 +42 42 diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp2_post.molecule_template b/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp2_post.molecule_template new file mode 100644 index 00000000000..e049d6e4428 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp2_post.molecule_template @@ -0,0 +1,229 @@ +rxn2_stp2_post + + 42 atoms + 41 bonds + +Coords + + 1 19.846410751 9.569080353 -1.229959965 + 2 21.168550491 9.331390381 -0.418119997 + 3 21.253009796 8.067939758 0.460720003 + 4 21.330839157 10.304280281 -0.253340006 + 5 21.891689301 5.906199932 0.464150012 + 6 21.818470001 6.999869823 -0.296270013 + 7 19.931600571 10.026599884 -2.215509892 + 8 19.051279068 8.828539848 -1.132879972 + 9 22.228799820 9.293580055 -0.665279984 + 10 21.880540848 8.270810127 1.328060031 + 11 20.253150940 7.789050102 0.792639971 + 12 16.072719574 12.338939667 -0.174630001 + 13 16.557050705 11.130579948 0.587499976 + 14 18.074380875 10.998729706 0.366589993 + 15 18.354030609 10.832099915 -1.107139945 + 16 14.920880318 15.018099785 -0.201130003 + 17 16.390550613 14.791139603 -0.461059988 + 18 16.852989197 13.538490295 0.304529995 + 19 16.264270782 12.190329552 -1.257619977 + 20 16.025060654 10.195289612 0.210910007 + 21 16.346740723 11.269889832 1.698950052 + 22 18.466690063 10.092459679 0.935469985 + 23 18.592319489 11.941149712 0.745169997 + 24 16.017490387 9.805709839 -4.329880238 + 25 20.881860733 11.302060127 -0.773029983 + 26 14.344180107 14.136429787 -0.550279975 + 27 14.583669662 15.922829628 -0.748109996 + 28 16.984310150 15.696060181 -0.103469998 + 29 16.562459946 14.639559746 -1.577589989 + 30 16.674610138 13.686010361 1.420369983 + 31 17.964000702 13.363149643 0.117749996 + 32 18.680189133 9.134389877 -4.183100224 + 33 18.099750519 8.263649940 -5.342999935 + 34 19.081829071 7.609610081 -6.334179878 + 35 17.971729279 9.827679634 -5.367080212 + 36 20.263879776 5.733600140 -6.736780167 + 37 19.414030075 6.299980164 -5.878960133 + 38 18.194740295 9.091640472 -3.210949898 + 39 19.788940430 9.208559990 -4.119639874 + 40 17.399309158 7.432219982 -5.407800198 + 41 18.616249084 7.545569897 -7.316909790 + 42 19.987049103 8.212499619 -6.399400234 + +Types + + 1 c2 + 2 c3m + 3 c2 + 4 oc + 5 cp + 6 oc + 7 hc + 8 hc + 9 hc + 10 hc + 11 hc + 12 na + 13 c2 + 14 c2 + 15 na + 16 na + 17 c2 + 18 c2 + 19 hn + 20 hc + 21 hc + 22 hc + 23 hc + 24 ho + 25 ho + 26 hn + 27 hn + 28 hc + 29 hc + 30 hc + 31 hc + 32 c2 + 33 c3 + 34 c2 + 35 oc + 36 cp + 37 oc + 38 hc + 39 hc + 40 hc + 41 hc + 42 hc + +Charges + + 1 0.000000 + 2 0.000000 + 3 0.000000 + 4 0.100000 + 5 0.000000 + 6 0.000000 + 7 0.000000 + 8 0.000000 + 9 0.000000 + 10 0.000000 + 11 0.000000 + 12 0.000000 + 13 0.000000 + 14 0.000000 + 15 -0.025000 + 16 -0.025000 + 17 0.000000 + 18 0.000000 + 19 0.000000 + 20 0.000000 + 21 0.000000 + 22 0.000000 + 23 0.000000 + 24 0.000000 + 25 0.000000 + 26 0.000000 + 27 0.000000 + 28 0.000000 + 29 0.000000 + 30 0.000000 + 31 0.000000 + 32 0.000000 + 33 0.000000 + 34 0.000000 + 35 0.100000 + 36 0.000000 + 37 0.000000 + 38 0.000000 + 39 0.000000 + 40 0.000000 + 41 0.000000 + 42 0.000000 + +Molecules + + 1 1 + 2 1 + 3 1 + 4 1 + 5 1 + 6 1 + 7 1 + 8 1 + 9 1 + 10 1 + 11 1 + 12 1 + 13 1 + 14 1 + 15 1 + 16 1 + 17 1 + 18 1 + 19 1 + 20 1 + 21 1 + 22 1 + 23 1 + 24 1 + 25 1 + 26 1 + 27 1 + 28 1 + 29 1 + 30 1 + 31 1 + 32 1 + 33 1 + 34 1 + 35 1 + 36 1 + 37 1 + 38 1 + 39 1 + 40 1 + 41 1 + 42 1 + +Bonds + + 1 c2-hc 1 8 + 2 c3m-c2 1 2 + 3 c2-hc 1 7 + 4 c2-na 1 15 + 5 c3m-c2 3 2 + 6 c3m-hc 2 9 + 7 c3m-oc 2 4 + 8 c2-oc 3 6 + 9 c2-hc 3 10 + 10 c2-hc 3 11 + 11 oc-ho 4 25 + 12 cp-oc 6 5 + 13 c2-na 13 12 + 14 c2-na 18 12 + 15 na-hn 12 19 + 16 c2-c2 13 14 + 17 c2-hc 13 20 + 18 c2-hc 13 21 + 19 c2-na 14 15 + 20 c2-hc 14 22 + 21 c2-hc 14 23 + 22 c2-na 32 15 + 23 c2-na 17 16 + 24 na-hn 16 26 + 25 na-hn 16 27 + 26 c2-c2 17 18 + 27 c2-hc 17 28 + 28 c2-hc 17 29 + 29 c2-hc 18 30 + 30 c2-hc 18 31 + 31 oc-ho 35 24 + 32 c2-hc 32 39 + 33 c2-c3 32 33 + 34 c2-hc 32 38 + 35 c3-oc 35 33 + 36 c2-c3 34 33 + 37 c3-hc 40 33 + 38 c2-oc 34 37 + 39 c2-hc 34 41 + 40 c2-hc 34 42 + 41 cp-oc 37 36 + diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/tiny_epoxy.data b/examples/PACKAGES/reaction/tiny_epoxy_auto/tiny_epoxy.data new file mode 100644 index 00000000000..90c074fde0b --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_epoxy_auto/tiny_epoxy.data @@ -0,0 +1,1765 @@ +# two molecules DGEBA (diepoxy) and one DETA (linker) + +118 atoms +123 bonds +221 angles +302 dihedrals +115 impropers +11 atom types +19 bond types +50 angle types +66 dihedral types +22 improper types +10 30 xlo xhi +-10 20 ylo yhi +-15 10 zlo zhi + +Atom Type Labels + +1 c2 +2 c3m +3 o3e +4 cp +5 c +6 c3 +7 oc +8 hc +9 na +10 hn +11 ho + +Bond Type Labels + +1 c2-hc +2 c3m-c2 +3 c2-oc +4 c3m-o3e +5 c3m-c3m +6 c3m-hc +7 cp-cp +8 cp-oc +9 cp-hc +10 cp-c +11 c-c3 +12 c3-hc +13 c2-na +14 na-hn +15 c2-c2 +16 c2-c3 +17 c3-oc +18 oc-ho +19 c3m-oc + +Angle Type Labels + +1 c3m-c2-hc +2 hc-c2-hc +3 oc-c2-hc +4 c3m-c2-oc +5 c2-c3m-o3e +6 c2-c3m-c3m +7 c2-c3m-hc +8 c3m-c3m-o3e +9 o3e-c3m-hc +10 c3m-c3m-hc +11 hc-c3m-hc +12 c3m-o3e-c3m +13 cp-cp-cp +14 cp-cp-oc +15 cp-cp-hc +16 cp-cp-c +17 cp-c-c3 +18 cp-c-cp +19 c3-c-c3 +20 c-c3-hc +21 hc-c3-hc +22 c2-oc-cp +23 c2-na-c2 +24 c2-na-hn +25 c2-c2-na +26 hc-c2-na +27 c2-c2-hc +28 hn-na-hn +29 c3m-c3m-c2 +30 c3-c2-hc +31 c3-c2-na +32 c2-c3-c2 +33 c2-c3-hc +34 c2-c3-oc +35 oc-c3-hc +36 c3-c2-oc +37 c3-oc-ho +38 hc-c3m-o3e +39 hc-c3m-c3m +40 oc-c2-c3m +41 hc-c2-c3m +42 c3m-c2-na +43 c2-c3m-c2 +44 c2-c3m-oc +45 oc-c3m-hc +46 c3m-oc-ho +47 na-c2-c3 +48 hc-c2-c3 +49 oc-c2-c3 +50 ho-oc-c3 + +Dihedral Type Labels + +1 hc-c2-c3m-o3e +2 hc-c2-c3m-c3m +3 hc-c2-c3m-hc +4 oc-c2-c3m-o3e +5 oc-c2-c3m-c3m +6 oc-c2-c3m-hc +7 hc-c2-oc-cp +8 c3m-c2-oc-cp +9 c2-c3m-o3e-c3m +10 hc-c3m-o3e-c3m +11 c2-c3m-c3m-o3e +12 c2-c3m-c3m-hc +13 o3e-c3m-c3m-hc +14 hc-c3m-c3m-hc +15 cp-cp-cp-cp +16 cp-cp-cp-hc +17 cp-cp-cp-oc +18 oc-cp-cp-hc +19 cp-cp-oc-c2 +20 hc-cp-cp-hc +21 cp-cp-cp-c +22 c-cp-cp-hc +23 cp-cp-c-c3 +24 cp-cp-c-cp +25 cp-c-c3-hc +26 c3-c-c3-hc +27 c2-c2-na-c2 +28 hc-c2-na-c2 +29 c2-c2-na-hn +30 hc-c2-na-hn +31 na-c2-c2-na +32 hc-c2-c2-na +33 hc-c2-c2-hc +34 c3m-c3m-c2-oc +35 c3m-c3m-c2-hc +36 o3e-c3m-c2-oc +37 o3e-c3m-c2-hc +38 hc-c3m-c2-oc +39 hc-c3m-c2-hc +40 hc-c2-c3-c2 +41 hc-c2-c3-hc +42 hc-c2-c3-oc +43 na-c2-c3-c2 +44 na-c2-c3-hc +45 na-c2-c3-oc +46 c3-c2-na-c2 +47 c3-c2-na-hn +48 oc-c2-c3-c2 +49 oc-c2-c3-hc +50 oc-c2-c3-oc +51 c3-c2-oc-cp +52 c2-c3-oc-ho +53 hc-c3-oc-ho +54 hc-c3m-c3m-o3e +55 hc-c2-c3m-c2 +56 hc-c2-c3m-oc +57 na-c2-c3m-c2 +58 na-c2-c3m-hc +59 na-c2-c3m-oc +60 c3m-c2-na-c2 +61 oc-c2-c3m-c2 +62 oc-c2-c3m-oc +63 c2-c3m-oc-ho +64 hc-c3m-oc-ho +65 ho-oc-c3-c2 +66 ho-oc-c3-hc + +Improper Type Labels + +1 cp-cp-cp-oc +2 cp-cp-cp-hc +3 cp-cp-cp-c +4 c2-na-c2-hn +5 c2-na-hn-hn +6 zero6 +7 zero7 +8 zero8 +9 zero9 +10 zero10 +11 zero11 +12 zero12 +13 zero13 +14 zero14 +15 zero15 +16 zero16 +17 zero17 +18 zero18 +19 zero19 +20 zero20 +21 zero21 +22 c2-na-c2-c2 + +Masses + +1 12.011150 +2 12.011150 +3 15.999400 +4 12.011150 +5 12.011150 +6 12.011150 +7 15.999400 +8 1.007970 +9 14.006700 +10 1.007970 +11 1.007970 + +Pair Coeffs # lj/class2/coul/long + +1 0.0540000000 4.0100000000 +2 0.0540000000 4.0100000000 +3 0.2400000000 3.5350000000 +4 0.0640000000 4.0100000000 +5 0.0540000000 4.0100000000 +6 0.0540000000 4.0100000000 +7 0.2400000000 3.5350000000 +8 0.0200000000 2.7000000000 +9 0.0650000000 4.0700000000 +10 0.0130000000 1.0980000000 +11 0.0130000000 1.0980000000 + +Bond Coeffs # class2 + +1 1.1010 345.0000 -691.8900 844.6000 +2 1.5300 299.6700 -501.7700 679.8100 +3 1.4200 400.3954 -835.1951 1313.0142 +4 1.4200 400.3954 -835.1951 1313.0142 +5 1.5300 299.6700 -501.7700 679.8100 +6 1.1010 345.0000 -691.8900 844.6000 +7 1.4170 470.8361 -627.6179 1327.6345 +8 1.3768 428.8798 -738.2351 1114.9655 +9 1.0982 372.8251 -803.4526 894.3173 +10 1.5010 321.9021 -521.8208 572.1628 +11 1.5300 299.6700 -501.7700 679.8100 +12 1.1010 345.0000 -691.8900 844.6000 +13 1.4570 365.8052 -699.6368 998.4842 +14 1.0060 466.7400 -1073.6018 1251.1056 +15 1.5300 299.6700 -501.7700 679.8100 +16 1.5300 299.6700 -501.7700 679.8100 +17 1.4200 400.3954 -835.1951 1313.0142 +18 0.9650 532.5062 -1282.9050 2004.7658 +19 1.4200 400.3954 -835.1951 1313.0142 + +Angle Coeffs # class2 + +1 110.7700 41.4530 -10.6040 5.1290 +2 107.6600 39.6410 -12.9210 -2.4318 +3 108.7280 58.5446 -10.8088 -12.4006 +4 111.2700 54.5381 -8.3642 -13.0838 +5 111.2700 54.5381 -8.3642 -13.0838 +6 112.6700 39.5160 -7.4430 -9.5583 +7 110.7700 41.4530 -10.6040 5.1290 +8 111.2700 54.5381 -8.3642 -13.0838 +9 108.7280 58.5446 -10.8088 -12.4006 +10 110.7700 41.4530 -10.6040 5.1290 +11 107.6600 39.6410 -12.9210 -2.4318 +12 104.5000 35.7454 -10.0067 -6.2729 +13 118.9000 61.0226 -34.9931 0.0000 +14 123.4200 73.6781 -21.6787 0.0000 +15 117.9400 35.1558 -12.4682 0.0000 +16 120.0500 44.7148 -22.7352 0.0000 +17 108.4000 43.9594 -8.3924 -9.3379 +18 111.0000 44.3234 -9.4454 0.0000 +19 112.6700 39.5160 -7.4430 -9.5583 +20 110.7700 41.4530 -10.6040 5.1290 +21 107.6600 39.6410 -12.9210 -2.4318 +22 102.9695 38.9739 -6.2595 -8.1710 +23 112.4436 47.2337 -10.6612 -10.2062 +24 110.9538 50.8652 -4.4522 -10.0298 +25 111.9100 60.7147 -13.3366 -13.0785 +26 110.6204 51.3137 -6.7198 -2.6003 +27 110.7700 41.4530 -10.6040 5.1290 +28 107.0671 45.2520 -7.5558 -9.5120 +29 112.6700 39.5160 -7.4430 -9.5583 +30 110.7700 41.4530 -10.6040 5.1290 +31 111.9100 60.7147 -13.3366 -13.0785 +32 112.6700 39.5160 -7.4430 -9.5583 +33 110.7700 41.4530 -10.6040 5.1290 +34 111.2700 54.5381 -8.3642 -13.0838 +35 108.7280 58.5446 -10.8088 -12.4006 +36 111.2700 54.5381 -8.3642 -13.0838 +37 105.8000 52.7061 -12.1090 -9.8681 +38 108.7280 58.5446 -10.8088 -12.4006 +39 110.7700 41.4530 -10.6040 5.1290 +40 111.2700 54.5381 -8.3642 -13.0838 +41 110.7700 41.4530 -10.6040 5.1290 +42 111.9100 60.7147 -13.3366 -13.0785 +43 112.6700 39.5160 -7.4430 -9.5583 +44 111.2700 54.5381 -8.3642 -13.0838 +45 108.7280 58.5446 -10.8088 -12.4006 +46 105.8000 52.7061 -12.1090 -9.8681 +47 111.9100 60.7147 -13.3366 -13.0785 +48 110.7700 41.4530 -10.6040 5.1290 +49 111.2700 54.5381 -8.3642 -13.0838 +50 105.8000 52.7061 -12.1090 -9.8681 + +Dihedral Coeffs # class2 + +1 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +2 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 +3 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 +4 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000 +5 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000 +6 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +7 0.9513 0.0000 0.1155 0.0000 0.0720 0.0000 +8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +9 -0.5203 0.0000 -0.3028 0.0000 -0.3450 0.0000 +10 0.5302 0.0000 0.0000 0.0000 -0.3966 0.0000 +11 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000 +12 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 +13 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +14 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 +15 8.3667 0.0000 1.1932 0.0000 0.0000 0.0000 +16 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000 +17 0.0000 0.0000 4.8498 0.0000 0.0000 0.0000 +18 0.0000 0.0000 1.7234 0.0000 0.0000 0.0000 +19 0.0000 0.0000 1.5000 0.0000 0.0000 0.0000 +20 0.0000 0.0000 1.8769 0.0000 0.0000 0.0000 +21 0.0000 0.0000 4.4072 0.0000 0.0000 0.0000 +22 0.0000 0.0000 1.5590 0.0000 0.0000 0.0000 +23 -0.2802 0.0000 -0.0678 0.0000 -0.0122 0.0000 +24 -0.2802 0.0000 -0.0678 0.0000 -0.0122 0.0000 +25 -0.0228 0.0000 0.0280 0.0000 -0.1863 0.0000 +26 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 +27 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000 +28 0.1904 0.0000 -0.1342 0.0000 -0.2460 0.0000 +29 -1.1506 0.0000 -0.6344 0.0000 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0.0000 -0.7047 0.0000 +51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +52 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000 +53 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000 +54 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +55 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 +56 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +57 0.1764 0.0000 0.1766 0.0000 -0.5206 0.0000 +58 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000 +59 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +60 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000 +61 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000 +62 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000 +63 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000 +64 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000 +65 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000 +66 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000 + +Improper Coeffs # class2 + +1 13.0421 0.0000 # cp-cp-cp-oc +2 4.8912 0.0000 # cp-cp-cp-hc +3 7.8153 0.0000 # cp-cp-cp-c +4 0.0000 0.0000 # c2-na-c2-hn +5 0.0000 0.0000 # c2-na-hn-hn +6 0.0000 0.0000 +7 0.0000 0.0000 +8 0.0000 0.0000 +9 0.0000 0.0000 +10 0.0000 0.0000 +11 0.0000 0.0000 +12 0.0000 0.0000 +13 0.0000 0.0000 +14 0.0000 0.0000 +15 0.0000 0.0000 +16 0.0000 0.0000 +17 0.0000 0.0000 +18 0.0000 0.0000 +19 0.0000 0.0000 +20 0.0000 0.0000 +21 0.0000 0.0000 +22 0.0000 0.0000 # c2-na-c2-c2 + +BondBond Coeffs + +1 3.3872 1.5300 1.1010 +2 5.3316 1.1010 1.1010 +3 23.1979 1.4200 1.1010 +4 11.4318 1.5300 1.4200 +5 11.4318 1.5300 1.4200 +6 0.0000 1.5300 1.5300 +7 3.3872 1.5300 1.1010 +8 11.4318 1.5300 1.4200 +9 23.1979 1.4200 1.1010 +10 3.3872 1.5300 1.1010 +11 5.3316 1.1010 1.1010 +12 -7.1131 1.4200 1.4200 +13 68.2856 1.4170 1.4170 +14 48.4754 1.4170 1.3768 +15 1.0795 1.4170 1.0982 +16 12.0676 1.4170 1.5010 +17 0.0000 1.5010 1.5300 +18 0.0000 1.5010 1.5010 +19 0.0000 1.5300 1.5300 +20 3.3872 1.5300 1.1010 +21 5.3316 1.1010 1.1010 +22 0.0000 1.4200 1.3768 +23 -2.1113 1.4570 1.4570 +24 -6.4168 1.4570 1.0060 +25 4.6217 1.5300 1.4570 +26 12.4260 1.1010 1.4570 +27 3.3872 1.5300 1.1010 +28 -1.8749 1.0060 1.0060 +29 0.0000 1.5300 1.5300 +30 3.3872 1.5300 1.1010 +31 4.6217 1.5300 1.4570 +32 0.0000 1.5300 1.5300 +33 3.3872 1.5300 1.1010 +34 11.4318 1.5300 1.4200 +35 23.1979 1.4200 1.1010 +36 11.4318 1.5300 1.4200 +37 -9.6879 1.4200 0.9650 +38 23.1979 1.1010 1.4200 +39 3.3872 1.1010 1.5300 +40 11.4318 1.4200 1.5300 +41 3.3872 1.1010 1.5300 +42 4.6217 1.5300 1.4570 +43 0.0000 1.5300 1.5300 +44 11.4318 1.5300 1.4200 +45 23.1979 1.4200 1.1010 +46 -9.6879 1.4200 0.9650 +47 4.6217 1.4570 1.5300 +48 3.3872 1.1010 1.5300 +49 11.4318 1.4200 1.5300 +50 -9.6879 0.9650 1.4200 + +BondAngle Coeffs + +1 20.7540 11.4210 1.5300 1.1010 +2 18.1030 18.1030 1.1010 1.1010 +3 55.3270 4.6189 1.4200 1.1010 +4 2.6868 20.4033 1.5300 1.4200 +5 2.6868 20.4033 1.5300 1.4200 +6 8.0160 8.0160 1.5300 1.5300 +7 20.7540 11.4210 1.5300 1.1010 +8 2.6868 20.4033 1.5300 1.4200 +9 55.3270 4.6189 1.4200 1.1010 +10 20.7540 11.4210 1.5300 1.1010 +11 18.1030 18.1030 1.1010 1.1010 +12 -2.8112 -2.8112 1.4200 1.4200 +13 28.8708 28.8708 1.4170 1.4170 +14 58.4790 107.6806 1.4170 1.3768 +15 20.0033 24.2183 1.4170 1.0982 +16 31.0771 47.0579 1.4170 1.5010 +17 0.0000 0.0000 1.5010 1.5300 +18 0.0000 0.0000 1.5010 1.5010 +19 8.0160 8.0160 1.5300 1.5300 +20 20.7540 11.4210 1.5300 1.1010 +21 18.1030 18.1030 1.1010 1.1010 +22 0.0000 0.0000 1.4200 1.3768 +23 -7.2229 -7.2229 1.4570 1.4570 +24 31.8096 20.5799 1.4570 1.0060 +25 6.0876 16.5702 1.5300 1.4570 +26 13.4582 42.4332 1.1010 1.4570 +27 20.7540 11.4210 1.5300 1.1010 +28 28.0322 28.0322 1.0060 1.0060 +29 8.0160 8.0160 1.5300 1.5300 +30 20.7540 11.4210 1.5300 1.1010 +31 6.0876 16.5702 1.5300 1.4570 +32 8.0160 8.0160 1.5300 1.5300 +33 20.7540 11.4210 1.5300 1.1010 +34 2.6868 20.4033 1.5300 1.4200 +35 55.3270 4.6189 1.4200 1.1010 +36 2.6868 20.4033 1.5300 1.4200 +37 28.5800 18.9277 1.4200 0.9650 +38 4.6189 55.3270 1.1010 1.4200 +39 11.4210 20.7540 1.1010 1.5300 +40 20.4033 2.6868 1.4200 1.5300 +41 11.4210 20.7540 1.1010 1.5300 +42 6.0876 16.5702 1.5300 1.4570 +43 8.0160 8.0160 1.5300 1.5300 +44 2.6868 20.4033 1.5300 1.4200 +45 55.3270 4.6189 1.4200 1.1010 +46 28.5800 18.9277 1.4200 0.9650 +47 16.5702 6.0876 1.4570 1.5300 +48 11.4210 20.7540 1.1010 1.5300 +49 20.4033 2.6868 1.4200 1.5300 +50 18.9277 28.5800 0.9650 1.4200 + +AngleAngle Coeffs + +1 0.0000 0.0000 0.0000 118.9000 123.4200 123.4200 +2 0.0000 0.0000 0.0000 118.9000 117.9400 117.9400 +3 0.0000 0.0000 0.0000 118.9000 120.0500 120.0500 +4 0.0000 0.0000 0.0000 112.4436 110.9538 110.9538 +5 0.0000 0.0000 0.0000 110.9538 107.0671 110.9538 +6 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 +7 0.1689 2.5926 3.9177 111.2700 108.7280 110.7700 +8 2.4259 2.1283 2.4259 108.7280 107.6600 108.7280 +9 -0.8330 -0.8330 -3.5744 112.6700 111.2700 111.2700 +10 0.1689 2.5926 3.9177 111.2700 108.7280 110.7700 +11 -1.3199 -1.3199 0.1184 112.6700 110.7700 110.7700 +12 0.1689 2.5926 3.9177 111.2700 108.7280 110.7700 +13 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 +14 2.4259 2.1283 2.4259 108.7280 107.6600 108.7280 +15 0.0000 0.0000 0.0000 108.4000 112.6700 108.4000 +16 0.0000 0.0000 0.0000 111.0000 108.4000 108.4000 +17 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 +18 -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600 +19 2.4286 0.5381 -2.5301 110.7700 110.6204 111.9100 +20 2.4321 2.4321 -3.5496 107.6600 110.6204 110.6204 +21 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 +22 0.0000 0.0000 0.0000 112.4436 112.4436 112.4436 + +AngleAngleTorsion Coeffs + +1 -20.2006 110.7700 111.2700 +2 -16.1640 110.7700 112.6700 +3 -12.5640 110.7700 110.7700 +4 -14.0484 111.2700 111.2700 +5 -29.0420 111.2700 112.6700 +6 -20.2006 111.2700 110.7700 +7 0.0000 108.7280 102.9695 +8 0.0000 111.2700 102.9695 +9 -19.0059 111.2700 104.5000 +10 -16.4438 108.7280 104.5000 +11 -29.0420 112.6700 111.2700 +12 -16.1640 112.6700 110.7700 +13 -20.2006 111.2700 110.7700 +14 -12.5640 110.7700 110.7700 +15 0.0000 118.9000 118.9000 +16 -4.8141 118.9000 117.9400 +17 -21.0247 118.9000 123.4200 +18 4.2296 123.4200 117.9400 +19 0.0000 123.4200 102.9695 +20 0.3598 117.9400 117.9400 +21 -14.4097 118.9000 120.0500 +22 4.4444 120.0500 117.9400 +23 0.0000 120.0500 108.4000 +24 0.0000 120.0500 111.0000 +25 0.0000 108.4000 110.7700 +26 -16.1640 112.6700 110.7700 +27 -24.3818 111.9100 112.4436 +28 -12.5567 110.6204 112.4436 +29 -7.5499 111.9100 110.9538 +30 -10.4258 110.6204 110.9538 +31 -11.2307 111.9100 111.9100 +32 -15.7572 110.7700 111.9100 +33 -12.5640 110.7700 110.7700 +34 -29.0420 112.6700 111.2700 +35 -16.1640 112.6700 110.7700 +36 -14.0484 111.2700 111.2700 +37 -20.2006 111.2700 110.7700 +38 -20.2006 110.7700 111.2700 +39 -12.5640 110.7700 110.7700 +40 -16.1640 110.7700 112.6700 +41 -12.5640 110.7700 110.7700 +42 -20.2006 110.7700 111.2700 +43 -27.3953 111.9100 112.6700 +44 -15.7572 111.9100 110.7700 +45 0.0000 111.9100 111.2700 +46 -24.3818 111.9100 112.4436 +47 -7.5499 111.9100 110.9538 +48 -29.0420 111.2700 112.6700 +49 -20.2006 111.2700 110.7700 +50 -14.0484 111.2700 111.2700 +51 0.0000 111.2700 102.9695 +52 -12.1038 111.2700 105.8000 +53 -10.5093 108.7280 105.8000 +54 -20.2006 110.7700 111.2700 +55 -16.1640 110.7700 112.6700 +56 -20.2006 110.7700 111.2700 +57 -27.3953 111.9100 112.6700 +58 -15.7572 111.9100 110.7700 +59 0.0000 111.9100 111.2700 +60 -24.3818 111.9100 112.4436 +61 -29.0420 111.2700 112.6700 +62 -14.0484 111.2700 111.2700 +63 -12.1038 111.2700 105.8000 +64 -10.5093 108.7280 105.8000 +65 -12.1038 105.8000 111.2700 +66 -10.5093 105.8000 108.7280 + +EndBondTorsion Coeffs + +1 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 +2 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.1010 1.5300 +3 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 +4 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 +5 1.1538 0.8409 -0.9138 -0.3190 0.4411 -0.7174 1.4200 1.5300 +6 0.5903 0.6669 0.8584 0.9681 0.9551 0.0436 1.4200 1.1010 +7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1010 1.3768 +8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5300 1.3768 +9 -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 1.5300 1.4200 +10 -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408 1.1010 1.4200 +11 -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4200 +12 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010 +13 0.5903 0.6669 0.8584 0.9681 0.9551 0.0436 1.4200 1.1010 +14 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 +15 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170 +16 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000 1.4170 1.0982 +17 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768 +18 0.0000 4.2641 0.0000 0.0000 -1.5867 0.0000 1.3768 1.0982 +19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.4200 +20 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982 +21 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000 1.4170 1.5010 +22 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000 1.5010 1.0982 +23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.5300 +24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.5010 +25 0.0000 0.0000 0.0000 0.0000 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1.4200 +46 0.0000 1.5300 1.4570 +47 0.0000 1.5300 1.0060 +48 0.0000 1.4200 1.5300 +49 0.0000 1.4200 1.1010 +50 0.0000 1.4200 1.4200 +51 0.0000 1.5300 1.3768 +52 0.0000 1.5300 0.9650 +53 0.0000 1.1010 0.9650 +54 0.0000 1.1010 1.4200 +55 0.0000 1.1010 1.5300 +56 0.0000 1.1010 1.4200 +57 0.0000 1.4570 1.5300 +58 0.0000 1.4570 1.1010 +59 0.0000 1.4570 1.4200 +60 0.0000 1.5300 1.4570 +61 0.0000 1.4200 1.5300 +62 0.0000 1.4200 1.4200 +63 0.0000 1.5300 0.9650 +64 0.0000 1.1010 0.9650 +65 0.0000 0.9650 1.5300 +66 0.0000 0.9650 1.1010 + +AngleTorsion Coeffs + +1 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 +2 0.3113 0.4516 -0.1988 -0.2454 0.0000 -0.1136 110.7700 112.6700 +3 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 +4 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 +5 0.9672 -0.7566 -1.2331 0.5623 -0.3041 -0.4015 111.2700 112.6700 +6 -0.1892 0.4918 0.7273 2.3668 2.4920 -1.0122 111.2700 110.7700 +7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.7280 102.9695 +8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.2700 102.9695 +9 -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 111.2700 104.5000 +10 -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653 108.7280 104.5000 +11 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 111.2700 +12 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700 +13 -0.1892 0.4918 0.7273 2.3668 2.4920 -1.0122 111.2700 110.7700 +14 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 +15 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000 +16 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000 118.9000 117.9400 +17 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200 +18 0.0000 2.5706 0.0000 0.0000 1.8729 0.0000 123.4200 117.9400 +19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 123.4200 102.9695 +20 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400 +21 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000 118.9000 120.0500 +22 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 120.0500 117.9400 +23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120.0500 108.4000 +24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120.0500 111.0000 +25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.4000 110.7700 +26 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700 +27 -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071 111.9100 112.4436 +28 -2.6321 0.9353 -0.8398 -1.3582 0.1465 -0.5729 110.6204 112.4436 +29 -3.3430 4.4558 -0.0346 0.2873 -0.8072 -0.0960 111.9100 110.9538 +30 -3.9582 2.0063 0.3213 -0.4294 -0.4442 -0.6141 110.6204 110.9538 +31 1.3673 0.4528 -2.7700 1.3673 0.4528 -2.7700 111.9100 111.9100 +32 0.5111 1.6328 -1.0155 -1.1075 0.2820 0.8318 110.7700 111.9100 +33 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 +34 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 111.2700 +35 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700 +36 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 +37 -0.1892 0.4918 0.7273 2.3668 2.4920 -1.0122 111.2700 110.7700 +38 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 +39 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 +40 0.3113 0.4516 -0.1988 -0.2454 0.0000 -0.1136 110.7700 112.6700 +41 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 +42 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 +43 2.0125 0.9440 -2.7612 -1.9225 -1.3450 0.2210 111.9100 112.6700 +44 -1.1075 0.2820 0.8318 0.5111 1.6328 -1.0155 111.9100 110.7700 +45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.9100 111.2700 +46 -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071 111.9100 112.4436 +47 -3.3430 4.4558 -0.0346 0.2873 -0.8072 -0.0960 111.9100 110.9538 +48 0.9672 -0.7566 -1.2331 0.5623 -0.3041 -0.4015 111.2700 112.6700 +49 -0.1892 0.4918 0.7273 2.3668 2.4920 -1.0122 111.2700 110.7700 +50 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 +51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.2700 102.9695 +52 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 111.2700 105.8000 +53 -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 108.7280 105.8000 +54 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 +55 0.3113 0.4516 -0.1988 -0.2454 0.0000 -0.1136 110.7700 112.6700 +56 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 +57 2.0125 0.9440 -2.7612 -1.9225 -1.3450 0.2210 111.9100 112.6700 +58 -1.1075 0.2820 0.8318 0.5111 1.6328 -1.0155 111.9100 110.7700 +59 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.9100 111.2700 +60 -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071 111.9100 112.4436 +61 0.9672 -0.7566 -1.2331 0.5623 -0.3041 -0.4015 111.2700 112.6700 +62 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 +63 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 111.2700 105.8000 +64 -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 108.7280 105.8000 +65 0.8726 -0.3577 0.3888 -3.5903 2.5225 0.4888 105.8000 111.2700 +66 0.0000 -0.2810 -0.5944 -3.4060 1.6396 0.0737 105.8000 108.7280 + +Atoms # full + +1 1 1 0.000000 25.246496201 -1.871744037 -8.651348114 0 0 0 # c2 +2 1 2 0.000000 25.610639572 -3.288228035 -8.165973663 0 0 0 # c3m +3 1 2 0.000000 24.731319427 -4.483242989 -8.675741196 0 0 0 # c3m +4 1 2 0.000000 18.703355789 9.118826866 -4.174236774 0 0 0 # c3m +5 1 2 0.000000 18.099748611 8.263649940 -5.343001842 0 0 0 # c3m +6 1 1 0.000000 19.081827164 7.609607220 -6.334177017 0 0 0 # c2 +7 1 3 0.100000 26.190139771 -4.295329094 -9.220970154 0 0 0 # o3e +8 1 3 0.100000 17.971729279 9.827675819 -5.367077827 0 0 0 # o3e +9 1 4 0.000000 20.263877869 5.733595848 -6.736782074 0 0 0 # cp +10 1 4 0.000000 19.777191162 4.983679771 -7.809411049 0 0 0 # cp +11 1 4 0.000000 20.667026520 4.390971184 -8.707633972 0 0 0 # cp +12 1 4 0.000000 22.043539047 4.548151016 -8.533248901 0 0 0 # cp +13 1 4 0.000000 22.530214310 5.298062801 -7.460619926 0 0 0 # cp +14 1 4 0.000000 21.640394211 5.890783787 -6.562390804 0 0 0 # cp +15 1 5 0.000000 23.005182266 3.906831026 -9.503917694 0 0 0 # c +16 1 6 0.000000 24.286390305 4.758069992 -9.590908051 0 0 0 # c3 +17 1 6 0.000000 22.342786789 3.812531948 -10.891778946 0 0 0 # c3 +18 1 4 0.000000 23.361906052 2.519830942 -9.029184341 0 0 0 # cp +19 1 4 0.000000 24.458705902 2.330889940 -8.185920715 0 0 0 # cp +20 1 4 0.000000 24.788816452 1.047963977 -7.745534897 0 0 0 # cp +21 1 4 0.000000 24.022008896 -0.046867002 -8.149927139 0 0 0 # cp +22 1 4 0.000000 22.925630569 0.140873000 -8.992565155 0 0 0 # cp +23 1 4 0.000000 22.595729828 1.424777985 -9.432847977 0 0 0 # cp +24 1 7 0.000000 19.414030075 6.299984932 -5.878956795 0 0 0 # oc +25 1 7 0.000000 24.338140488 -1.273216963 -7.729548931 0 0 0 # oc +26 1 8 0.000000 26.150024414 -1.266484976 -8.715751648 0 0 0 # hc +27 1 8 0.000000 24.778566360 -1.933199048 -9.633987427 0 0 0 # hc +28 1 8 0.000000 25.929294586 -2.927781105 -7.187973022 0 0 0 # hc +29 1 8 0.000000 24.549385071 -5.308847904 -7.987242222 0 0 0 # hc +30 1 8 0.000000 23.904827118 -4.254271030 -9.348136902 0 0 0 # hc +31 1 8 0.000000 18.194736481 9.091637611 -3.210949898 0 0 0 # hc 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117 118 From fef3add27de3309f6b98d7d208f1e4ebc35717ce Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin Date: Mon, 9 Feb 2026 16:58:59 -0500 Subject: [PATCH 047/139] doc: Shorten the description of array-style thermo variables --- doc/src/fix_colvars.rst | 24 ++---------------------- 1 file changed, 2 insertions(+), 22 deletions(-) diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index a846e145706..ae0fa64c603 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -172,28 +172,8 @@ reason, the "output" keyword is required for fix colvars. This fix accesses a global array of the current values of each collective variable computed in the Colvars module. The number of rows of the global array is equal to the number of collective variables and the columns are: -* `f_ID[I][1]` for a scalar-valued collective variable -* `f_ID[I][1], ..., f_ID[I][N]` for a vector-valued collective variable - -Almost all collective variables are scalars: - -* distances (`distance, distanceZ, distanceXY, distanceInv `_) - -* angles (`angle, dipoleAngle, dihedral, polarTheta, polarPhi `_) - -* contacts (`coordNum, selfCoordNum, hBond `_) - -* `collective metrics `_, `rotations `_, `protein structure descriptors `_, `geometric path `_, `arithmetic path `_, ... - -with the exception of: - -* 3-dimensional vector (`distanceVec `_ and `distanceDir `_) - -* 4-dimensional unit quaternion (`orientation `_) - -* flat vector of :math:`N \!\times\! 3` coordinates (`cartesian `_) - -* flat vector of :math:`N_1 \!\times\! N_2` distances (`distancePairs `_) +* `f_ID[I][1]` when the collective variable indexed by "`I`" has a scalar values (e.g. `distance `_ or `angle `_). +* `f_ID[I][1], ..., f_ID[I][N]` for a collective variable with vector values (e.g `orientation `_). This fix also supports automatically generated thermo column names when using :doc:`thermo_modify colname auto `. The thermo column names From 98dfcae77229ac302a5534843e5b5780e447481b Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin Date: Mon, 9 Feb 2026 17:11:42 -0500 Subject: [PATCH 048/139] style: Join split line --- src/COLVARS/fix_colvars.cpp | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index b6fe9279393..03db2eedbc3 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -348,9 +348,8 @@ void FixColvars::setup_io() { if (comm->me == 0) { proxy->set_input_prefix(std::string(inp_name ? inp_name : "")); - if (proxy->input_prefix().size() > 0) - proxy->log("Will read input state from file \""+ - proxy->input_prefix()+".colvars.state\""); + if (!proxy->input_prefix().empty()) + proxy->log("Will read input state from file \"" + proxy->input_prefix() + ".colvars.state\""); proxy->set_output_prefix(std::string(out_name ? out_name : "")); // Try to extract a restart prefix from a potential restart command LAMMPS_NS::Output *outp = lmp->output; From ed9d4c2c570b9cc3542684e74e0e1b98528ce59f Mon Sep 17 00:00:00 2001 From: alphataubio <145145864+alphataubio@users.noreply.github.com> Date: Mon, 9 Feb 2026 22:25:28 -0500 Subject: [PATCH 049/139] This should be better. Co-authored-by: Axel Kohlmeyer --- src/COLVARS/fix_colvars.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 03db2eedbc3..da49cb55354 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -87,7 +87,8 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { if (narg < 4) error->all(FLERR,"Illegal fix colvars command: too few arguments"); - if (instances > 0) error->all(FLERR,"Only one colvars fix can be active at a time"); + if (instances > 0) + error->all(FLERR, Error::COMMAND, "Only one fix colvars instance may be active at a time"); ++instances; scalar_flag = 1; extscalar = 1; From 29676d063a603302329384794923d75365016aaf Mon Sep 17 00:00:00 2001 From: alphataubio Date: Mon, 9 Feb 2026 22:33:31 -0500 Subject: [PATCH 050/139] update_colvars() -> setup_colvars() --- src/COLVARS/fix_colvars.cpp | 10 +++++----- src/COLVARS/fix_colvars.h | 2 +- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index da49cb55354..365369accb5 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -307,7 +307,7 @@ int FixColvars::modify_param(int narg, char **arg) int return_code = parse_fix_arguments(narg, arg, false); if (return_code >= 0) { // update colvars in case fix_modify changed them - update_colvars(); + setup_colvars(); // A fix colvars argument was detected, return directly return return_code; } @@ -333,12 +333,12 @@ int FixColvars::modify_param(int narg, char **arg) error_code |= script->run(narg+1, script_args); std::string const result = proxy->get_error_msgs() + script->str_result(); if (result.size()) utils::logmesg(lmp, result); - update_colvars(); + setup_colvars(); // free allocated memory for (int i = 0; i < narg; i++) memory->sfree(script_args[i+1]); return (error_code == COLVARSCRIPT_OK) ? narg : 0; } else { // me != 0 - update_colvars(); // communicate colvars changes to mpi ranks > 0 + setup_colvars(); // communicate colvars changes to mpi ranks > 0 // Return without error, don't block Fix::modify_params() return narg; } @@ -375,7 +375,7 @@ void FixColvars::setup(int vflag) MPI_Status status; MPI_Request request; if (me == 0) setup_io(); - update_colvars(); + setup_colvars(); init_taglist(); // determine size of comm buffer nme=0; @@ -757,7 +757,7 @@ double FixColvars::compute_scalar() /* ---------------------------------------------------------------------- */ -void FixColvars::update_colvars() +void FixColvars::setup_colvars() { int sizes_array[2]; if (comm->me == 0) { diff --git a/src/COLVARS/fix_colvars.h b/src/COLVARS/fix_colvars.h index beaa03ee871..f370c240fab 100644 --- a/src/COLVARS/fix_colvars.h +++ b/src/COLVARS/fix_colvars.h @@ -110,7 +110,7 @@ class FixColvars : public Fix { /// \param fix_constructor If false, try Colvars commands if LAMMPS ones fail int parse_fix_arguments(int narg, char **arg, bool fix_constructor = true); - void update_colvars(); // update size_array_rows and colname_auto + void setup_colvars(); // update size_array_rows and colname_auto }; } // namespace LAMMPS_NS From 989555d0c4991115e47a228402b5e47bb134487c Mon Sep 17 00:00:00 2001 From: alphataubio Date: Mon, 9 Feb 2026 22:35:24 -0500 Subject: [PATCH 051/139] std::max -> MAX --- src/COLVARS/fix_colvars.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 365369accb5..ec37e30bac2 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -767,7 +767,7 @@ void FixColvars::setup_colvars() size_array_cols = 0; for ( int m=0 ; m(variables[m]->value().size()); - size_array_cols = std::max(size_array_cols, variable_size); + size_array_cols = MAX(size_array_cols, variable_size); } sizes_array[0] = size_array_rows; sizes_array[1] = size_array_cols; From 295f712160e88739ab550fa0e14ab19945da62e3 Mon Sep 17 00:00:00 2001 From: alphataubio <145145864+alphataubio@users.noreply.github.com> Date: Mon, 9 Feb 2026 22:37:25 -0500 Subject: [PATCH 052/139] Error::NOLASTLINE Co-authored-by: Axel Kohlmeyer --- src/COLVARS/fix_colvars.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index da49cb55354..de526860060 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -494,7 +494,7 @@ void FixColvars::post_force(int /*vflag*/) // some housekeeping: update status of the proxy as needed if (me == 0) if (proxy->want_exit()) - error->one(FLERR,"Run aborted on request from colvars module.\n"); + error->one(FLERR, Error::NOLASTLINE, "Run aborted on request from colvars module."); const tagint * const tag = atom->tag; const double * const * const x = atom->x; From 5e1033f4e41e44eb2fad16b662af39e295e1ed2d Mon Sep 17 00:00:00 2001 From: alphataubio <145145864+alphataubio@users.noreply.github.com> Date: Mon, 9 Feb 2026 22:38:27 -0500 Subject: [PATCH 053/139] Error::NOLASTLINE Co-authored-by: Axel Kohlmeyer --- src/COLVARS/fix_colvars.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 2829cbbbefe..6f8b7c3c1d9 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -786,7 +786,7 @@ double FixColvars::compute_array(int m, int n) if (comm->me == 0) { const auto& variables = *proxy->colvars->variables(); if (m >= variables.size()) - error->all(FLERR, "f_{}[{}][{}] out-of-bounds: {} collective variables available.", + error->all(FLERR, Error::NOLASTLINE, "f_{}[{}][{}] out-of-bounds: {} collective variables available.", id, m+1, n+1, variables.size()); const auto& variable = variables[m]->value(); if (n >= variable.size()) From 22dd8de19d5f9c34afc34fdd98f2b99a41727ab2 Mon Sep 17 00:00:00 2001 From: alphataubio <145145864+alphataubio@users.noreply.github.com> Date: Mon, 9 Feb 2026 22:38:37 -0500 Subject: [PATCH 054/139] Error::NOLASTLINE Co-authored-by: Axel Kohlmeyer --- src/COLVARS/fix_colvars.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 6f8b7c3c1d9..9c12d269391 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -790,7 +790,7 @@ double FixColvars::compute_array(int m, int n) id, m+1, n+1, variables.size()); const auto& variable = variables[m]->value(); if (n >= variable.size()) - error->all(FLERR, "f_{}[{}][{}] out-of-bounds: collective variable {} has size {}.", + error->all(FLERR, Error::NOLASTLINE, "f_{}[{}][{}] out-of-bounds: collective variable {} has size {}.", id, m+1, n+1, get_thermo_colname(m), variable.size()); value = variable[n]; } From 47a59a5d2c8eda7ef790b4a71708f6c79ad47225 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Mon, 9 Feb 2026 22:44:41 -0500 Subject: [PATCH 055/139] Revert "doc: Shorten the description of array-style thermo variables" This reverts commit fef3add27de3309f6b98d7d208f1e4ebc35717ce. --- doc/src/fix_colvars.rst | 24 ++++++++++++++++++++++-- 1 file changed, 22 insertions(+), 2 deletions(-) diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index ae0fa64c603..a846e145706 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -172,8 +172,28 @@ reason, the "output" keyword is required for fix colvars. This fix accesses a global array of the current values of each collective variable computed in the Colvars module. The number of rows of the global array is equal to the number of collective variables and the columns are: -* `f_ID[I][1]` when the collective variable indexed by "`I`" has a scalar values (e.g. `distance `_ or `angle `_). -* `f_ID[I][1], ..., f_ID[I][N]` for a collective variable with vector values (e.g `orientation `_). +* `f_ID[I][1]` for a scalar-valued collective variable +* `f_ID[I][1], ..., f_ID[I][N]` for a vector-valued collective variable + +Almost all collective variables are scalars: + +* distances (`distance, distanceZ, distanceXY, distanceInv `_) + +* angles (`angle, dipoleAngle, dihedral, polarTheta, polarPhi `_) + +* contacts (`coordNum, selfCoordNum, hBond `_) + +* `collective metrics `_, `rotations `_, `protein structure descriptors `_, `geometric path `_, `arithmetic path `_, ... + +with the exception of: + +* 3-dimensional vector (`distanceVec `_ and `distanceDir `_) + +* 4-dimensional unit quaternion (`orientation `_) + +* flat vector of :math:`N \!\times\! 3` coordinates (`cartesian `_) + +* flat vector of :math:`N_1 \!\times\! N_2` distances (`distancePairs `_) This fix also supports automatically generated thermo column names when using :doc:`thermo_modify colname auto `. The thermo column names From 56cf90212dda92f3738bb8e18bdecbc5fcf187c1 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Mon, 9 Feb 2026 23:07:31 -0500 Subject: [PATCH 056/139] missing_cmd_args --- src/COLVARS/fix_colvars.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 9c12d269391..1f0dbe42ecb 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -86,7 +86,7 @@ int FixColvars::instances = 0; FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (narg < 4) error->all(FLERR,"Illegal fix colvars command: too few arguments"); + if (narg < 4) utils::missing_cmd_args(FLERR, "fix colvars", error); if (instances > 0) error->all(FLERR, Error::COMMAND, "Only one fix colvars instance may be active at a time"); ++instances; From bf290a45076218d4de0ca7130a5fcffcddb26c3f Mon Sep 17 00:00:00 2001 From: alphataubio Date: Mon, 9 Feb 2026 23:10:42 -0500 Subject: [PATCH 057/139] restore empty lines --- src/COLVARS/fix_colvars.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 1f0dbe42ecb..af810784e4f 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -399,7 +399,9 @@ void FixColvars::setup(int vflag) std::vector &of = *(proxy->modify_atom_total_forces()); std::vector &m = *(proxy->modify_atom_masses()); std::vector &q = *(proxy->modify_atom_charges()); + // store coordinate data in holding array, clear old forces + for (i=0; imap(taglist[i]); if ((k >= 0) && (k < nlocal)) { From 4c9ae29e7fed6fe88d3cf09fc8ca71b757658e52 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Mon, 9 Feb 2026 23:12:31 -0500 Subject: [PATCH 058/139] revert non-functional change --- src/COLVARS/fix_colvars.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index af810784e4f..83212b7ddcb 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -111,7 +111,7 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : out_name = nullptr; tfix_name = nullptr; - // initialize various state variables + /* initialize various state variables. */ energy = 0.0; nlevels_respa = 0; num_coords = 0; From 1609a103d53cf739fa4ce9300eac3be780268751 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Mon, 9 Feb 2026 23:14:09 -0500 Subject: [PATCH 059/139] 4 lines instead of 2. --- src/COLVARS/fix_colvars.cpp | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 83212b7ddcb..bed2850412c 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -103,8 +103,10 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : energy_global_flag = 1; root2root = MPI_COMM_NULL; proxy = nullptr; - if (strcmp(arg[3], "none") == 0) conf_file = nullptr; - else conf_file = utils::strdup(arg[3]); + if (strcmp(arg[3], "none") == 0) + conf_file = nullptr; + else + conf_file = utils::strdup(arg[3]); rng_seed = 1966; unwrap_flag = 1; inp_name = nullptr; From 9262199a1030a817df378bec1f9702c33b292450 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Mon, 9 Feb 2026 23:17:58 -0500 Subject: [PATCH 060/139] For nested conditionals or loops, all but the innermost curly braces should remain. --- src/COLVARS/fix_colvars.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index bed2850412c..2384a6a4933 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -496,10 +496,10 @@ void FixColvars::post_force(int /*vflag*/) { const auto me = comm->me; // some housekeeping: update status of the proxy as needed - if (me == 0) + if (me == 0) { if (proxy->want_exit()) error->one(FLERR, Error::NOLASTLINE, "Run aborted on request from colvars module."); - + } const tagint * const tag = atom->tag; const double * const * const x = atom->x; double * const * const f = atom->f; From 48f09d24d3ad55438161207c66757edebb7a556c Mon Sep 17 00:00:00 2001 From: alphataubio Date: Mon, 9 Feb 2026 23:20:37 -0500 Subject: [PATCH 061/139] whitespqce --- src/COLVARS/fix_colvars.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 2384a6a4933..da75bfc60cb 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -403,7 +403,7 @@ void FixColvars::setup(int vflag) std::vector &q = *(proxy->modify_atom_charges()); // store coordinate data in holding array, clear old forces - + for (i=0; imap(taglist[i]); if ((k >= 0) && (k < nlocal)) { From dc12753483cd98644dd2b79f3359ef978e67ceea Mon Sep 17 00:00:00 2001 From: Aya Salama Date: Fri, 13 Feb 2026 11:48:12 -0500 Subject: [PATCH 062/139] update infer_* usage --- src/molecule.cpp | 41 +++++++++++++++++++++++++++++------------ 1 file changed, 29 insertions(+), 12 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index 320435fe8da..650d7efaeff 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -3557,10 +3557,10 @@ void Molecule::special_read(char *line) void Molecule::generate_angles() { if (!bondflag) - error->all(FLERR, fileiarg, "Cannot generate angles without bonds"); + error->all(FLERR, fileiarg, "molecule auto angle: Unable to generate angles without bonds."); int newton_bond = force->newton_bond; - int itype; + int itype, signed_itype; tagint m, atom1, atom2, atom3; std::vector atom1_found, atom2_found, atom3_found; @@ -3599,8 +3599,11 @@ void Molecule::generate_angles() atom1 = atom1_found[i]; atom2 = atom2_found[i]; atom3 = atom3_found[i]; - itype = atom->lmap->infer_angletype(type[atom1 - 1], type[atom2 - 1], type[atom3 - 1]); - if (itype == -1) error->one(FLERR,"Unable to infer angle type while autogenerating angles."); + signed_itype = atom->lmap->infer_angletype(type[atom1 - 1], type[atom2 - 1], type[atom3 - 1]); + if (!signed_itype) error->one(FLERR,"molecule auto angle: Unable to infer angle type from bonds."); + itype = std::abs(signed_itype); + if (signed_itype < 0) + std::swap(atom1, atom3); m = atom2 - 1; nangletypes = MAX(nangletypes, itype); angle_type[m][num_angle[m]] = itype; @@ -3634,10 +3637,10 @@ void Molecule::generate_angles() void Molecule::generate_dihedrals() { if (!bondflag) - error->all(FLERR, fileiarg, "Cannot generate angles without bonds"); + error->all(FLERR, fileiarg, "molecule auto dihedral: Unable to generate dihedrals without bonds."); int newton_bond = force->newton_bond; - int itype; + int itype, signed_itype; tagint m, atom1, atom2, atom3, atom4; std::vector atom1_found, atom2_found, atom3_found, atom4_found; @@ -3691,8 +3694,13 @@ void Molecule::generate_dihedrals() atom2 = atom2_found[i]; atom3 = atom3_found[i]; atom4 = atom4_found[i]; - itype = atom->lmap->infer_dihedraltype(type[atom1 - 1], type[atom2 - 1], type[atom3 - 1], type[atom4 - 1]); - if (itype == -1) error->one(FLERR,"Unable to infer dihedral type while autogenerating dihedrals."); + signed_itype = atom->lmap->infer_dihedraltype(type[atom1 - 1], type[atom2 - 1], type[atom3 - 1], type[atom4 - 1]); + if (!signed_itype) error->one(FLERR,"molecule auto dihedral: Unable to infer dihedral type from bonds."); + itype = std::abs(signed_itype); + if (signed_itype < 0) { + std::swap(atom1, atom4); + std::swap(atom2, atom3); + } m = atom2 - 1; ndihedraltypes = MAX(ndihedraltypes, itype); dihedral_type[m][num_dihedral[m]] = itype; @@ -3736,10 +3744,10 @@ void Molecule::generate_dihedrals() void Molecule::generate_impropers() { if (!bondflag) - error->all(FLERR, fileiarg, "Cannot generate angles without bonds"); + error->all(FLERR, fileiarg, "molecule auto improper: Unable to generate angles without bonds."); int newton_bond = force->newton_bond; - int itype; + int itype, signed_itype; tagint m, atom1, atom2, atom3, atom4; std::vector atom1_found, atom2_found, atom3_found, atom4_found; @@ -3781,8 +3789,17 @@ void Molecule::generate_impropers() atom2 = atom2_found[i]; atom3 = atom3_found[i]; atom4 = atom4_found[i]; - itype = atom->lmap->infer_impropertype(type[atom1 - 1], type[atom2 - 1], type[atom3 - 1], type[atom4 - 1]); - if (itype == -1) error->one(FLERR,"Unable to infer improper type while autogenerating dihedrals."); + + std::array iorder; + signed_itype = atom->lmap->infer_impropertype(type[atom1 - 1], type[atom2 - 1], type[atom3 - 1], type[atom4 - 1]); + if (!signed_itype) error->one(FLERR,"molecule auto improper: Unable to infer improper type from bonds."); + itype = std::abs(signed_itype); + if (signed_itype < 0) { + tagint* iptrs[4] = {&atom1, &atom2, &atom3, &atom4}; + std::array tags = {atom1, atom2, atom3, atom4}; + for (int iatom = 0; iatom < 4; iatom++) + *iptrs[iatom] = tags[iorder[iatom]]; + } m = atom2 - 1; nimpropertypes = MAX(nimpropertypes, itype); improper_type[m][num_improper[m]] = itype; From e1810ce6f60e3b82e58e94ad2deb6813155bbcbd Mon Sep 17 00:00:00 2001 From: Aya Salama Date: Fri, 13 Feb 2026 12:11:24 -0500 Subject: [PATCH 063/139] update error checking update types --- src/molecule.cpp | 23 ++++++++++++----------- 1 file changed, 12 insertions(+), 11 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index 650d7efaeff..5f65dd3024f 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -3556,13 +3556,13 @@ void Molecule::special_read(char *line) void Molecule::generate_angles() { - if (!bondflag) - error->all(FLERR, fileiarg, "molecule auto angle: Unable to generate angles without bonds."); + if (specialflag == 0) + error->all(FLERR, fileiarg, "molecule auto angle: Unable to generate angles without special bonds."); int newton_bond = force->newton_bond; int itype, signed_itype; tagint m, atom1, atom2, atom3; - std::vector atom1_found, atom2_found, atom3_found; + std::vector atom1_found, atom2_found, atom3_found; for (int i = 0; i < natoms; i++) { count[i] = 0; @@ -3598,7 +3598,7 @@ void Molecule::generate_angles() for (int i = 0; i < nangles; i++) { atom1 = atom1_found[i]; atom2 = atom2_found[i]; - atom3 = atom3_found[i]; + atom3 = atom3_found[i]; signed_itype = atom->lmap->infer_angletype(type[atom1 - 1], type[atom2 - 1], type[atom3 - 1]); if (!signed_itype) error->one(FLERR,"molecule auto angle: Unable to infer angle type from bonds."); itype = std::abs(signed_itype); @@ -3636,13 +3636,13 @@ void Molecule::generate_angles() void Molecule::generate_dihedrals() { - if (!bondflag) - error->all(FLERR, fileiarg, "molecule auto dihedral: Unable to generate dihedrals without bonds."); + if (specialflag == 0) + error->all(FLERR, fileiarg, "molecule auto dihedral: Unable to generate dihedrals without special bonds."); int newton_bond = force->newton_bond; int itype, signed_itype; tagint m, atom1, atom2, atom3, atom4; - std::vector atom1_found, atom2_found, atom3_found, atom4_found; + std::vector atom1_found, atom2_found, atom3_found, atom4_found; for (int i = 0; i < natoms; i++) { count[i] = 0; @@ -3743,13 +3743,13 @@ void Molecule::generate_dihedrals() void Molecule::generate_impropers() { - if (!bondflag) - error->all(FLERR, fileiarg, "molecule auto improper: Unable to generate angles without bonds."); + if (specialflag == 0) + error->all(FLERR, fileiarg, "molecule auto improper: Unable to generate impropers without special bonds."); int newton_bond = force->newton_bond; int itype, signed_itype; tagint m, atom1, atom2, atom3, atom4; - std::vector atom1_found, atom2_found, atom3_found, atom4_found; + std::vector atom1_found, atom2_found, atom3_found, atom4_found; for (int i = 0; i < natoms; i++) { count[i] = 0; @@ -3791,7 +3791,7 @@ void Molecule::generate_impropers() atom4 = atom4_found[i]; std::array iorder; - signed_itype = atom->lmap->infer_impropertype(type[atom1 - 1], type[atom2 - 1], type[atom3 - 1], type[atom4 - 1]); + signed_itype = atom->lmap->infer_impropertype(type[atom1 - 1], type[atom2 - 1], type[atom3 - 1], type[atom4 - 1], &iorder); if (!signed_itype) error->one(FLERR,"molecule auto improper: Unable to infer improper type from bonds."); itype = std::abs(signed_itype); if (signed_itype < 0) { @@ -3800,6 +3800,7 @@ void Molecule::generate_impropers() for (int iatom = 0; iatom < 4; iatom++) *iptrs[iatom] = tags[iorder[iatom]]; } + m = atom2 - 1; nimpropertypes = MAX(nimpropertypes, itype); improper_type[m][num_improper[m]] = itype; From 7a91c0848b3b0246af0b0b5986734a234d273ab8 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Tue, 17 Feb 2026 18:11:17 -0800 Subject: [PATCH 064/139] Implemented @jtclemm recommendations from previous PR. - Added new constexpr MBX_CUTOFF_TOL - Used atom-tag matching for duplicate ghost particles --- src/MBX/fix_mbx.cpp | 32 ++++++++++++++------------------ 1 file changed, 14 insertions(+), 18 deletions(-) diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_mbx.cpp index f163dee0ad9..1f416029ac1 100644 --- a/src/MBX/fix_mbx.cpp +++ b/src/MBX/fix_mbx.cpp @@ -61,6 +61,8 @@ using namespace LAMMPS_NS; using namespace FixConst; +static constexpr double MBX_CUTOFF_TOL = 1e-9; + std::string FixMBX::cite_pair_mbx = std::string( "pair mbx command:\n\n" \ "@article{10.1063/5.0156036,\n" \ @@ -614,6 +616,8 @@ void FixMBX::init() { if (!atom->q_flag) error->all(FLERR, "[MBX] Fix mbx requires atom attribute q"); + if (!atom->molecule_flag) error->all(FLERR, "[MBX] Fix mbx requires atom attribute molecule"); + ngroup = group->count(igroup); if (ngroup == 0) error->all(FLERR, "[MBX] Fix mbx group has no atoms"); @@ -1193,7 +1197,7 @@ void FixMBX::mbx_init() double mbx_cut = mbx_impl->ptr_mbx->GetRealspaceCutoff(); double diff_sq = (mbx_cut - pair_mbx->cut_global) * (mbx_cut - pair_mbx->cut_global); - if (diff_sq > 1e-9) error->one(FLERR, "[MBX] cutoff not consistent with LAMMPS"); + if (diff_sq > MBX_CUTOFF_TOL) error->one(FLERR, "[MBX] cutoff not consistent with LAMMPS"); double mbx_2b_cut = mbx_impl->ptr_mbx->Get2bCutoff(); if (mbx_2b_cut > mbx_cut) error->one(FLERR, @@ -1266,20 +1270,13 @@ void FixMBX::mbx_init_local() mbx_num_atoms_local = 0; mbx_num_ext_local = 0; - for (int i = 0; i < nall; ++i) mol_local[i] = 0; - - // add all local+ghost monomers - for (int i = 0; i < nall; ++i) { + mol_local[i] = 0; if (mol_anchor[i]) mol_local[i] = 1; } // remove ghost monomers that are periodic images of local monomer // -- just an artifact for small systems and PBC - // -- should be able to remove this - - // Look for atoms that are local (0closest_image(x[i], x[j], ximage); - double dx = x[i][0] - ximage[0]; - double dy = x[i][1] - ximage[1]; - double dz = x[i][2] - ximage[2]; - double rsq = dx * dx + dy * dy + dz * dz; - if (rsq < 0.00001) mol_local[j] = 0; + if (atom->tag[i] == atom->tag[j]) { + mol_local[j] = 0; + } } } } @@ -1310,6 +1305,7 @@ void FixMBX::mbx_init_local() std::vector molec; + double ximage[3]; const double xlo = domain->boxlo[0]; const double ylo = domain->boxlo[1]; const double zlo = domain->boxlo[2]; @@ -1406,7 +1402,7 @@ void FixMBX::mbx_init_local() double mbx_cut = mbx_impl->ptr_mbx_local->GetRealspaceCutoff(); double diff_sq = (mbx_cut - pair_mbx->cut_global) * (mbx_cut - pair_mbx->cut_global); - if (diff_sq > 1e-9) error->one(FLERR, "[MBX] cutoff not consistent with LAMMPS"); + if (diff_sq > MBX_CUTOFF_TOL) error->one(FLERR, "[MBX] cutoff not consistent with LAMMPS"); double mbx_2b_cut = mbx_impl->ptr_mbx_local->Get2bCutoff(); if (mbx_2b_cut > mbx_cut) error->one(FLERR, From 6ec7eb96a0030a395717e6d28ed91d10f91c2a1d Mon Sep 17 00:00:00 2001 From: Aya Salama Date: Thu, 19 Feb 2026 08:47:36 -0500 Subject: [PATCH 065/139] change input format to auto --- .../tiny_nylon_auto/in.tiny_nylon.stabilized | 8 ++++---- src/molecule.cpp | 18 +++++++++++------- 2 files changed, 15 insertions(+), 11 deletions(-) diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized b/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized index 3b426edc948..24289ea0774 100644 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized @@ -31,10 +31,10 @@ read_data tiny_nylon.data & velocity all create 300.0 4928459 dist gaussian -molecule mol1 rxn1_stp1_unreacted.molecule_template auto angle auto dihedral auto improper -molecule mol2 rxn1_stp1_reacted.molecule_template auto angle auto dihedral auto improper -molecule mol3 rxn1_stp2_unreacted.molecule_template auto angle auto dihedral auto improper -molecule mol4 rxn1_stp2_reacted.molecule_template auto angle auto dihedral auto improper +molecule mol1 rxn1_stp1_unreacted.molecule_template auto aid +molecule mol2 rxn1_stp1_reacted.molecule_template auto aid +molecule mol3 rxn1_stp2_unreacted.molecule_template auto aid +molecule mol4 rxn1_stp2_reacted.molecule_template auto aid thermo 50 diff --git a/src/molecule.cpp b/src/molecule.cpp index 5f65dd3024f..a6b513f6cf5 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -149,13 +149,17 @@ void Molecule::command(int narg, char **arg, int &index) } else if (strcmp(arg[iarg], "auto") == 0) { if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "molecule auto", error); char *auto_arg = arg[iarg + 1]; - if (strcmp(auto_arg, "angle") == 0) - auto_angleflag = 1; - else if (strcmp(auto_arg, "dihedral") == 0) - auto_dihedralflag = 1; - else if (strcmp(auto_arg, "improper") == 0) - auto_improperflag = 1; - else error->all(FLERR, iarg + 1, "Illegal argument '{}' for molecule auto", auto_arg); + int i = 0; + while (auto_arg[i] != '\0') { + if (auto_arg[i] == 'a') + auto_angleflag = 1; + else if (auto_arg[i] == 'd') + auto_dihedralflag = 1; + else if (auto_arg[i] == 'i') + auto_improperflag = 1; + else error->all(FLERR, iarg + 1, "Illegal argument '{}' for molecule auto", auto_arg); + i++; + } iarg += 2; } else break; From a5b3f22a52f79a7bb66b81b757bf02fd80849d1b Mon Sep 17 00:00:00 2001 From: Aya Salama Date: Fri, 20 Feb 2026 15:56:33 -0500 Subject: [PATCH 066/139] docs --- doc/src/molecule.rst | 24 +++++++++++++++++++++++- 1 file changed, 23 insertions(+), 1 deletion(-) diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst index a42f1c26987..b1157192b6c 100644 --- a/doc/src/molecule.rst +++ b/doc/src/molecule.rst @@ -13,7 +13,7 @@ Syntax * ID = user-assigned name for the molecule template * file1,file2,... = names of files containing molecule descriptions * zero or more keyword/value pairs may be appended after each file -* keyword = *offset* or *toff* or *boff* or *aoff* or *doff* or *ioff* or *scale* or *check_labels* +* keyword = *offset* or *toff* or *boff* or *aoff* or *doff* or *ioff* or *scale* or *check_labels* or *auto* .. parsed-literal:: @@ -37,6 +37,8 @@ Syntax sfactor = scale factor to apply to the size, mass, and dipole of the molecule *check_labels* value = string string = string containing any of the following characters: 'b', 'a', 'd', or 'i' + *auto* value = string + string = string containing any of the following characters: 'a', 'd', or 'i' Examples """""""" @@ -49,6 +51,7 @@ Examples molecule CO2 co2.txt boff 3 aoff 2 molecule 1 mymol.txt offset 6 9 18 23 14 molecule objects file.1 scale 1.5 file.1 scale 2.0 file.2 scale 1.3 + molecule 1 mymol.txt auto ad Description """"""""""" @@ -163,6 +166,25 @@ complex and are described on the doc page for each improper style in the `, thus binary restart files need to be converted to data files first. +The *auto* keyword allows the molecule command to generate angle, +dihedral, and/or improper data by traversing the bond graph defined in the +*Bonds* section. The *auto* value is a single string that should contain +one or more of the characters 'a', 'd', and 'i', which correspond to angles, +dihedrals, and impropers, respectively. For example, the keyword/value pair +*auto adi* will generate angle, dihedral, and improper information, while +*auto di* will only generate information for dihedrals and impropers but not +for angles. +Angles are generated from all unique 1-2-3 paths through the bond graph. Dihedrals +are generated from all unique 1-2-3-4 paths through the bond graph. Impropers +are generated from all atoms bonded to 3 neighbors. +Types for auto-generated are inferred based on the atom types of the atoms involved, +following the same hyphen-delimited naming convention required by the check_labels keyword. +If a matching type cannot be found, LAMMPS will generate an error. + +.. note:: + + This command requires the *Special Bonds* data to be allocated. + ---------- Format of a native molecule file From d6577924ddda3ce047328c763539303295f926ce Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 21 Feb 2026 16:05:14 -0500 Subject: [PATCH 067/139] silence compiler warning --- src/MBX/fix_mbx.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_mbx.cpp index 1f416029ac1..5349a80a267 100644 --- a/src/MBX/fix_mbx.cpp +++ b/src/MBX/fix_mbx.cpp @@ -656,8 +656,8 @@ void FixMBX::mbx_fill_system_information_from_atom() } // Reset anchors - int * last_anchor = mol_anchor + nall; - std::fill(mol_anchor, last_anchor, 0); + int *last_anchor = mol_anchor + nall; + memset(mol_anchor, 0, sizeof(int)*nall); for (int i = 0; i < nall; ++i) { // Assign anchor TODO careful, not necessarily true From 8108c415f8b386b1eb221080b796a1302d3015be Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 21 Feb 2026 16:07:47 -0500 Subject: [PATCH 068/139] make compilation of MBX package with Linux-to-Windows cross-compiler work on Fedora --- cmake/Modules/Packages/MBX.cmake | 44 ++++++++++++++++++++++---------- cmake/patches/mbx-mingw.patch | 39 ++++++++++++++++++++++++++++ src/MBX/fix_mbx.cpp | 4 +++ src/MBX/pair_mbx.cpp | 4 +++ 4 files changed, 78 insertions(+), 13 deletions(-) create mode 100644 cmake/patches/mbx-mingw.patch diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index 94e78a7a744..04caeb1d99e 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -6,8 +6,8 @@ if(POLICY CMP0135) cmake_policy(SET CMP0135 OLD) endif() -if(CMAKE_SYSTEM_NAME STREQUAL "Windows") - message(FATAL_ERROR "Compiling the MBX package for Windows is currently not supported") +if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND (NOT CMAKE_CROSSCOMPILING)) + message(FATAL_ERROR "Compiling the MBX package natively for Windows is currently not supported") endif() # for supporting multiple concurrent mbx installations for debugging and testing @@ -65,17 +65,35 @@ if(DOWNLOAD_MBX) message(STATUS "MBX_CONFIG_FLAGS: ${MBX_CONFIG_FLAGS}") include(ExternalProject) - ExternalProject_Add(mbx_build - URL ${MBXLIB_URL} - URL_HASH MD5=${MBXLIB_MD5} - CONFIGURE_COMMAND /configure - --prefix= - ${MBX_CONFIG_FLAGS} - CXX=${MBX_CONFIG_CXX} - CC=${MBX_CONFIG_CC} - CPPFLAGS=-I${FFTW3_INCLUDE_DIRS} - BUILD_BYPRODUCTS ${MBX_BUILD_BYPRODUCTS} - ) + + # hacks to make Linux-to-Windows cross-compilation work + if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND (CMAKE_CROSSCOMPILING)) + ExternalProject_Add(mbx_build + URL ${MBXLIB_URL} + URL_HASH MD5=${MBXLIB_MD5} + BUILD_IN_SOURCE TRUE + PATCH_COMMAND patch -b -p0 < ${LAMMPS_DIR}/cmake/patches/mbx-mingw.patch + CONFIGURE_COMMAND mingw64-configure ${MBX_CONFIG_FLAGS} --prefix= + INSTALL_COMMAND make install prefix=-build includedir=/include bindir=/bin + datadir=/share exec_prefix=/ infodir=/share/info + libdir=/lib libexecdir=/libexec localstatedir=/var + mandir=/share/man sbindir=/sbin sharedstatedir=/com + sysconfdir=/etc DESTDIR= + BUILD_BYPRODUCTS ${MBX_BUILD_BYPRODUCTS} + ) + else() + ExternalProject_Add(mbx_build + URL ${MBXLIB_URL} + URL_HASH MD5=${MBXLIB_MD5} + CONFIGURE_COMMAND /configure + --prefix= + ${MBX_CONFIG_FLAGS} + CXX=${MBX_CONFIG_CXX} + CC=${MBX_CONFIG_CC} + CPPFLAGS=-I${FFTW3_INCLUDE_DIRS} + BUILD_BYPRODUCTS ${MBX_BUILD_BYPRODUCTS} + ) + endif() ExternalProject_get_property(mbx_build INSTALL_DIR) add_library(LAMMPS::MBX UNKNOWN IMPORTED) add_dependencies(LAMMPS::MBX mbx_build) diff --git a/cmake/patches/mbx-mingw.patch b/cmake/patches/mbx-mingw.patch new file mode 100644 index 00000000000..1bd5e7efcec --- /dev/null +++ b/cmake/patches/mbx-mingw.patch @@ -0,0 +1,39 @@ +--- src/potential/electrostatics/helpme.h.bak 2026-02-21 12:42:47.029674719 -0500 ++++ src/potential/electrostatics/helpme.h 2026-02-21 12:43:27.487790201 -0500 +@@ -3707,7 +3707,11 @@ + rPower_ = rPower; + algorithmType_ = algorithm; + splineOrder_ = splineOrder; ++#if defined(__MINGW64__) ++ cacheLineSizeInReals_ = static_cast(4096 / sizeof(Real)); ++#else + cacheLineSizeInReals_ = static_cast(sysconf(_SC_PAGESIZE) / sizeof(Real)); ++#endif + requestedNumberOfThreads_ = nThreads; + #ifdef _OPENMP + nThreads_ = nThreads ? nThreads : omp_get_max_threads(); +--- plugins/Makefile.in.bak 2026-02-21 12:53:30.903657498 -0500 ++++ plugins/Makefile.in 2026-02-03 17:54:02.000000000 -0500 +@@ -306,7 +306,7 @@ + top_build_prefix = @top_build_prefix@ + top_builddir = @top_builddir@ + top_srcdir = @top_srcdir@ +-SUBDIRS = i-pi ++SUBDIRS = # i-pi + ACLOCAL_AMFLAGS = -I m4 + all: all-recursive + +--- configure.bak 2026-02-21 15:24:57.672889417 -0500 ++++ configure 2026-02-21 15:27:44.051424341 -0500 +@@ -18108,7 +18108,10 @@ + + # Checks for library functions. + +- ++if echo ${CXX} | grep w64-mingw > /dev/null ++then ++ CPPFLAGS="${CPPFLAGS} -DM_PI=3.14159265358979323846" ++fi + + cat >confcache <<\_ACEOF + # This file is a shell script that caches the results of configure diff --git a/src/MBX/fix_mbx.cpp b/src/MBX/fix_mbx.cpp index 5349a80a267..99af52745f7 100644 --- a/src/MBX/fix_mbx.cpp +++ b/src/MBX/fix_mbx.cpp @@ -35,6 +35,10 @@ #include #include +#if !defined(M_PI) +#define M_PI 3.14159265358979323846 +#endif + #include "bblock/system.h" #define _MAX_SIZE_MOL_NAME 16 diff --git a/src/MBX/pair_mbx.cpp b/src/MBX/pair_mbx.cpp index 6470c42a911..b9525bfcc50 100644 --- a/src/MBX/pair_mbx.cpp +++ b/src/MBX/pair_mbx.cpp @@ -35,6 +35,10 @@ #include #include +#if !defined(M_PI) +#define M_PI 3.14159265358979323846 +#endif + #include "fix_mbx.h" #include "bblock/system.h" From e7573be6cd31508d5f97416b53b1b017825cf97a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 21 Feb 2026 17:29:19 -0500 Subject: [PATCH 069/139] adapt for building standalone plugin package for Windows --- cmake/Modules/Packages/MBX.cmake | 2 +- examples/PACKAGES/mbx/plugin/CMakeLists.txt | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake index 04caeb1d99e..5fdecff7b76 100644 --- a/cmake/Modules/Packages/MBX.cmake +++ b/cmake/Modules/Packages/MBX.cmake @@ -72,7 +72,7 @@ if(DOWNLOAD_MBX) URL ${MBXLIB_URL} URL_HASH MD5=${MBXLIB_MD5} BUILD_IN_SOURCE TRUE - PATCH_COMMAND patch -b -p0 < ${LAMMPS_DIR}/cmake/patches/mbx-mingw.patch + PATCH_COMMAND patch -b -p0 < ${LAMMPS_SOURCE_DIR}/../cmake/patches/mbx-mingw.patch CONFIGURE_COMMAND mingw64-configure ${MBX_CONFIG_FLAGS} --prefix= INSTALL_COMMAND make install prefix=-build includedir=/include bindir=/bin datadir=/share exec_prefix=/ infodir=/share/info diff --git a/examples/PACKAGES/mbx/plugin/CMakeLists.txt b/examples/PACKAGES/mbx/plugin/CMakeLists.txt index ebc4bdd1249..658cc89775d 100644 --- a/examples/PACKAGES/mbx/plugin/CMakeLists.txt +++ b/examples/PACKAGES/mbx/plugin/CMakeLists.txt @@ -42,17 +42,17 @@ elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows") if(BUILD_MPI) if(USE_MSMPI) add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MSMPI mbxplugin.nsis - DEPENDS mbxplugin mbx_copy lammps.ico lammps-text-logo-wide.bmp mbxplugin.nsis + DEPENDS mbxplugin lammps.ico lammps-text-logo-wide.bmp mbxplugin.nsis BYPRODUCTS LAMMPS-MBX-plugin-${LAMMPS_VERSION}-MSMPI.exe) else() add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MPI mbxplugin.nsis - DEPENDS mbxplugin mbx_copy lammps.ico lammps-text-logo-wide.bmp mbxplugin.nsis + DEPENDS mbxplugin lammps.ico lammps-text-logo-wide.bmp mbxplugin.nsis BYPRODUCTS LAMMPS-MBX-plugin-${LAMMPS_VERSION}-MPI.exe) endif() else() add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION} mbxplugin.nsis COMMAND ${CMAKE_COMMAND} -E echo ${PWD} - DEPENDS mbxplugin mbx_copy lammps.ico lammps-text-logo-wide.bmp mbxplugin.nsis + DEPENDS mbxplugin lammps.ico lammps-text-logo-wide.bmp mbxplugin.nsis BYPRODUCTS LAMMPS-MBX-plugin-${LAMMPS_VERSION}.exe) endif() endif() From 8c9722ca0b9595981ac94e079b8fc67026171db6 Mon Sep 17 00:00:00 2001 From: Aya Salama Date: Mon, 23 Feb 2026 01:57:25 -0500 Subject: [PATCH 070/139] update improper central atom calculation update improper calculation update improper calculation --- .../tiny_epoxy_auto/in.tiny_epoxy.stabilized | 12 +- .../log.10Dec2025.tiny_epoxy.stabilized.g++.1 | 290 ----------- .../log.10Dec2025.tiny_epoxy.stabilized.g++.4 | 290 ----------- .../in.tiny_nylon.unstabilized | 8 +- .../log.10Dec2025.tiny_nylon.stabilized.g++.1 | 449 ------------------ .../log.10Dec2025.tiny_nylon.stabilized.g++.4 | 449 ------------------ ...ylon.stabilized_variable_probability.g++.1 | 274 ----------- ...ylon.stabilized_variable_probability.g++.4 | 274 ----------- ...og.10Dec2025.tiny_nylon.unstabilized.g++.1 | 265 ----------- ...og.10Dec2025.tiny_nylon.unstabilized.g++.4 | 265 ----------- src/label_map.cpp | 2 +- src/molecule.cpp | 33 +- 12 files changed, 35 insertions(+), 2576 deletions(-) delete mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/log.10Dec2025.tiny_epoxy.stabilized.g++.1 delete mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/log.10Dec2025.tiny_epoxy.stabilized.g++.4 delete mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized.g++.1 delete mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized.g++.4 delete mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized_variable_probability.g++.1 delete mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized_variable_probability.g++.4 delete mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.unstabilized.g++.1 delete mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.unstabilized.g++.4 diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/in.tiny_epoxy.stabilized b/examples/PACKAGES/reaction/tiny_epoxy_auto/in.tiny_epoxy.stabilized index c6647c3cf5f..94616e17619 100644 --- a/examples/PACKAGES/reaction/tiny_epoxy_auto/in.tiny_epoxy.stabilized +++ b/examples/PACKAGES/reaction/tiny_epoxy_auto/in.tiny_epoxy.stabilized @@ -25,12 +25,12 @@ read_data tiny_epoxy.data & velocity all create 300.0 4928459 dist gaussian -molecule mol1 rxn1_stp1_pre.molecule_template auto angle auto dihedral auto improper -molecule mol2 rxn1_stp1_post.molecule_template auto angle auto dihedral auto improper -molecule mol3 rxn1_stp2_post.molecule_template auto angle auto dihedral auto improper -molecule mol4 rxn2_stp1_pre.molecule_template auto angle auto dihedral auto improper -molecule mol5 rxn2_stp1_post.molecule_template auto angle auto dihedral auto improper -molecule mol6 rxn2_stp2_post.molecule_template auto angle auto dihedral auto improper +molecule mol1 rxn1_stp1_pre.molecule_template auto adi +molecule mol2 rxn1_stp1_post.molecule_template auto adi +molecule mol3 rxn1_stp2_post.molecule_template auto adi +molecule mol4 rxn2_stp1_pre.molecule_template auto adi +molecule mol5 rxn2_stp1_post.molecule_template auto adi +molecule mol6 rxn2_stp2_post.molecule_template auto adi thermo 50 diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/log.10Dec2025.tiny_epoxy.stabilized.g++.1 b/examples/PACKAGES/reaction/tiny_epoxy_auto/log.10Dec2025.tiny_epoxy.stabilized.g++.1 deleted file mode 100644 index bbfe797f019..00000000000 --- a/examples/PACKAGES/reaction/tiny_epoxy_auto/log.10Dec2025.tiny_epoxy.stabilized.g++.1 +++ /dev/null @@ -1,290 +0,0 @@ -LAMMPS (10 Dec 2025 - Development - patch_10Dec2025-120-ga51f9ba0e7-modified) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. - using 1 OpenMP thread(s) per MPI task -# two molecules DGEBA (diepoxy) and one DETA (linker) -# two crosslinking reactions - -units real - -boundary p p p - -atom_style full - -pair_style lj/class2 8 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -special_bonds lj/coul 0 0 1 -pair_modify tail yes mix sixthpower - -read_data tiny_epoxy.data extra/special/per/atom 25 -Reading data file ... - orthogonal box = (10 -10 -15) to (30 20 10) - 1 by 1 by 1 MPI processor grid - reading atom labelmap ... - reading bond labelmap ... - reading angle labelmap ... - reading dihedral labelmap ... - reading improper labelmap ... - reading atoms ... - 118 atoms - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 18 = max dihedrals/atom - scanning impropers ... - 4 = max impropers/atom - orthogonal box = (10 -10 -15) to (30 20 10) - 1 by 1 by 1 MPI processor grid - reading bonds ... - 123 bonds - reading angles ... - 221 angles - reading dihedrals ... - 302 dihedrals - reading impropers ... - 115 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 1 - special bond factors coul: 0 0 1 - 4 = max # of 1-2 neighbors - 10 = max # of 1-3 neighbors - 39 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.014 seconds - -velocity all create 300.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_pre.molecule_template -Read molecule template mol1: -rxn1_stp1_pre - 1 molecules - 0 fragments - 0 bodies - 31 atoms with max type 10 - 30 bonds with max type 15 - 53 angles with max type 29 - 66 dihedrals with max type 39 - 3 impropers with max type 5 -molecule mol2 rxn1_stp1_post.molecule_template -Read molecule template mol2: -rxn1_stp1_post - 1 molecules - 0 fragments - 0 bodies - 31 atoms with max type 10 - 30 bonds with max type 17 - 55 angles with max type 36 - 75 dihedrals with max type 51 - 2 impropers with max type 5 -molecule mol3 rxn1_stp2_post.molecule_template -Read molecule template mol3: -rxn1_stp2_post - 1 molecules - 0 fragments - 0 bodies - 31 atoms with max type 11 - 30 bonds with max type 18 - 53 angles with max type 37 - 72 dihedrals with max type 53 - 3 impropers with max type 5 -molecule mol4 rxn2_stp1_pre.molecule_template -Read molecule template mol4: -rxn2_stp1_pre - 1 molecules - 0 fragments - 0 bodies - 42 atoms with max type 11 - 41 bonds with max type 18 - 73 angles with max type 41 - 96 dihedrals with max type 54 - 3 impropers with max type 5 -molecule mol5 rxn2_stp1_post.molecule_template -Read molecule template mol5: -rxn2_stp1_post - 1 molecules - 0 fragments - 0 bodies - 42 atoms with max type 11 - 41 bonds with max type 18 - 75 angles with max type 37 - 108 dihedrals with max type 53 - 2 impropers with max type 5 -molecule mol6 rxn2_stp2_post.molecule_template -Read molecule template mol6: -rxn2_stp2_post - 1 molecules - 0 fragments - 0 bodies - 42 atoms with max type 11 - 41 bonds with max type 19 - 73 angles with max type 50 - 102 dihedrals with max type 66 - 3 impropers with max type 22 - -thermo 50 - -# dump 1 all xyz 1 test_vis.xyz -# dump_modify 1 types labels - -fix rxns all bond/react stabilization yes statted_grp .03 react rxn1_stp1 all 1 0.0 5 mol1 mol2 rxn1_stp1.map react rxn1_stp2 all 1 0.0 5 mol2 mol3 rxn1_stp2.map react rxn2_stp1 all 1 0.0 5 mol4 mol5 rxn2_stp1.map react rxn2_stp2 all 1 0.0 5 mol5 mol6 rxn2_stp2.map -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp_REACT defined - - -fix 1 statted_grp_REACT nvt temp 300 300 100 - -thermo_style custom step temp f_rxns[*] -thermo_modify colname auto - -run 2000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 - -@Article{Gissinger24, - author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, - title = {Type Label Framework for Bonded Force Fields in LAMMPS}, - journal = {J. Phys. Chem. B}, - year = 2024, - volume = 128, - number = 13, - pages = {3282--3297} -} - -- fix bond/react: https://reacter.org, https://doi.org/10.1016/j.polymer.2017.09.038, https://doi.org/10.1021/acs.macromol.0c02012, https://doi.org/10.1016/j.cpc.2024.109287 - -@Article{Gissinger17, - author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, - title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, - journal = {Polymer}, - year = 2017, - volume = 128, - pages = {211--217} -} - -@Article{Gissinger20, - author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, - title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, - journal = {Macromolecules}, - year = 2020, - volume = 53, - number = 22, - pages = {9953--9961} -} - -@Article{Gissinger24, - author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, - title = {Molecular Modeling of Reactive Systems with REACTER}, - journal = {Computer Physics Communications}, - year = 2024, - volume = 304, - number = 109287 -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10 - ghost atom cutoff = 10 - binsize = 5, bins = 4 6 5 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 17.76 | 17.76 | 17.76 Mbytes - Step Temp f_rxns:rxn1_stp1 f_rxns:rxn1_stp2 f_rxns:rxn2_stp1 f_rxns:rxn2_stp2 - 0 300 0 0 0 0 - 50 366.13708 1 0 0 0 - 100 460.17785 1 1 0 0 - 150 563.11 1 1 1 0 - 200 536.77304 1 1 1 1 - 250 498.03818 1 1 1 1 - 300 469.58111 1 1 1 1 - 350 446.76277 1 1 1 1 - 400 392.54153 1 1 1 1 - 450 329.04862 1 1 1 1 - 500 308.39632 1 1 1 1 - 550 311.01907 1 1 1 1 - 600 237.06325 1 1 1 1 - 650 266.39114 1 1 1 1 - 700 255.5141 1 1 1 1 - 750 265.68996 1 1 1 1 - 800 307.68909 1 1 1 1 - 850 288.9997 1 1 1 1 - 900 324.83272 1 1 1 1 - 950 329.62814 1 1 1 1 - 1000 292.72795 1 1 1 1 - 1050 288.99752 1 1 1 1 - 1100 309.17769 1 1 1 1 - 1150 334.54694 1 1 1 1 - 1200 291.39185 1 1 1 1 - 1250 285.41824 1 1 1 1 - 1300 278.1858 1 1 1 1 - 1350 290.69319 1 1 1 1 - 1400 281.81528 1 1 1 1 - 1450 303.36654 1 1 1 1 - 1500 314.34697 1 1 1 1 - 1550 336.77168 1 1 1 1 - 1600 305.39633 1 1 1 1 - 1650 301.20971 1 1 1 1 - 1700 300.67406 1 1 1 1 - 1750 285.00769 1 1 1 1 - 1800 282.98569 1 1 1 1 - 1850 299.07079 1 1 1 1 - 1900 279.35446 1 1 1 1 - 1950 305.10467 1 1 1 1 - 2000 336.72556 1 1 1 1 -Loop time of 0.497059 on 1 procs for 2000 steps with 118 atoms - -Performance: 347.645 ns/day, 0.069 hours/ns, 4023.666 timesteps/s, 474.793 katom-step/s -94.3% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.057538 | 0.057538 | 0.057538 | 0.0 | 11.58 -Bond | 0.31271 | 0.31271 | 0.31271 | 0.0 | 62.91 -Neigh | 0.0082429 | 0.0082429 | 0.0082429 | 0.0 | 1.66 -Comm | 0.0093989 | 0.0093989 | 0.0093989 | 0.0 | 1.89 -Output | 0.00036701 | 0.00036701 | 0.00036701 | 0.0 | 0.07 -Modify | 0.098138 | 0.098138 | 0.098138 | 0.0 | 19.74 -Other | | 0.01066 | | | 2.14 - -Nlocal: 118 ave 118 max 118 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 422 ave 422 max 422 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3926 ave 3926 max 3926 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3926 -Ave neighs/atom = 33.271186 -Ave special neighs/atom = 7.4576271 -Neighbor list builds = 67 -Dangerous builds = 0 - -# write_restart restart_longrun -# write_data restart_longrun.data nofix -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/log.10Dec2025.tiny_epoxy.stabilized.g++.4 b/examples/PACKAGES/reaction/tiny_epoxy_auto/log.10Dec2025.tiny_epoxy.stabilized.g++.4 deleted file mode 100644 index 6865c654731..00000000000 --- a/examples/PACKAGES/reaction/tiny_epoxy_auto/log.10Dec2025.tiny_epoxy.stabilized.g++.4 +++ /dev/null @@ -1,290 +0,0 @@ -LAMMPS (10 Dec 2025 - Development - patch_10Dec2025-120-ga51f9ba0e7-modified) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. - using 1 OpenMP thread(s) per MPI task -# two molecules DGEBA (diepoxy) and one DETA (linker) -# two crosslinking reactions - -units real - -boundary p p p - -atom_style full - -pair_style lj/class2 8 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -special_bonds lj/coul 0 0 1 -pair_modify tail yes mix sixthpower - -read_data tiny_epoxy.data extra/special/per/atom 25 -Reading data file ... - orthogonal box = (10 -10 -15) to (30 20 10) - 1 by 2 by 2 MPI processor grid - reading atom labelmap ... - reading bond labelmap ... - reading angle labelmap ... - reading dihedral labelmap ... - reading improper labelmap ... - reading atoms ... - 118 atoms - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 18 = max dihedrals/atom - scanning impropers ... - 4 = max impropers/atom - orthogonal box = (10 -10 -15) to (30 20 10) - 1 by 2 by 2 MPI processor grid - reading bonds ... - 123 bonds - reading angles ... - 221 angles - reading dihedrals ... - 302 dihedrals - reading impropers ... - 115 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 1 - special bond factors coul: 0 0 1 - 4 = max # of 1-2 neighbors - 10 = max # of 1-3 neighbors - 39 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.011 seconds - -velocity all create 300.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_pre.molecule_template -Read molecule template mol1: -rxn1_stp1_pre - 1 molecules - 0 fragments - 0 bodies - 31 atoms with max type 10 - 30 bonds with max type 15 - 53 angles with max type 29 - 66 dihedrals with max type 39 - 3 impropers with max type 5 -molecule mol2 rxn1_stp1_post.molecule_template -Read molecule template mol2: -rxn1_stp1_post - 1 molecules - 0 fragments - 0 bodies - 31 atoms with max type 10 - 30 bonds with max type 17 - 55 angles with max type 36 - 75 dihedrals with max type 51 - 2 impropers with max type 5 -molecule mol3 rxn1_stp2_post.molecule_template -Read molecule template mol3: -rxn1_stp2_post - 1 molecules - 0 fragments - 0 bodies - 31 atoms with max type 11 - 30 bonds with max type 18 - 53 angles with max type 37 - 72 dihedrals with max type 53 - 3 impropers with max type 5 -molecule mol4 rxn2_stp1_pre.molecule_template -Read molecule template mol4: -rxn2_stp1_pre - 1 molecules - 0 fragments - 0 bodies - 42 atoms with max type 11 - 41 bonds with max type 18 - 73 angles with max type 41 - 96 dihedrals with max type 54 - 3 impropers with max type 5 -molecule mol5 rxn2_stp1_post.molecule_template -Read molecule template mol5: -rxn2_stp1_post - 1 molecules - 0 fragments - 0 bodies - 42 atoms with max type 11 - 41 bonds with max type 18 - 75 angles with max type 37 - 108 dihedrals with max type 53 - 2 impropers with max type 5 -molecule mol6 rxn2_stp2_post.molecule_template -Read molecule template mol6: -rxn2_stp2_post - 1 molecules - 0 fragments - 0 bodies - 42 atoms with max type 11 - 41 bonds with max type 19 - 73 angles with max type 50 - 102 dihedrals with max type 66 - 3 impropers with max type 22 - -thermo 50 - -# dump 1 all xyz 1 test_vis.xyz -# dump_modify 1 types labels - -fix rxns all bond/react stabilization yes statted_grp .03 react rxn1_stp1 all 1 0.0 5 mol1 mol2 rxn1_stp1.map react rxn1_stp2 all 1 0.0 5 mol2 mol3 rxn1_stp2.map react rxn2_stp1 all 1 0.0 5 mol4 mol5 rxn2_stp1.map react rxn2_stp2 all 1 0.0 5 mol5 mol6 rxn2_stp2.map -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp_REACT defined - - -fix 1 statted_grp_REACT nvt temp 300 300 100 - -thermo_style custom step temp f_rxns[*] -thermo_modify colname auto - -run 2000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 - -@Article{Gissinger24, - author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, - title = {Type Label Framework for Bonded Force Fields in LAMMPS}, - journal = {J. Phys. Chem. B}, - year = 2024, - volume = 128, - number = 13, - pages = {3282--3297} -} - -- fix bond/react: https://reacter.org, https://doi.org/10.1016/j.polymer.2017.09.038, https://doi.org/10.1021/acs.macromol.0c02012, https://doi.org/10.1016/j.cpc.2024.109287 - -@Article{Gissinger17, - author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, - title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, - journal = {Polymer}, - year = 2017, - volume = 128, - pages = {211--217} -} - -@Article{Gissinger20, - author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, - title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, - journal = {Macromolecules}, - year = 2020, - volume = 53, - number = 22, - pages = {9953--9961} -} - -@Article{Gissinger24, - author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, - title = {Molecular Modeling of Reactive Systems with REACTER}, - journal = {Computer Physics Communications}, - year = 2024, - volume = 304, - number = 109287 -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10 - ghost atom cutoff = 10 - binsize = 5, bins = 4 6 5 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 17.75 | 17.75 | 17.76 Mbytes - Step Temp f_rxns:rxn1_stp1 f_rxns:rxn1_stp2 f_rxns:rxn2_stp1 f_rxns:rxn2_stp2 - 0 300 0 0 0 0 - 50 366.13708 1 0 0 0 - 100 460.17785 1 1 0 0 - 150 563.11 1 1 1 0 - 200 536.77304 1 1 1 1 - 250 498.03818 1 1 1 1 - 300 469.58111 1 1 1 1 - 350 446.76277 1 1 1 1 - 400 392.54153 1 1 1 1 - 450 329.04862 1 1 1 1 - 500 308.39632 1 1 1 1 - 550 311.01907 1 1 1 1 - 600 237.06325 1 1 1 1 - 650 266.39114 1 1 1 1 - 700 255.5141 1 1 1 1 - 750 265.68996 1 1 1 1 - 800 307.68909 1 1 1 1 - 850 288.9997 1 1 1 1 - 900 324.83272 1 1 1 1 - 950 329.62814 1 1 1 1 - 1000 292.72795 1 1 1 1 - 1050 288.99752 1 1 1 1 - 1100 309.17769 1 1 1 1 - 1150 334.54694 1 1 1 1 - 1200 291.39185 1 1 1 1 - 1250 285.41824 1 1 1 1 - 1300 278.1858 1 1 1 1 - 1350 290.69319 1 1 1 1 - 1400 281.81528 1 1 1 1 - 1450 303.36654 1 1 1 1 - 1500 314.34697 1 1 1 1 - 1550 336.77168 1 1 1 1 - 1600 305.39633 1 1 1 1 - 1650 301.20971 1 1 1 1 - 1700 300.67406 1 1 1 1 - 1750 285.00769 1 1 1 1 - 1800 282.98569 1 1 1 1 - 1850 299.07079 1 1 1 1 - 1900 279.35446 1 1 1 1 - 1950 305.10467 1 1 1 1 - 2000 336.72556 1 1 1 1 -Loop time of 0.28779 on 4 procs for 2000 steps with 118 atoms - -Performance: 600.438 ns/day, 0.040 hours/ns, 6949.513 timesteps/s, 820.043 katom-step/s -90.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.014084 | 0.016131 | 0.020212 | 1.9 | 5.61 -Bond | 0.045223 | 0.0806 | 0.098069 | 7.4 | 28.01 -Neigh | 0.0030071 | 0.0030289 | 0.0030489 | 0.0 | 1.05 -Comm | 0.022562 | 0.040911 | 0.078218 | 11.0 | 14.22 -Output | 0.00029892 | 0.00035167 | 0.00050991 | 0.0 | 0.12 -Modify | 0.13496 | 0.13504 | 0.1352 | 0.0 | 46.92 -Other | | 0.01173 | | | 4.08 - -Nlocal: 29.5 ave 43 max 10 min -Histogram: 1 0 0 0 0 0 1 1 0 1 -Nghost: 343 ave 378 max 308 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 981.5 ave 1430 max 539 min -Histogram: 1 0 1 0 0 0 0 1 0 1 - -Total # of neighbors = 3926 -Ave neighs/atom = 33.271186 -Ave special neighs/atom = 7.4576271 -Neighbor list builds = 67 -Dangerous builds = 0 - -# write_restart restart_longrun -# write_data restart_longrun.data nofix -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.unstabilized b/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.unstabilized index a460e0bd9f4..eda3a484db3 100644 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.unstabilized +++ b/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.unstabilized @@ -32,10 +32,10 @@ read_data tiny_nylon.data & velocity all create 300.0 4928459 dist gaussian -molecule mol1 rxn1_stp1_unreacted.molecule_template -molecule mol2 rxn1_stp1_reacted.molecule_template -molecule mol3 rxn1_stp2_unreacted.molecule_template -molecule mol4 rxn1_stp2_reacted.molecule_template +molecule mol1 rxn1_stp1_unreacted.molecule_template auto adi +molecule mol2 rxn1_stp1_reacted.molecule_template auto adi +molecule mol3 rxn1_stp2_unreacted.molecule_template auto adi +molecule mol4 rxn1_stp2_reacted.molecule_template auto adi thermo 50 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized.g++.1 b/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized.g++.1 deleted file mode 100644 index 84697fc01d9..00000000000 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized.g++.1 +++ /dev/null @@ -1,449 +0,0 @@ -LAMMPS (10 Dec 2025 - Development - patch_10Dec2025-120-ga51f9ba0e7-modified) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. - using 1 OpenMP thread(s) per MPI task -# two monomer nylon example -# reaction produces a condensed water molecule - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -special_bonds lj/coul 0 0 1 -pair_modify tail yes mix sixthpower - -read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 -Reading data file ... - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 1 by 1 MPI processor grid - reading atom labelmap ... - reading bond labelmap ... - reading angle labelmap ... - reading dihedral labelmap ... - reading improper labelmap ... - reading atoms ... - 44 atoms - reading velocities ... - 44 velocities - scanning bonds ... - 9 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 29 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 1 by 1 MPI processor grid - reading bonds ... - 42 bonds - reading angles ... - 74 angles - reading dihedrals ... - 100 dihedrals - reading impropers ... - 16 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 1 - special bond factors coul: 0 0 1 - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 35 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.013 seconds - -velocity all create 300.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.molecule_template -Read molecule template mol1: -this is a molecule template for: initial nylon crosslink, pre-reacting - 1 molecules - 0 fragments - 0 bodies - 18 atoms with max type 8 - 16 bonds with max type 8 - 25 angles with max type 25 - 23 dihedrals with max type 33 - 2 impropers with max type 3 -molecule mol2 rxn1_stp1_reacted.molecule_template -Read molecule template mol2: -this is a molecule template for: initial nylon crosslink, post-reacting - 1 molecules - 0 fragments - 0 bodies - 18 atoms with max type 9 - 17 bonds with max type 11 - 31 angles with max type 24 - 39 dihedrals with max type 30 - 0 impropers with max type 0 -molecule mol3 rxn1_stp2_unreacted.molecule_template -Read molecule template mol3: -this is a molecule template for: water condensation, pre-reacting - 1 molecules - 0 fragments - 0 bodies - 15 atoms with max type 9 - 14 bonds with max type 11 - 25 angles with max type 24 - 30 dihedrals with max type 30 - 0 impropers with max type 0 -molecule mol4 rxn1_stp2_reacted.molecule_template -Read molecule template mol4: -this is a molecule template for: water condensation, post-reacting - 1 molecules - 0 fragments - 0 bodies - 15 atoms with max type 11 - 13 bonds with max type 13 - 19 angles with max type 26 - 16 dihedrals with max type 29 - 2 impropers with max type 5 - -thermo 50 - -# dump 1 all xyz 1 test_vis.xyz -# dump_modify 1 types labels - -fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes -WARNING: Fix bond/react: Atom affected by reaction rxn1 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) -WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp_REACT defined - -fix 1 statted_grp_REACT nvt temp 300 300 100 - -# optionally, you can customize behavior of reacting atoms, -# by using the internally-created 'bond_react_MASTER_group', like so: -fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 - -thermo_style custom step temp press density f_myrxns[*] -thermo_modify colname auto - -# restart 100 restart1 restart2 - -run 10000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 - -@Article{Gissinger24, - author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, - title = {Type Label Framework for Bonded Force Fields in LAMMPS}, - journal = {J. Phys. Chem. B}, - year = 2024, - volume = 128, - number = 13, - pages = {3282--3297} -} - -- fix bond/react: https://reacter.org, https://doi.org/10.1016/j.polymer.2017.09.038, https://doi.org/10.1021/acs.macromol.0c02012, https://doi.org/10.1016/j.cpc.2024.109287 - -@Article{Gissinger17, - author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, - title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, - journal = {Polymer}, - year = 2017, - volume = 128, - pages = {211--217} -} - -@Article{Gissinger20, - author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, - title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, - journal = {Macromolecules}, - year = 2020, - volume = 53, - number = 22, - pages = {9953--9961} -} - -@Article{Gissinger24, - author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, - title = {Molecular Modeling of Reactive Systems with REACTER}, - journal = {Computer Physics Communications}, - year = 2024, - volume = 304, - number = 109287 -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -PPPM initialization ... - using 12-bit tables for long-range coulomb - G vector (1/distance) = 0.23408048 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.018627396 - estimated relative force accuracy = 5.6095851e-05 - using double precision KISS FFT - 3d grid and FFT values/proc = 8000 3375 -Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 10 10 10 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 34 | 34 | 34 Mbytes - Step Temp Press Density f_myrxns:rxn1 f_myrxns:rxn2 - 0 300 357.25587 0.0034851739 0 0 - 50 323.13357 -36.901145 0.0034851739 1 0 - 100 303.51 11.102115 0.0034851739 1 1 - 150 332.31667 -25.20854 0.0034851739 1 1 - 200 278.87792 25.724788 0.0034851739 1 1 - 250 306.00815 -9.2221074 0.0034851739 1 1 - 300 254.72154 -5.7953243 0.0034851739 1 1 - 350 267.62849 23.758906 0.0034851739 1 1 - 400 320.81812 3.3741667 0.0034851739 1 1 - 450 376.12912 -10.240072 0.0034851739 1 1 - 500 409.47719 17.579329 0.0034851739 1 1 - 550 251.53858 -1.8557267 0.0034851739 1 1 - 600 237.09927 19.34288 0.0034851739 1 1 - 650 325.85267 12.350177 0.0034851739 1 1 - 700 281.35713 2.4348132 0.0034851739 1 1 - 750 348.96295 10.699428 0.0034851739 1 1 - 800 285.14402 -34.310532 0.0034851739 1 1 - 850 272.05347 -29.232748 0.0034851739 1 1 - 900 233.75445 25.081058 0.0034851739 1 1 - 950 270.83374 36.530225 0.0034851739 1 1 - 1000 226.39852 -25.096611 0.0034851739 1 1 - 1050 252.97685 -38.37156 0.0034851739 1 1 - 1100 298.67428 53.002074 0.0034851739 1 1 - 1150 291.35413 -0.58731897 0.0034851739 1 1 - 1200 338.55035 -12.606111 0.0034851739 1 1 - 1250 273.47404 2.607543 0.0034851739 1 1 - 1300 238.32578 103.89008 0.0034851739 1 1 - 1350 289.72019 35.589762 0.0034851739 1 1 - 1400 308.55022 -14.264782 0.0034851739 1 1 - 1450 335.61808 -4.3227051 0.0034851739 1 1 - 1500 322.5053 17.455704 0.0034851739 1 1 - 1550 394.29493 9.2107081 0.0034851739 1 1 - 1600 381.1899 17.682818 0.0034851739 1 1 - 1650 335.99677 -48.364172 0.0034851739 1 1 - 1700 303.84175 -45.864487 0.0034851739 1 1 - 1750 320.31942 -11.504271 0.0034851739 1 1 - 1800 294.21365 -26.343709 0.0034851739 1 1 - 1850 279.81064 6.0658344 0.0034851739 1 1 - 1900 303.71918 -49.271788 0.0034851739 1 1 - 1950 291.23621 5.1869409 0.0034851739 1 1 - 2000 233.32832 2.109592 0.0034851739 1 1 - 2050 341.6919 48.003744 0.0034851739 1 1 - 2100 349.44789 -42.906017 0.0034851739 1 1 - 2150 329.88667 -4.1766291 0.0034851739 1 1 - 2200 337.70336 56.336888 0.0034851739 1 1 - 2250 318.31319 -12.164076 0.0034851739 1 1 - 2300 298.29507 -6.4401592 0.0034851739 1 1 - 2350 304.95999 16.417381 0.0034851739 1 1 - 2400 290.62449 3.8105734 0.0034851739 1 1 - 2450 346.62602 51.604346 0.0034851739 1 1 - 2500 259.10879 14.228307 0.0034851739 1 1 - 2550 335.33894 -16.037611 0.0034851739 1 1 - 2600 299.89407 -9.8662594 0.0034851739 1 1 - 2650 348.15539 -8.1996299 0.0034851739 1 1 - 2700 343.85656 -72.012595 0.0034851739 1 1 - 2750 378.24423 -7.2314213 0.0034851739 1 1 - 2800 329.78551 72.122685 0.0034851739 1 1 - 2850 336.43123 -26.141529 0.0034851739 1 1 - 2900 290.77205 21.589584 0.0034851739 1 1 - 2950 286.07747 31.455029 0.0034851739 1 1 - 3000 274.54408 18.865778 0.0034851739 1 1 - 3050 237.71503 21.195126 0.0034851739 1 1 - 3100 300.19233 46.381452 0.0034851739 1 1 - 3150 310.662 -48.41422 0.0034851739 1 1 - 3200 356.68406 3.4820791 0.0034851739 1 1 - 3250 345.18655 -14.929512 0.0034851739 1 1 - 3300 303.81384 -106.62742 0.0034851739 1 1 - 3350 363.1079 53.537967 0.0034851739 1 1 - 3400 344.77548 -0.32949356 0.0034851739 1 1 - 3450 285.60132 16.994506 0.0034851739 1 1 - 3500 292.34164 27.878366 0.0034851739 1 1 - 3550 313.51585 -65.418373 0.0034851739 1 1 - 3600 299.37996 7.1201351 0.0034851739 1 1 - 3650 293.80815 25.383956 0.0034851739 1 1 - 3700 318.55512 -31.086255 0.0034851739 1 1 - 3750 338.01158 4.3233345 0.0034851739 1 1 - 3800 335.62457 -21.672062 0.0034851739 1 1 - 3850 373.55792 -18.344518 0.0034851739 1 1 - 3900 299.00966 -52.411817 0.0034851739 1 1 - 3950 348.18017 16.762978 0.0034851739 1 1 - 4000 302.36814 20.412765 0.0034851739 1 1 - 4050 304.31703 -18.932636 0.0034851739 1 1 - 4100 322.3382 -12.205649 0.0034851739 1 1 - 4150 262.29776 -46.258119 0.0034851739 1 1 - 4200 265.29241 -15.879948 0.0034851739 1 1 - 4250 337.64589 -29.097853 0.0034851739 1 1 - 4300 394.67042 5.3180839 0.0034851739 1 1 - 4350 288.70522 -2.7038433 0.0034851739 1 1 - 4400 349.62275 55.384045 0.0034851739 1 1 - 4450 350.05246 -20.531148 0.0034851739 1 1 - 4500 263.12901 39.99287 0.0034851739 1 1 - 4550 245.82317 -11.107772 0.0034851739 1 1 - 4600 215.28781 -13.078366 0.0034851739 1 1 - 4650 213.62697 18.061273 0.0034851739 1 1 - 4700 283.00551 9.1457527 0.0034851739 1 1 - 4750 322.2234 -5.6773995 0.0034851739 1 1 - 4800 321.01027 24.636298 0.0034851739 1 1 - 4850 308.37924 8.0190603 0.0034851739 1 1 - 4900 313.29993 -21.926107 0.0034851739 1 1 - 4950 318.79709 -38.641178 0.0034851739 1 1 - 5000 332.5323 -10.994049 0.0034851739 1 1 - 5050 263.77853 -19.155804 0.0034851739 1 1 - 5100 249.43481 14.049613 0.0034851739 1 1 - 5150 272.43126 2.1161776 0.0034851739 1 1 - 5200 287.20643 14.651374 0.0034851739 1 1 - 5250 227.2215 14.436162 0.0034851739 1 1 - 5300 220.70331 -12.059096 0.0034851739 1 1 - 5350 294.48483 -13.056616 0.0034851739 1 1 - 5400 301.111 -13.25331 0.0034851739 1 1 - 5450 286.4577 7.6904099 0.0034851739 1 1 - 5500 307.72688 -32.456764 0.0034851739 1 1 - 5550 284.13917 -27.497649 0.0034851739 1 1 - 5600 270.02975 -16.954712 0.0034851739 1 1 - 5650 313.97465 -1.1028839 0.0034851739 1 1 - 5700 286.18167 14.125288 0.0034851739 1 1 - 5750 269.14352 27.19375 0.0034851739 1 1 - 5800 235.50295 12.547718 0.0034851739 1 1 - 5850 218.68087 48.894385 0.0034851739 1 1 - 5900 299.41286 6.9150462 0.0034851739 1 1 - 5950 283.91534 -41.435248 0.0034851739 1 1 - 6000 351.51818 -11.971798 0.0034851739 1 1 - 6050 370.17973 8.1936067 0.0034851739 1 1 - 6100 287.87457 23.844459 0.0034851739 1 1 - 6150 282.12003 14.196677 0.0034851739 1 1 - 6200 239.67426 31.389011 0.0034851739 1 1 - 6250 265.84426 -22.797645 0.0034851739 1 1 - 6300 320.48833 13.611918 0.0034851739 1 1 - 6350 354.54726 -8.6164904 0.0034851739 1 1 - 6400 351.91168 -45.632257 0.0034851739 1 1 - 6450 404.6967 8.7160731 0.0034851739 1 1 - 6500 273.77467 19.710654 0.0034851739 1 1 - 6550 283.46688 2.8728029 0.0034851739 1 1 - 6600 241.76828 -49.04184 0.0034851739 1 1 - 6650 289.50471 12.670232 0.0034851739 1 1 - 6700 261.57213 -13.663425 0.0034851739 1 1 - 6750 292.31184 18.675826 0.0034851739 1 1 - 6800 290.61615 17.153393 0.0034851739 1 1 - 6850 345.29773 -6.8794198 0.0034851739 1 1 - 6900 382.8504 0.086203475 0.0034851739 1 1 - 6950 330.68716 22.3792 0.0034851739 1 1 - 7000 351.2043 33.53224 0.0034851739 1 1 - 7050 260.75316 -3.0830773 0.0034851739 1 1 - 7100 238.61023 -25.377481 0.0034851739 1 1 - 7150 278.02381 29.708903 0.0034851739 1 1 - 7200 281.78581 -11.613886 0.0034851739 1 1 - 7250 299.19023 -40.148778 0.0034851739 1 1 - 7300 347.16566 1.6164218 0.0034851739 1 1 - 7350 334.98219 30.334651 0.0034851739 1 1 - 7400 280.26928 -31.933329 0.0034851739 1 1 - 7450 277.48917 -5.1849913 0.0034851739 1 1 - 7500 247.47699 7.6810611 0.0034851739 1 1 - 7550 223.03144 -29.416983 0.0034851739 1 1 - 7600 272.28929 8.5690923 0.0034851739 1 1 - 7650 278.73246 106.03104 0.0034851739 1 1 - 7700 262.96706 -31.491702 0.0034851739 1 1 - 7750 330.23917 21.757497 0.0034851739 1 1 - 7800 343.96783 36.898555 0.0034851739 1 1 - 7850 341.22049 -43.387928 0.0034851739 1 1 - 7900 277.06257 -71.348468 0.0034851739 1 1 - 7950 330.90733 17.613434 0.0034851739 1 1 - 8000 310.39669 -8.2136094 0.0034851739 1 1 - 8050 310.47524 -30.623829 0.0034851739 1 1 - 8100 290.2114 -24.485156 0.0034851739 1 1 - 8150 255.01637 60.297045 0.0034851739 1 1 - 8200 266.73273 2.3178283 0.0034851739 1 1 - 8250 325.75807 -36.58488 0.0034851739 1 1 - 8300 289.72733 30.040033 0.0034851739 1 1 - 8350 326.57575 -20.981666 0.0034851739 1 1 - 8400 379.29835 44.435283 0.0034851739 1 1 - 8450 333.38125 -0.05363945 0.0034851739 1 1 - 8500 305.08411 -26.538845 0.0034851739 1 1 - 8550 349.58907 66.193068 0.0034851739 1 1 - 8600 270.32146 5.1332354 0.0034851739 1 1 - 8650 248.67123 26.592957 0.0034851739 1 1 - 8700 288.11042 34.114624 0.0034851739 1 1 - 8750 252.34031 -32.966873 0.0034851739 1 1 - 8800 304.24822 6.8056503 0.0034851739 1 1 - 8850 306.08573 27.793193 0.0034851739 1 1 - 8900 341.1829 18.131124 0.0034851739 1 1 - 8950 360.96467 -49.295482 0.0034851739 1 1 - 9000 334.98737 10.524633 0.0034851739 1 1 - 9050 283.8927 -36.034176 0.0034851739 1 1 - 9100 342.99378 25.401513 0.0034851739 1 1 - 9150 275.94637 -8.2056556 0.0034851739 1 1 - 9200 329.51306 35.725721 0.0034851739 1 1 - 9250 260.20864 -1.0676031 0.0034851739 1 1 - 9300 266.63017 -35.836913 0.0034851739 1 1 - 9350 206.63311 1.9506084 0.0034851739 1 1 - 9400 275.17708 34.35797 0.0034851739 1 1 - 9450 231.6401 4.1075349 0.0034851739 1 1 - 9500 256.90247 2.0767575 0.0034851739 1 1 - 9550 234.64698 -16.583201 0.0034851739 1 1 - 9600 299.47817 24.526294 0.0034851739 1 1 - 9650 313.68135 -56.626926 0.0034851739 1 1 - 9700 315.35263 37.357037 0.0034851739 1 1 - 9750 329.98511 -37.326607 0.0034851739 1 1 - 9800 307.94446 -4.1409988 0.0034851739 1 1 - 9850 283.99269 20.593547 0.0034851739 1 1 - 9900 323.4633 42.61777 0.0034851739 1 1 - 9950 299.79118 -42.790286 0.0034851739 1 1 - 10000 290.40265 9.5959582 0.0034851739 1 1 -Loop time of 3.99067 on 1 procs for 10000 steps with 44 atoms - -Performance: 216.505 ns/day, 0.111 hours/ns, 2505.847 timesteps/s, 110.257 katom-step/s -95.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.13952 | 0.13952 | 0.13952 | 0.0 | 3.50 -Bond | 0.46955 | 0.46955 | 0.46955 | 0.0 | 11.77 -Kspace | 3.1889 | 3.1889 | 3.1889 | 0.0 | 79.91 -Neigh | 0.0059386 | 0.0059386 | 0.0059386 | 0.0 | 0.15 -Comm | 0.034543 | 0.034543 | 0.034543 | 0.0 | 0.87 -Output | 0.0018138 | 0.0018138 | 0.0018138 | 0.0 | 0.05 -Modify | 0.10103 | 0.10103 | 0.10103 | 0.0 | 2.53 -Other | | 0.0494 | | | 1.24 - -Nlocal: 44 ave 44 max 44 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 6 ave 6 max 6 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 876 ave 876 max 876 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 876 -Ave neighs/atom = 19.909091 -Ave special neighs/atom = 6.4090909 -Neighbor list builds = 242 -Dangerous builds = 0 - -# write_restart restart_longrun -# write_data restart_longrun.data nofix -Total wall time: 0:00:04 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized.g++.4 b/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized.g++.4 deleted file mode 100644 index 8545382af84..00000000000 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized.g++.4 +++ /dev/null @@ -1,449 +0,0 @@ -LAMMPS (10 Dec 2025 - Development - patch_10Dec2025-120-ga51f9ba0e7-modified) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. - using 1 OpenMP thread(s) per MPI task -# two monomer nylon example -# reaction produces a condensed water molecule - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -special_bonds lj/coul 0 0 1 -pair_modify tail yes mix sixthpower - -read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 -Reading data file ... - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 2 by 2 MPI processor grid - reading atom labelmap ... - reading bond labelmap ... - reading angle labelmap ... - reading dihedral labelmap ... - reading improper labelmap ... - reading atoms ... - 44 atoms - reading velocities ... - 44 velocities - scanning bonds ... - 9 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 29 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 2 by 2 MPI processor grid - reading bonds ... - 42 bonds - reading angles ... - 74 angles - reading dihedrals ... - 100 dihedrals - reading impropers ... - 16 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 1 - special bond factors coul: 0 0 1 - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 35 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.008 seconds - -velocity all create 300.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.molecule_template -Read molecule template mol1: -this is a molecule template for: initial nylon crosslink, pre-reacting - 1 molecules - 0 fragments - 0 bodies - 18 atoms with max type 8 - 16 bonds with max type 8 - 25 angles with max type 25 - 23 dihedrals with max type 33 - 2 impropers with max type 3 -molecule mol2 rxn1_stp1_reacted.molecule_template -Read molecule template mol2: -this is a molecule template for: initial nylon crosslink, post-reacting - 1 molecules - 0 fragments - 0 bodies - 18 atoms with max type 9 - 17 bonds with max type 11 - 31 angles with max type 24 - 39 dihedrals with max type 30 - 0 impropers with max type 0 -molecule mol3 rxn1_stp2_unreacted.molecule_template -Read molecule template mol3: -this is a molecule template for: water condensation, pre-reacting - 1 molecules - 0 fragments - 0 bodies - 15 atoms with max type 9 - 14 bonds with max type 11 - 25 angles with max type 24 - 30 dihedrals with max type 30 - 0 impropers with max type 0 -molecule mol4 rxn1_stp2_reacted.molecule_template -Read molecule template mol4: -this is a molecule template for: water condensation, post-reacting - 1 molecules - 0 fragments - 0 bodies - 15 atoms with max type 11 - 13 bonds with max type 13 - 19 angles with max type 26 - 16 dihedrals with max type 29 - 2 impropers with max type 5 - -thermo 50 - -# dump 1 all xyz 1 test_vis.xyz -# dump_modify 1 types labels - -fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes -WARNING: Fix bond/react: Atom affected by reaction rxn1 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) -WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp_REACT defined - -fix 1 statted_grp_REACT nvt temp 300 300 100 - -# optionally, you can customize behavior of reacting atoms, -# by using the internally-created 'bond_react_MASTER_group', like so: -fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 - -thermo_style custom step temp press density f_myrxns[*] -thermo_modify colname auto - -# restart 100 restart1 restart2 - -run 10000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 - -@Article{Gissinger24, - author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, - title = {Type Label Framework for Bonded Force Fields in LAMMPS}, - journal = {J. Phys. Chem. B}, - year = 2024, - volume = 128, - number = 13, - pages = {3282--3297} -} - -- fix bond/react: https://reacter.org, https://doi.org/10.1016/j.polymer.2017.09.038, https://doi.org/10.1021/acs.macromol.0c02012, https://doi.org/10.1016/j.cpc.2024.109287 - -@Article{Gissinger17, - author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, - title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, - journal = {Polymer}, - year = 2017, - volume = 128, - pages = {211--217} -} - -@Article{Gissinger20, - author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, - title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, - journal = {Macromolecules}, - year = 2020, - volume = 53, - number = 22, - pages = {9953--9961} -} - -@Article{Gissinger24, - author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, - title = {Molecular Modeling of Reactive Systems with REACTER}, - journal = {Computer Physics Communications}, - year = 2024, - volume = 304, - number = 109287 -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -PPPM initialization ... - using 12-bit tables for long-range coulomb - G vector (1/distance) = 0.23408048 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.018627396 - estimated relative force accuracy = 5.6095851e-05 - using double precision KISS FFT - 3d grid and FFT values/proc = 3380 960 -Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 10 10 10 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.72 | 34.28 Mbytes - Step Temp Press Density f_myrxns:rxn1 f_myrxns:rxn2 - 0 300 357.25587 0.0034851739 0 0 - 50 323.13357 -36.901145 0.0034851739 1 0 - 100 303.51 11.102115 0.0034851739 1 1 - 150 332.31667 -25.20854 0.0034851739 1 1 - 200 278.87792 25.724788 0.0034851739 1 1 - 250 306.00815 -9.2221074 0.0034851739 1 1 - 300 254.72154 -5.7953243 0.0034851739 1 1 - 350 267.62849 23.758906 0.0034851739 1 1 - 400 320.81812 3.3741667 0.0034851739 1 1 - 450 376.12912 -10.240072 0.0034851739 1 1 - 500 409.47719 17.579329 0.0034851739 1 1 - 550 251.53858 -1.8557263 0.0034851739 1 1 - 600 237.09927 19.34288 0.0034851739 1 1 - 650 325.85267 12.350178 0.0034851739 1 1 - 700 281.35713 2.4348122 0.0034851739 1 1 - 750 348.96295 10.69943 0.0034851739 1 1 - 800 285.14402 -34.310534 0.0034851739 1 1 - 850 272.05347 -29.232749 0.0034851739 1 1 - 900 233.75445 25.081061 0.0034851739 1 1 - 950 270.83373 36.530225 0.0034851739 1 1 - 1000 226.39852 -25.096609 0.0034851739 1 1 - 1050 252.97684 -38.371559 0.0034851739 1 1 - 1100 298.6743 53.00207 0.0034851739 1 1 - 1150 291.35416 -0.58732762 0.0034851739 1 1 - 1200 338.55036 -12.606167 0.0034851739 1 1 - 1250 273.47409 2.6075067 0.0034851739 1 1 - 1300 238.32577 103.89005 0.0034851739 1 1 - 1350 289.72027 35.589704 0.0034851739 1 1 - 1400 308.55006 -14.264754 0.0034851739 1 1 - 1450 335.61777 -4.3227467 0.0034851739 1 1 - 1500 322.50612 17.455534 0.0034851739 1 1 - 1550 394.29818 9.2095587 0.0034851739 1 1 - 1600 381.18229 17.684515 0.0034851739 1 1 - 1650 335.99735 -48.364365 0.0034851739 1 1 - 1700 303.84569 -45.868295 0.0034851739 1 1 - 1750 320.31574 -11.511158 0.0034851739 1 1 - 1800 294.29633 -26.351136 0.0034851739 1 1 - 1850 279.75055 6.0763871 0.0034851739 1 1 - 1900 303.74279 -49.281254 0.0034851739 1 1 - 1950 290.97419 5.2283921 0.0034851739 1 1 - 2000 233.30717 2.14398 0.0034851739 1 1 - 2050 342.01536 48.425845 0.0034851739 1 1 - 2100 348.72835 -42.383834 0.0034851739 1 1 - 2150 336.02332 -6.2496255 0.0034851739 1 1 - 2200 334.42763 50.81371 0.0034851739 1 1 - 2250 317.27217 -8.1794166 0.0034851739 1 1 - 2300 316.88329 -6.5684312 0.0034851739 1 1 - 2350 314.09517 17.266892 0.0034851739 1 1 - 2400 302.40844 0.53558662 0.0034851739 1 1 - 2450 336.96229 35.681141 0.0034851739 1 1 - 2500 259.43054 8.8787634 0.0034851739 1 1 - 2550 348.89956 -9.2313871 0.0034851739 1 1 - 2600 327.77487 -5.8117921 0.0034851739 1 1 - 2650 341.94271 4.3187206 0.0034851739 1 1 - 2700 319.36614 -53.559459 0.0034851739 1 1 - 2750 300.45201 15.794909 0.0034851739 1 1 - 2800 310.18412 61.968091 0.0034851739 1 1 - 2850 356.66083 5.8473695 0.0034851739 1 1 - 2900 298.87875 17.062576 0.0034851739 1 1 - 2950 234.83827 0.011478315 0.0034851739 1 1 - 3000 255.72021 -24.955859 0.0034851739 1 1 - 3050 261.05671 6.732158 0.0034851739 1 1 - 3100 301.20955 24.53772 0.0034851739 1 1 - 3150 347.86946 -6.4628487 0.0034851739 1 1 - 3200 360.92312 -10.270019 0.0034851739 1 1 - 3250 314.90454 -67.580652 0.0034851739 1 1 - 3300 364.99912 32.617637 0.0034851739 1 1 - 3350 343.26776 -7.6851103 0.0034851739 1 1 - 3400 321.33638 -58.879645 0.0034851739 1 1 - 3450 279.51567 -9.7718499 0.0034851739 1 1 - 3500 227.74826 -31.715622 0.0034851739 1 1 - 3550 263.33395 40.827777 0.0034851739 1 1 - 3600 269.59956 -38.697214 0.0034851739 1 1 - 3650 291.96922 -29.580877 0.0034851739 1 1 - 3700 303.13102 -0.018201864 0.0034851739 1 1 - 3750 352.31481 -63.482684 0.0034851739 1 1 - 3800 295.03656 0.89582187 0.0034851739 1 1 - 3850 302.79362 8.7511608 0.0034851739 1 1 - 3900 272.75681 0.49698704 0.0034851739 1 1 - 3950 276.27495 7.6663447 0.0034851739 1 1 - 4000 233.8973 23.040335 0.0034851739 1 1 - 4050 281.12439 -42.01751 0.0034851739 1 1 - 4100 265.13059 16.155662 0.0034851739 1 1 - 4150 298.00657 29.721948 0.0034851739 1 1 - 4200 329.08689 -24.747356 0.0034851739 1 1 - 4250 321.90673 -5.221281 0.0034851739 1 1 - 4300 337.98416 8.5210055 0.0034851739 1 1 - 4350 300.85278 -27.200192 0.0034851739 1 1 - 4400 230.3635 -20.700954 0.0034851739 1 1 - 4450 275.54429 13.023287 0.0034851739 1 1 - 4500 306.13381 -21.191264 0.0034851739 1 1 - 4550 306.1504 -2.657042 0.0034851739 1 1 - 4600 341.25401 35.059044 0.0034851739 1 1 - 4650 359.22107 -27.61101 0.0034851739 1 1 - 4700 313.55036 -5.2086023 0.0034851739 1 1 - 4750 288.2812 49.909094 0.0034851739 1 1 - 4800 298.17232 5.7234038 0.0034851739 1 1 - 4850 256.1951 -79.42617 0.0034851739 1 1 - 4900 234.48084 69.62547 0.0034851739 1 1 - 4950 269.90503 -6.4165828 0.0034851739 1 1 - 5000 350.99397 40.598777 0.0034851739 1 1 - 5050 319.33612 -1.1883368 0.0034851739 1 1 - 5100 354.42383 0.73360221 0.0034851739 1 1 - 5150 326.20748 28.873951 0.0034851739 1 1 - 5200 338.81105 8.9061462 0.0034851739 1 1 - 5250 334.86171 3.4358714 0.0034851739 1 1 - 5300 298.76104 41.006518 0.0034851739 1 1 - 5350 251.28354 32.804747 0.0034851739 1 1 - 5400 297.96019 16.420226 0.0034851739 1 1 - 5450 257.69136 27.643858 0.0034851739 1 1 - 5500 281.53877 -19.802987 0.0034851739 1 1 - 5550 316.86241 29.360565 0.0034851739 1 1 - 5600 333.00265 8.3184564 0.0034851739 1 1 - 5650 331.66339 -9.2204992 0.0034851739 1 1 - 5700 344.72494 8.3825773 0.0034851739 1 1 - 5750 336.95916 -62.14119 0.0034851739 1 1 - 5800 349.2364 -6.2073021 0.0034851739 1 1 - 5850 286.19116 -24.769794 0.0034851739 1 1 - 5900 293.18267 -16.577457 0.0034851739 1 1 - 5950 303.66858 27.73992 0.0034851739 1 1 - 6000 306.18599 -45.264957 0.0034851739 1 1 - 6050 350.36539 -34.300224 0.0034851739 1 1 - 6100 293.08904 43.428974 0.0034851739 1 1 - 6150 338.78789 -1.6127526 0.0034851739 1 1 - 6200 266.81285 -6.9547907 0.0034851739 1 1 - 6250 302.09334 -2.7802802 0.0034851739 1 1 - 6300 295.03054 -12.331247 0.0034851739 1 1 - 6350 253.47153 14.246817 0.0034851739 1 1 - 6400 231.28789 0.32901119 0.0034851739 1 1 - 6450 271.27272 -54.235953 0.0034851739 1 1 - 6500 315.04645 -42.196648 0.0034851739 1 1 - 6550 330.60481 30.307025 0.0034851739 1 1 - 6600 320.98992 -28.743816 0.0034851739 1 1 - 6650 311.66421 -16.648914 0.0034851739 1 1 - 6700 300.60892 -22.572672 0.0034851739 1 1 - 6750 324.32174 -19.310172 0.0034851739 1 1 - 6800 297.68989 -16.093886 0.0034851739 1 1 - 6850 225.0828 29.29338 0.0034851739 1 1 - 6900 267.90034 -12.372584 0.0034851739 1 1 - 6950 245.79261 -42.881342 0.0034851739 1 1 - 7000 267.62549 58.922777 0.0034851739 1 1 - 7050 323.577 -18.38004 0.0034851739 1 1 - 7100 309.68104 -95.377822 0.0034851739 1 1 - 7150 332.28546 48.537101 0.0034851739 1 1 - 7200 349.83139 15.219649 0.0034851739 1 1 - 7250 325.55181 -41.249495 0.0034851739 1 1 - 7300 335.59076 17.706127 0.0034851739 1 1 - 7350 250.05804 32.22358 0.0034851739 1 1 - 7400 243.53926 24.755601 0.0034851739 1 1 - 7450 257.25541 -8.4391308 0.0034851739 1 1 - 7500 286.82596 -23.013062 0.0034851739 1 1 - 7550 264.88657 26.041569 0.0034851739 1 1 - 7600 285.33992 56.915984 0.0034851739 1 1 - 7650 317.10869 -53.762929 0.0034851739 1 1 - 7700 274.03399 -19.368253 0.0034851739 1 1 - 7750 278.77732 9.0740867 0.0034851739 1 1 - 7800 251.09437 23.963052 0.0034851739 1 1 - 7850 312.96586 0.68606531 0.0034851739 1 1 - 7900 272.57586 -16.82951 0.0034851739 1 1 - 7950 284.09348 2.0393754 0.0034851739 1 1 - 8000 297.93713 2.9073607 0.0034851739 1 1 - 8050 232.14368 -5.8999336 0.0034851739 1 1 - 8100 239.17712 -48.143457 0.0034851739 1 1 - 8150 281.52221 18.509439 0.0034851739 1 1 - 8200 293.08621 17.448713 0.0034851739 1 1 - 8250 294.74715 -34.751866 0.0034851739 1 1 - 8300 375.10348 -12.616628 0.0034851739 1 1 - 8350 296.77171 -28.951003 0.0034851739 1 1 - 8400 328.74999 -15.981702 0.0034851739 1 1 - 8450 347.02027 5.1750774 0.0034851739 1 1 - 8500 236.88904 59.341387 0.0034851739 1 1 - 8550 296.86734 -7.9510325 0.0034851739 1 1 - 8600 286.27144 54.121588 0.0034851739 1 1 - 8650 261.56411 27.022605 0.0034851739 1 1 - 8700 225.62856 -73.329643 0.0034851739 1 1 - 8750 268.25581 -30.45963 0.0034851739 1 1 - 8800 210.13484 49.847057 0.0034851739 1 1 - 8850 293.60544 47.320396 0.0034851739 1 1 - 8900 324.86781 -53.367836 0.0034851739 1 1 - 8950 386.26415 10.666845 0.0034851739 1 1 - 9000 320.21521 -40.989701 0.0034851739 1 1 - 9050 327.04554 -4.727706 0.0034851739 1 1 - 9100 279.63775 75.132034 0.0034851739 1 1 - 9150 299.20962 30.916634 0.0034851739 1 1 - 9200 249.44089 -4.8675917 0.0034851739 1 1 - 9250 325.92179 -8.7644595 0.0034851739 1 1 - 9300 228.532 -18.595612 0.0034851739 1 1 - 9350 296.48345 23.397966 0.0034851739 1 1 - 9400 246.75044 -39.651194 0.0034851739 1 1 - 9450 261.86878 5.8508137 0.0034851739 1 1 - 9500 341.58406 19.801719 0.0034851739 1 1 - 9550 350.96696 -16.243021 0.0034851739 1 1 - 9600 366.30949 3.3855035 0.0034851739 1 1 - 9650 321.26751 30.515937 0.0034851739 1 1 - 9700 351.86405 -21.004306 0.0034851739 1 1 - 9750 286.96073 -46.078369 0.0034851739 1 1 - 9800 247.41785 9.7089291 0.0034851739 1 1 - 9850 248.92427 -19.059663 0.0034851739 1 1 - 9900 240.6546 19.699102 0.0034851739 1 1 - 9950 251.56896 -59.269143 0.0034851739 1 1 - 10000 315.94702 -34.596575 0.0034851739 1 1 -Loop time of 2.13311 on 4 procs for 10000 steps with 44 atoms - -Performance: 405.042 ns/day, 0.059 hours/ns, 4687.986 timesteps/s, 206.271 katom-step/s -92.0% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.016525 | 0.051358 | 0.12984 | 20.5 | 2.41 -Bond | 0.016218 | 0.13122 | 0.42052 | 46.5 | 6.15 -Kspace | 1.2385 | 1.5657 | 1.6991 | 15.3 | 73.40 -Neigh | 0.0054793 | 0.0055016 | 0.0055097 | 0.0 | 0.26 -Comm | 0.044979 | 0.05426 | 0.073946 | 5.1 | 2.54 -Output | 0.001607 | 0.0018414 | 0.002541 | 0.9 | 0.09 -Modify | 0.22851 | 0.26766 | 0.29361 | 5.3 | 12.55 -Other | | 0.05559 | | | 2.61 - -Nlocal: 11 ave 44 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 18 ave 44 max 0 min -Histogram: 1 0 0 2 0 0 0 0 0 1 -Neighs: 226.75 ave 907 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 907 -Ave neighs/atom = 20.613636 -Ave special neighs/atom = 6.4090909 -Neighbor list builds = 249 -Dangerous builds = 0 - -# write_restart restart_longrun -# write_data restart_longrun.data nofix -Total wall time: 0:00:02 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized_variable_probability.g++.1 b/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized_variable_probability.g++.1 deleted file mode 100644 index 917615e9497..00000000000 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized_variable_probability.g++.1 +++ /dev/null @@ -1,274 +0,0 @@ -LAMMPS (10 Dec 2025 - Development - patch_10Dec2025-120-ga51f9ba0e7-modified) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. - using 1 OpenMP thread(s) per MPI task -# two monomer nylon example -# reaction produces a condensed water molecule - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -special_bonds lj/coul 0 0 1 -pair_modify tail yes mix sixthpower - -read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 -Reading data file ... - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 1 by 1 MPI processor grid - reading atom labelmap ... - reading bond labelmap ... - reading angle labelmap ... - reading dihedral labelmap ... - reading improper labelmap ... - reading atoms ... - 44 atoms - reading velocities ... - 44 velocities - scanning bonds ... - 9 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 29 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 1 by 1 MPI processor grid - reading bonds ... - 42 bonds - reading angles ... - 74 angles - reading dihedrals ... - 100 dihedrals - reading impropers ... - 16 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 1 - special bond factors coul: 0 0 1 - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 35 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.013 seconds - -variable runsteps equal 1000 -variable prob1 equal step/v_runsteps*2+0.1 -variable prob2 equal (step/v_runsteps)>0.5 - -velocity all create 300.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.molecule_template -Read molecule template mol1: -this is a molecule template for: initial nylon crosslink, pre-reacting - 1 molecules - 0 fragments - 0 bodies - 18 atoms with max type 8 - 16 bonds with max type 8 - 25 angles with max type 25 - 23 dihedrals with max type 33 - 2 impropers with max type 3 -molecule mol2 rxn1_stp1_reacted.molecule_template -Read molecule template mol2: -this is a molecule template for: initial nylon crosslink, post-reacting - 1 molecules - 0 fragments - 0 bodies - 18 atoms with max type 9 - 17 bonds with max type 11 - 31 angles with max type 24 - 39 dihedrals with max type 30 - 0 impropers with max type 0 -molecule mol3 rxn1_stp2_unreacted.molecule_template -Read molecule template mol3: -this is a molecule template for: water condensation, pre-reacting - 1 molecules - 0 fragments - 0 bodies - 15 atoms with max type 9 - 14 bonds with max type 11 - 25 angles with max type 24 - 30 dihedrals with max type 30 - 0 impropers with max type 0 -molecule mol4 rxn1_stp2_reacted.molecule_template -Read molecule template mol4: -this is a molecule template for: water condensation, post-reacting - 1 molecules - 0 fragments - 0 bodies - 15 atoms with max type 11 - 13 bonds with max type 13 - 19 angles with max type 26 - 16 dihedrals with max type 29 - 2 impropers with max type 5 - -thermo 50 - -# dump 1 all xyz 1 test_vis.xyz -# dump_modify 1 types labels - -fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 5.0 mol1 mol2 rxn1_stp1_map prob v_prob1 1234 react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map prob v_prob2 1234 rescale_charges yes -WARNING: Fix bond/react: Atom affected by reaction rxn1 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) -WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp_REACT defined - -fix 1 statted_grp_REACT nvt temp 300 300 100 - -# optionally, you can customize behavior of reacting atoms, -# by using the internally-created 'bond_react_MASTER_group', like so: -fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 - -thermo_style custom step temp press density v_prob1 v_prob2 f_myrxns[*] -thermo_modify colname auto - -# restart 100 restart1 restart2 - -run ${runsteps} -run 1000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 - -@Article{Gissinger24, - author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, - title = {Type Label Framework for Bonded Force Fields in LAMMPS}, - journal = {J. Phys. Chem. B}, - year = 2024, - volume = 128, - number = 13, - pages = {3282--3297} -} - -- fix bond/react: https://reacter.org, https://doi.org/10.1016/j.polymer.2017.09.038, https://doi.org/10.1021/acs.macromol.0c02012, https://doi.org/10.1016/j.cpc.2024.109287 - -@Article{Gissinger17, - author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, - title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, - journal = {Polymer}, - year = 2017, - volume = 128, - pages = {211--217} -} - -@Article{Gissinger20, - author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, - title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, - journal = {Macromolecules}, - year = 2020, - volume = 53, - number = 22, - pages = {9953--9961} -} - -@Article{Gissinger24, - author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, - title = {Molecular Modeling of Reactive Systems with REACTER}, - journal = {Computer Physics Communications}, - year = 2024, - volume = 304, - number = 109287 -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -PPPM initialization ... - using 12-bit tables for long-range coulomb - G vector (1/distance) = 0.23408048 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.018627396 - estimated relative force accuracy = 5.6095851e-05 - using double precision KISS FFT - 3d grid and FFT values/proc = 8000 3375 -Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 10 10 10 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 34 | 34 | 34 Mbytes - Step Temp Press Density v_prob1 v_prob2 f_myrxns:rxn1 f_myrxns:rxn2 - 0 300 357.25587 0.0034851739 0.1 0 0 0 - 50 297.593 -73.636858 0.0034851739 0.2 0 1 0 - 100 635.69969 -16.634729 0.0034851739 0.3 0 1 0 - 150 472.13618 -9.2124217 0.0034851739 0.4 0 1 0 - 200 312.18406 26.886352 0.0034851739 0.5 0 1 0 - 250 387.67728 -7.1190648 0.0034851739 0.6 0 1 0 - 300 373.31314 9.8600863 0.0034851739 0.7 0 1 0 - 350 318.46709 23.758216 0.0034851739 0.8 0 1 0 - 400 262.5636 -13.708812 0.0034851739 0.9 0 1 0 - 450 256.08862 2.5260887 0.0034851739 1 0 1 0 - 500 281.02171 15.736542 0.0034851739 1.1 0 1 0 - 550 235.12894 41.603483 0.0034851739 1.2 1 1 1 - 600 241.94013 34.146894 0.0034851739 1.3 1 1 1 - 650 241.17824 0.22806577 0.0034851739 1.4 1 1 1 - 700 238.98932 15.356012 0.0034851739 1.5 1 1 1 - 750 250.51355 -1.1167934 0.0034851739 1.6 1 1 1 - 800 309.81814 -4.2476216 0.0034851739 1.7 1 1 1 - 850 333.7352 -28.951689 0.0034851739 1.8 1 1 1 - 900 429.57911 -5.8780302 0.0034851739 1.9 1 1 1 - 950 356.68633 19.627819 0.0034851739 2 1 1 1 - 1000 253.07917 -23.352616 0.0034851739 2.1 1 1 1 -Loop time of 0.40705 on 1 procs for 1000 steps with 44 atoms - -Performance: 212.259 ns/day, 0.113 hours/ns, 2456.698 timesteps/s, 108.095 katom-step/s -97.5% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.013818 | 0.013818 | 0.013818 | 0.0 | 3.39 -Bond | 0.049618 | 0.049618 | 0.049618 | 0.0 | 12.19 -Kspace | 0.31789 | 0.31789 | 0.31789 | 0.0 | 78.10 -Neigh | 0.001021 | 0.001021 | 0.001021 | 0.0 | 0.25 -Comm | 0.0034781 | 0.0034781 | 0.0034781 | 0.0 | 0.85 -Output | 0.00032539 | 0.00032539 | 0.00032539 | 0.0 | 0.08 -Modify | 0.015918 | 0.015918 | 0.015918 | 0.0 | 3.91 -Other | | 0.004984 | | | 1.22 - -Nlocal: 44 ave 44 max 44 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 3 ave 3 max 3 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 827 ave 827 max 827 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 827 -Ave neighs/atom = 18.795455 -Ave special neighs/atom = 6.4090909 -Neighbor list builds = 31 -Dangerous builds = 0 - -# write_restart restart_longrun -# write_data restart_longrun.data nofix -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized_variable_probability.g++.4 b/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized_variable_probability.g++.4 deleted file mode 100644 index 401d6a0ef6e..00000000000 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.stabilized_variable_probability.g++.4 +++ /dev/null @@ -1,274 +0,0 @@ -LAMMPS (10 Dec 2025 - Development - patch_10Dec2025-120-ga51f9ba0e7-modified) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. - using 1 OpenMP thread(s) per MPI task -# two monomer nylon example -# reaction produces a condensed water molecule - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -special_bonds lj/coul 0 0 1 -pair_modify tail yes mix sixthpower - -read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 -Reading data file ... - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 2 by 2 MPI processor grid - reading atom labelmap ... - reading bond labelmap ... - reading angle labelmap ... - reading dihedral labelmap ... - reading improper labelmap ... - reading atoms ... - 44 atoms - reading velocities ... - 44 velocities - scanning bonds ... - 9 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 29 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 2 by 2 MPI processor grid - reading bonds ... - 42 bonds - reading angles ... - 74 angles - reading dihedrals ... - 100 dihedrals - reading impropers ... - 16 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 1 - special bond factors coul: 0 0 1 - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 35 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.014 seconds - -variable runsteps equal 1000 -variable prob1 equal step/v_runsteps*2+0.1 -variable prob2 equal (step/v_runsteps)>0.5 - -velocity all create 300.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.molecule_template -Read molecule template mol1: -this is a molecule template for: initial nylon crosslink, pre-reacting - 1 molecules - 0 fragments - 0 bodies - 18 atoms with max type 8 - 16 bonds with max type 8 - 25 angles with max type 25 - 23 dihedrals with max type 33 - 2 impropers with max type 3 -molecule mol2 rxn1_stp1_reacted.molecule_template -Read molecule template mol2: -this is a molecule template for: initial nylon crosslink, post-reacting - 1 molecules - 0 fragments - 0 bodies - 18 atoms with max type 9 - 17 bonds with max type 11 - 31 angles with max type 24 - 39 dihedrals with max type 30 - 0 impropers with max type 0 -molecule mol3 rxn1_stp2_unreacted.molecule_template -Read molecule template mol3: -this is a molecule template for: water condensation, pre-reacting - 1 molecules - 0 fragments - 0 bodies - 15 atoms with max type 9 - 14 bonds with max type 11 - 25 angles with max type 24 - 30 dihedrals with max type 30 - 0 impropers with max type 0 -molecule mol4 rxn1_stp2_reacted.molecule_template -Read molecule template mol4: -this is a molecule template for: water condensation, post-reacting - 1 molecules - 0 fragments - 0 bodies - 15 atoms with max type 11 - 13 bonds with max type 13 - 19 angles with max type 26 - 16 dihedrals with max type 29 - 2 impropers with max type 5 - -thermo 50 - -# dump 1 all xyz 1 test_vis.xyz -# dump_modify 1 types labels - -fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 5.0 mol1 mol2 rxn1_stp1_map prob v_prob1 1234 react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map prob v_prob2 1234 rescale_charges yes -WARNING: Fix bond/react: Atom affected by reaction rxn1 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) -WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp_REACT defined - -fix 1 statted_grp_REACT nvt temp 300 300 100 - -# optionally, you can customize behavior of reacting atoms, -# by using the internally-created 'bond_react_MASTER_group', like so: -fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 - -thermo_style custom step temp press density v_prob1 v_prob2 f_myrxns[*] -thermo_modify colname auto - -# restart 100 restart1 restart2 - -run ${runsteps} -run 1000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 - -@Article{Gissinger24, - author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, - title = {Type Label Framework for Bonded Force Fields in LAMMPS}, - journal = {J. Phys. Chem. B}, - year = 2024, - volume = 128, - number = 13, - pages = {3282--3297} -} - -- fix bond/react: https://reacter.org, https://doi.org/10.1016/j.polymer.2017.09.038, https://doi.org/10.1021/acs.macromol.0c02012, https://doi.org/10.1016/j.cpc.2024.109287 - -@Article{Gissinger17, - author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, - title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, - journal = {Polymer}, - year = 2017, - volume = 128, - pages = {211--217} -} - -@Article{Gissinger20, - author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, - title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, - journal = {Macromolecules}, - year = 2020, - volume = 53, - number = 22, - pages = {9953--9961} -} - -@Article{Gissinger24, - author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, - title = {Molecular Modeling of Reactive Systems with REACTER}, - journal = {Computer Physics Communications}, - year = 2024, - volume = 304, - number = 109287 -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -PPPM initialization ... - using 12-bit tables for long-range coulomb - G vector (1/distance) = 0.23408048 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.018627396 - estimated relative force accuracy = 5.6095851e-05 - using double precision KISS FFT - 3d grid and FFT values/proc = 3380 960 -Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 10 10 10 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.72 | 34.28 Mbytes - Step Temp Press Density v_prob1 v_prob2 f_myrxns:rxn1 f_myrxns:rxn2 - 0 300 357.25587 0.0034851739 0.1 0 0 0 - 50 309.04364 -44.893527 0.0034851739 0.2 0 1 0 - 100 589.37333 -67.071528 0.0034851739 0.3 0 1 0 - 150 618.85066 -27.62431 0.0034851739 0.4 0 1 0 - 200 590.83633 -8.4502898 0.0034851739 0.5 0 1 0 - 250 424.21214 -18.805456 0.0034851739 0.6 0 1 0 - 300 379.29253 -53.636603 0.0034851739 0.7 0 1 0 - 350 322.82257 25.689105 0.0034851739 0.8 0 1 0 - 400 288.58223 5.1539476 0.0034851739 0.9 0 1 0 - 450 242.08086 -41.170718 0.0034851739 1 0 1 0 - 500 292.10549 -51.176697 0.0034851739 1.1 0 1 0 - 550 215.25272 15.57191 0.0034851739 1.2 1 1 1 - 600 274.36725 17.873224 0.0034851739 1.3 1 1 1 - 650 284.3847 -25.412561 0.0034851739 1.4 1 1 1 - 700 339.44889 9.3842034 0.0034851739 1.5 1 1 1 - 750 309.58637 15.911362 0.0034851739 1.6 1 1 1 - 800 344.69627 30.869614 0.0034851739 1.7 1 1 1 - 850 303.19449 -13.292901 0.0034851739 1.8 1 1 1 - 900 282.21839 65.294443 0.0034851739 1.9 1 1 1 - 950 319.01904 -27.224062 0.0034851739 2 1 1 1 - 1000 284.0784 25.378691 0.0034851739 2.1 1 1 1 -Loop time of 0.218585 on 4 procs for 1000 steps with 44 atoms - -Performance: 395.270 ns/day, 0.061 hours/ns, 4574.887 timesteps/s, 201.295 katom-step/s -91.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0016695 | 0.0056227 | 0.0095739 | 5.3 | 2.57 -Bond | 0.0016665 | 0.014093 | 0.033524 | 11.3 | 6.45 -Kspace | 0.12764 | 0.1489 | 0.16368 | 4.0 | 68.12 -Neigh | 0.00064261 | 0.0007357 | 0.00077083 | 0.0 | 0.34 -Comm | 0.0048789 | 0.0057607 | 0.0071 | 1.2 | 2.64 -Output | 0.00062878 | 0.00066602 | 0.00077775 | 0.0 | 0.30 -Modify | 0.034703 | 0.037091 | 0.03954 | 1.2 | 16.97 -Other | | 0.00572 | | | 2.62 - -Nlocal: 11 ave 28 max 0 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Nghost: 33 ave 44 max 16 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Neighs: 214.75 ave 630 max 0 min -Histogram: 2 0 0 1 0 0 0 0 0 1 - -Total # of neighbors = 859 -Ave neighs/atom = 19.522727 -Ave special neighs/atom = 6.4090909 -Neighbor list builds = 26 -Dangerous builds = 0 - -# write_restart restart_longrun -# write_data restart_longrun.data nofix -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.unstabilized.g++.1 b/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.unstabilized.g++.1 deleted file mode 100644 index 05a55b42246..00000000000 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.unstabilized.g++.1 +++ /dev/null @@ -1,265 +0,0 @@ -LAMMPS (10 Dec 2025 - Development - patch_10Dec2025-120-ga51f9ba0e7-modified) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. - using 1 OpenMP thread(s) per MPI task -# two monomer nylon example -# reaction produces a condensed water molecule - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -special_bonds lj/coul 0 0 1 -pair_modify tail yes mix sixthpower - -read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 -Reading data file ... - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 1 by 1 MPI processor grid - reading atom labelmap ... - reading bond labelmap ... - reading angle labelmap ... - reading dihedral labelmap ... - reading improper labelmap ... - reading atoms ... - 44 atoms - reading velocities ... - 44 velocities - scanning bonds ... - 9 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 29 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 1 by 1 MPI processor grid - reading bonds ... - 42 bonds - reading angles ... - 74 angles - reading dihedrals ... - 100 dihedrals - reading impropers ... - 16 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 1 - special bond factors coul: 0 0 1 - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 35 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.013 seconds - - -velocity all create 300.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.molecule_template -Read molecule template mol1: -this is a molecule template for: initial nylon crosslink, pre-reacting - 1 molecules - 0 fragments - 0 bodies - 18 atoms with max type 8 - 16 bonds with max type 8 - 25 angles with max type 25 - 23 dihedrals with max type 33 - 2 impropers with max type 3 -molecule mol2 rxn1_stp1_reacted.molecule_template -Read molecule template mol2: -this is a molecule template for: initial nylon crosslink, post-reacting - 1 molecules - 0 fragments - 0 bodies - 18 atoms with max type 9 - 17 bonds with max type 11 - 31 angles with max type 24 - 39 dihedrals with max type 30 - 0 impropers with max type 0 -molecule mol3 rxn1_stp2_unreacted.molecule_template -Read molecule template mol3: -this is a molecule template for: water condensation, pre-reacting - 1 molecules - 0 fragments - 0 bodies - 15 atoms with max type 9 - 14 bonds with max type 11 - 25 angles with max type 24 - 30 dihedrals with max type 30 - 0 impropers with max type 0 -molecule mol4 rxn1_stp2_reacted.molecule_template -Read molecule template mol4: -this is a molecule template for: water condensation, post-reacting - 1 molecules - 0 fragments - 0 bodies - 15 atoms with max type 11 - 13 bonds with max type 13 - 19 angles with max type 26 - 16 dihedrals with max type 29 - 2 impropers with max type 5 - -thermo 50 - -# dump 1 all xyz 1 test_vis.xyz -# dump_modify 1 types labels - -fix myrxns all bond/react stabilization no react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes -WARNING: Fix bond/react: Atom affected by reaction rxn1 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) -WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) -dynamic group bond_react_MASTER_group defined - -fix 1 all nve/limit .03 - -thermo_style custom step temp press density f_myrxns[*] -thermo_modify colname auto - -# restart 100 restart1 restart2 - -run 1000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 - -@Article{Gissinger24, - author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, - title = {Type Label Framework for Bonded Force Fields in LAMMPS}, - journal = {J. Phys. Chem. B}, - year = 2024, - volume = 128, - number = 13, - pages = {3282--3297} -} - -- fix bond/react: https://reacter.org, https://doi.org/10.1016/j.polymer.2017.09.038, https://doi.org/10.1021/acs.macromol.0c02012, https://doi.org/10.1016/j.cpc.2024.109287 - -@Article{Gissinger17, - author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, - title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, - journal = {Polymer}, - year = 2017, - volume = 128, - pages = {211--217} -} - -@Article{Gissinger20, - author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, - title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, - journal = {Macromolecules}, - year = 2020, - volume = 53, - number = 22, - pages = {9953--9961} -} - -@Article{Gissinger24, - author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, - title = {Molecular Modeling of Reactive Systems with REACTER}, - journal = {Computer Physics Communications}, - year = 2024, - volume = 304, - number = 109287 -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -PPPM initialization ... - using 12-bit tables for long-range coulomb - G vector (1/distance) = 0.23408048 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.018627396 - estimated relative force accuracy = 5.6095851e-05 - using double precision KISS FFT - 3d grid and FFT values/proc = 8000 3375 -Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 10 10 10 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 33.94 | 33.94 | 33.94 Mbytes - Step Temp Press Density f_myrxns:rxn1 f_myrxns:rxn2 - 0 300 357.25587 0.0034851739 0 0 - 50 618.84599 -54.277814 0.0034851739 1 0 - 100 637.6005 29.137861 0.0034851739 1 1 - 150 328.95745 9.360084 0.0034851739 1 1 - 200 350.18518 -41.575227 0.0034851739 1 1 - 250 298.3552 -38.859769 0.0034851739 1 1 - 300 305.55675 9.7354805 0.0034851739 1 1 - 350 279.89918 14.934344 0.0034851739 1 1 - 400 344.74622 -9.0836987 0.0034851739 1 1 - 450 340.16608 -1.8402841 0.0034851739 1 1 - 500 337.66172 -20.221609 0.0034851739 1 1 - 550 299.32583 -6.2997914 0.0034851739 1 1 - 600 276.11416 -1.0711093 0.0034851739 1 1 - 650 280.6316 9.5284017 0.0034851739 1 1 - 700 220.28799 5.5872301 0.0034851739 1 1 - 750 242.1958 9.2274784 0.0034851739 1 1 - 800 237.12035 17.207233 0.0034851739 1 1 - 850 242.99316 -18.656211 0.0034851739 1 1 - 900 253.14562 8.8365064 0.0034851739 1 1 - 950 209.56259 27.184259 0.0034851739 1 1 - 1000 236.86804 -27.03529 0.0034851739 1 1 -Loop time of 0.401613 on 1 procs for 1000 steps with 44 atoms - -Performance: 215.133 ns/day, 0.112 hours/ns, 2489.960 timesteps/s, 109.558 katom-step/s -96.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.012966 | 0.012966 | 0.012966 | 0.0 | 3.23 -Bond | 0.047729 | 0.047729 | 0.047729 | 0.0 | 11.88 -Kspace | 0.32269 | 0.32269 | 0.32269 | 0.0 | 80.35 -Neigh | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.18 -Comm | 0.0034484 | 0.0034484 | 0.0034484 | 0.0 | 0.86 -Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.06 -Modify | 0.0088698 | 0.0088698 | 0.0088698 | 0.0 | 2.21 -Other | | 0.004941 | | | 1.23 - -Nlocal: 44 ave 44 max 44 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 819 ave 819 max 819 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 819 -Ave neighs/atom = 18.613636 -Ave special neighs/atom = 6.4090909 -Neighbor list builds = 26 -Dangerous builds = 0 - -# write_restart restart_longrun -# write_data restart_longrun.data nofix -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.unstabilized.g++.4 b/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.unstabilized.g++.4 deleted file mode 100644 index 528d4c43998..00000000000 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/log.10Dec2025.tiny_nylon.unstabilized.g++.4 +++ /dev/null @@ -1,265 +0,0 @@ -LAMMPS (10 Dec 2025 - Development - patch_10Dec2025-120-ga51f9ba0e7-modified) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. - using 1 OpenMP thread(s) per MPI task -# two monomer nylon example -# reaction produces a condensed water molecule - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -special_bonds lj/coul 0 0 1 -pair_modify tail yes mix sixthpower - -read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 -Reading data file ... - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 2 by 2 MPI processor grid - reading atom labelmap ... - reading bond labelmap ... - reading angle labelmap ... - reading dihedral labelmap ... - reading improper labelmap ... - reading atoms ... - 44 atoms - reading velocities ... - 44 velocities - scanning bonds ... - 9 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 29 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 2 by 2 MPI processor grid - reading bonds ... - 42 bonds - reading angles ... - 74 angles - reading dihedrals ... - 100 dihedrals - reading impropers ... - 16 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 1 - special bond factors coul: 0 0 1 - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 35 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.008 seconds - - -velocity all create 300.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.molecule_template -Read molecule template mol1: -this is a molecule template for: initial nylon crosslink, pre-reacting - 1 molecules - 0 fragments - 0 bodies - 18 atoms with max type 8 - 16 bonds with max type 8 - 25 angles with max type 25 - 23 dihedrals with max type 33 - 2 impropers with max type 3 -molecule mol2 rxn1_stp1_reacted.molecule_template -Read molecule template mol2: -this is a molecule template for: initial nylon crosslink, post-reacting - 1 molecules - 0 fragments - 0 bodies - 18 atoms with max type 9 - 17 bonds with max type 11 - 31 angles with max type 24 - 39 dihedrals with max type 30 - 0 impropers with max type 0 -molecule mol3 rxn1_stp2_unreacted.molecule_template -Read molecule template mol3: -this is a molecule template for: water condensation, pre-reacting - 1 molecules - 0 fragments - 0 bodies - 15 atoms with max type 9 - 14 bonds with max type 11 - 25 angles with max type 24 - 30 dihedrals with max type 30 - 0 impropers with max type 0 -molecule mol4 rxn1_stp2_reacted.molecule_template -Read molecule template mol4: -this is a molecule template for: water condensation, post-reacting - 1 molecules - 0 fragments - 0 bodies - 15 atoms with max type 11 - 13 bonds with max type 13 - 19 angles with max type 26 - 16 dihedrals with max type 29 - 2 impropers with max type 5 - -thermo 50 - -# dump 1 all xyz 1 test_vis.xyz -# dump_modify 1 types labels - -fix myrxns all bond/react stabilization no react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes -WARNING: Fix bond/react: Atom affected by reaction rxn1 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) -WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) -dynamic group bond_react_MASTER_group defined - -fix 1 all nve/limit .03 - -thermo_style custom step temp press density f_myrxns[*] -thermo_modify colname auto - -# restart 100 restart1 restart2 - -run 1000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 - -@Article{Gissinger24, - author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, - title = {Type Label Framework for Bonded Force Fields in LAMMPS}, - journal = {J. Phys. Chem. B}, - year = 2024, - volume = 128, - number = 13, - pages = {3282--3297} -} - -- fix bond/react: https://reacter.org, https://doi.org/10.1016/j.polymer.2017.09.038, https://doi.org/10.1021/acs.macromol.0c02012, https://doi.org/10.1016/j.cpc.2024.109287 - -@Article{Gissinger17, - author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, - title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, - journal = {Polymer}, - year = 2017, - volume = 128, - pages = {211--217} -} - -@Article{Gissinger20, - author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, - title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, - journal = {Macromolecules}, - year = 2020, - volume = 53, - number = 22, - pages = {9953--9961} -} - -@Article{Gissinger24, - author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, - title = {Molecular Modeling of Reactive Systems with REACTER}, - journal = {Computer Physics Communications}, - year = 2024, - volume = 304, - number = 109287 -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -PPPM initialization ... - using 12-bit tables for long-range coulomb - G vector (1/distance) = 0.23408048 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.018627396 - estimated relative force accuracy = 5.6095851e-05 - using double precision KISS FFT - 3d grid and FFT values/proc = 3380 960 -Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 10 10 10 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 33.43 | 33.66 | 34.22 Mbytes - Step Temp Press Density f_myrxns:rxn1 f_myrxns:rxn2 - 0 300 357.25587 0.0034851739 0 0 - 50 618.84599 -54.277814 0.0034851739 1 0 - 100 637.6005 29.137861 0.0034851739 1 1 - 150 328.95745 9.360084 0.0034851739 1 1 - 200 350.18518 -41.575227 0.0034851739 1 1 - 250 298.3552 -38.859769 0.0034851739 1 1 - 300 305.55675 9.7354805 0.0034851739 1 1 - 350 279.89918 14.934344 0.0034851739 1 1 - 400 344.74622 -9.0836987 0.0034851739 1 1 - 450 340.16608 -1.8402841 0.0034851739 1 1 - 500 337.66172 -20.221609 0.0034851739 1 1 - 550 299.32583 -6.2997914 0.0034851739 1 1 - 600 276.11416 -1.0711094 0.0034851739 1 1 - 650 280.6316 9.5284019 0.0034851739 1 1 - 700 220.28799 5.5872302 0.0034851739 1 1 - 750 242.1958 9.2274785 0.0034851739 1 1 - 800 237.12035 17.207234 0.0034851739 1 1 - 850 242.99316 -18.656211 0.0034851739 1 1 - 900 253.14562 8.8365069 0.0034851739 1 1 - 950 209.56259 27.184259 0.0034851739 1 1 - 1000 236.86804 -27.03529 0.0034851739 1 1 -Loop time of 0.210884 on 4 procs for 1000 steps with 44 atoms - -Performance: 409.705 ns/day, 0.059 hours/ns, 4741.953 timesteps/s, 208.646 katom-step/s -87.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0016674 | 0.0050711 | 0.010487 | 5.2 | 2.40 -Bond | 0.0016081 | 0.013403 | 0.030965 | 10.8 | 6.36 -Kspace | 0.13413 | 0.15468 | 0.16819 | 3.7 | 73.35 -Neigh | 0.0006915 | 0.00071954 | 0.00073249 | 0.0 | 0.34 -Comm | 0.0047863 | 0.0058585 | 0.007688 | 1.6 | 2.78 -Output | 0.000201 | 0.00023542 | 0.00033866 | 0.0 | 0.11 -Modify | 0.022479 | 0.02522 | 0.027994 | 1.7 | 11.96 -Other | | 0.005696 | | | 2.70 - -Nlocal: 11 ave 36 max 0 min -Histogram: 2 0 1 0 0 0 0 0 0 1 -Nghost: 28.75 ave 37 max 5 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Neighs: 204.75 ave 773 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 819 -Ave neighs/atom = 18.613636 -Ave special neighs/atom = 6.4090909 -Neighbor list builds = 26 -Dangerous builds = 0 - -# write_restart restart_longrun -# write_data restart_longrun.data nofix -Total wall time: 0:00:00 diff --git a/src/label_map.cpp b/src/label_map.cpp index c05aec0d41e..59a67f1dcd8 100644 --- a/src/label_map.cpp +++ b/src/label_map.cpp @@ -577,7 +577,7 @@ int LabelMap::infer_impropertype(const std::vector &mytypes, std::a if (iorder) *iorder = {0, 1, 2, 3}; for (int j = 0; j < 4; j++) { - if (std::string(force->improper_style) == "none" || force->improper->symmatoms[j] == 0) { + if (std::string(force->improper_style) == "none" || force->improper->symmatoms[j] != 1) { for (int k = 0; k < 4; k++) { if (itypes[j] == avail_types[k]) { avail_types[k] = ""; diff --git a/src/molecule.cpp b/src/molecule.cpp index a6b513f6cf5..f6571eb846e 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -21,6 +21,7 @@ #include "domain.h" #include "error.h" #include "force.h" +#include "improper.h" #include "json.h" #include "label_map.h" #include "math_eigen.h" @@ -150,6 +151,7 @@ void Molecule::command(int narg, char **arg, int &index) if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "molecule auto", error); char *auto_arg = arg[iarg + 1]; int i = 0; + while (auto_arg[i] != '\0') { if (auto_arg[i] == 'a') auto_angleflag = 1; @@ -160,6 +162,7 @@ void Molecule::command(int narg, char **arg, int &index) else error->all(FLERR, iarg + 1, "Illegal argument '{}' for molecule auto", auto_arg); i++; } + iarg += 2; } else break; @@ -3631,7 +3634,7 @@ void Molecule::generate_angles() } } - angleflag = 1; + angleflag = tag_require = 1; } /* ---------------------------------------------------------------------- @@ -3656,14 +3659,16 @@ void Molecule::generate_dihedrals() for (atom2 = 0; atom2 < natoms; atom2++) { for (int i = 0; i < nspecial[atom2][0]; i++) { atom3 = special[atom2][i] - 1; - if (atom3 <= atom2) continue; + if (atom3 <= atom2) continue; // avoid duplicates for (int j = 0; j < nspecial[atom2][0]; j++) { atom1 = special[atom2][j] - 1; - if (atom3 == atom1) continue; + if (atom1 == atom3) continue; + if (atom1 == atom2) continue; for (int k = 0; k < nspecial[atom3][0]; k++) { atom4 = special[atom3][k] - 1; + if (atom4 == atom3) continue; if (atom4 == atom2) continue; if (atom4 == atom1) continue; @@ -3693,6 +3698,7 @@ void Molecule::generate_dihedrals() memory->create(dihedral_atom3, natoms, dihedral_per_atom, "molecule:dihedral_atom3"); memory->create(dihedral_atom4, natoms, dihedral_per_atom, "molecule:dihedral_atom4"); + ndihedraltypes = 0; for (int i = 0; i < ndihedrals; i++) { atom1 = atom1_found[i]; atom2 = atom2_found[i]; @@ -3702,8 +3708,10 @@ void Molecule::generate_dihedrals() if (!signed_itype) error->one(FLERR,"molecule auto dihedral: Unable to infer dihedral type from bonds."); itype = std::abs(signed_itype); if (signed_itype < 0) { - std::swap(atom1, atom4); - std::swap(atom2, atom3); + atom1 = atom4_found[i]; + atom2 = atom3_found[i]; + atom3 = atom2_found[i]; + atom4 = atom1_found[i]; } m = atom2 - 1; ndihedraltypes = MAX(ndihedraltypes, itype); @@ -3738,7 +3746,7 @@ void Molecule::generate_dihedrals() } } - dihedralflag = 1; + dihedralflag = tag_require = 1; } /* ---------------------------------------------------------------------- @@ -3754,6 +3762,7 @@ void Molecule::generate_impropers() int itype, signed_itype; tagint m, atom1, atom2, atom3, atom4; std::vector atom1_found, atom2_found, atom3_found, atom4_found; + std::array iorder; for (int i = 0; i < natoms; i++) { count[i] = 0; @@ -3765,6 +3774,7 @@ void Molecule::generate_impropers() atom1 = special[atom2][0] - 1; atom3 = special[atom2][1] - 1; atom4 = special[atom2][2] - 1; + count[atom2]++; if (newton_bond == 0) { count[atom1]++; @@ -3776,6 +3786,12 @@ void Molecule::generate_impropers() atom2_found.push_back(atom2 + 1); atom3_found.push_back(atom3 + 1); atom4_found.push_back(atom4 + 1); + + tagint *iptrs[4] = {&atom1_found[nimpropers - 1], &atom2_found[nimpropers - 1], &atom3_found[nimpropers - 1], &atom4_found[nimpropers - 1]}; + for (int j = 0; j < 4; j++) { + if (force->improper && force->improper->symmatoms[j] == 1) + std::swap(iptrs[1], iptrs[j]); + } } } @@ -3794,12 +3810,11 @@ void Molecule::generate_impropers() atom3 = atom3_found[i]; atom4 = atom4_found[i]; - std::array iorder; + tagint *iptrs[4] = {&atom1, &atom2, &atom3, &atom4}; signed_itype = atom->lmap->infer_impropertype(type[atom1 - 1], type[atom2 - 1], type[atom3 - 1], type[atom4 - 1], &iorder); if (!signed_itype) error->one(FLERR,"molecule auto improper: Unable to infer improper type from bonds."); itype = std::abs(signed_itype); if (signed_itype < 0) { - tagint* iptrs[4] = {&atom1, &atom2, &atom3, &atom4}; std::array tags = {atom1, atom2, atom3, atom4}; for (int iatom = 0; iatom < 4; iatom++) *iptrs[iatom] = tags[iorder[iatom]]; @@ -3838,7 +3853,7 @@ void Molecule::generate_impropers() } } - improperflag = 1; + improperflag = tag_require = 1; } /* ---------------------------------------------------------------------- From bc15feb05e873ecc62de988d01d91b637f3d62d3 Mon Sep 17 00:00:00 2001 From: Aya Salama Date: Tue, 24 Feb 2026 00:12:05 -0500 Subject: [PATCH 071/139] comments comments --- doc/src/molecule.rst | 43 +- .../tiny_epoxy_auto/in.tiny_epoxy.stabilized | 55 - .../reaction/tiny_epoxy_auto/rxn1_stp1.map | 47 - .../rxn1_stp1_post.molecule_template | 174 -- .../rxn1_stp1_pre.molecule_template | 174 -- .../reaction/tiny_epoxy_auto/rxn1_stp2.map | 47 - .../rxn1_stp2_post.molecule_template | 174 -- .../reaction/tiny_epoxy_auto/rxn2_stp1.map | 59 - .../rxn2_stp1_post.molecule_template | 229 --- .../rxn2_stp1_pre.molecule_template | 229 --- .../reaction/tiny_epoxy_auto/rxn2_stp2.map | 59 - .../rxn2_stp2_post.molecule_template | 229 --- .../reaction/tiny_epoxy_auto/tiny_epoxy.data | 1765 ----------------- .../tiny_nylon_auto/in.tiny_nylon.stabilized | 62 - ...tiny_nylon.stabilized_variable_probability | 66 - .../in.tiny_nylon.unstabilized | 59 - .../reaction/tiny_nylon_auto/rxn1_stp1_map | 35 - .../rxn1_stp1_reacted.molecule_template | 88 - .../rxn1_stp1_unreacted.molecule_template | 108 - .../reaction/tiny_nylon_auto/rxn1_stp2_map | 32 - .../rxn1_stp2_reacted.molecule_template | 93 - .../rxn1_stp2_unreacted.molecule_template | 94 - .../reaction/tiny_nylon_auto/tiny_nylon.data | 820 -------- .../in.tiny_nylon.stabilized | 8 +- .../rxn1_stp1_reacted.json | 80 - .../rxn1_stp1_unreacted.json | 65 - .../rxn1_stp2_reacted.json | 52 - .../rxn1_stp2_unreacted.json | 65 - src/molecule.cpp | 41 +- 29 files changed, 49 insertions(+), 5003 deletions(-) delete mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/in.tiny_epoxy.stabilized delete mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp1.map delete mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp1_post.molecule_template delete mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp1_pre.molecule_template delete mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp2.map delete mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp2_post.molecule_template delete mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp1.map delete mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp1_post.molecule_template delete mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp1_pre.molecule_template delete mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp2.map delete mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp2_post.molecule_template delete mode 100644 examples/PACKAGES/reaction/tiny_epoxy_auto/tiny_epoxy.data delete mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized delete mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized_variable_probability delete mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.unstabilized delete mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_map delete mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_reacted.molecule_template delete mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_unreacted.molecule_template delete mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_map delete mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_reacted.molecule_template delete mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_unreacted.molecule_template delete mode 100644 examples/PACKAGES/reaction/tiny_nylon_auto/tiny_nylon.data diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst index b1157192b6c..8d931f9924f 100644 --- a/doc/src/molecule.rst +++ b/doc/src/molecule.rst @@ -38,7 +38,9 @@ Syntax *check_labels* value = string string = string containing any of the following characters: 'b', 'a', 'd', or 'i' *auto* value = string - string = string containing any of the following characters: 'a', 'd', or 'i' + string = string containing any of the following characters: + 'a', 'd', or 'i', which will autogenerate angles, dihedrals, and + impropers, respectively Examples """""""" @@ -166,24 +168,33 @@ complex and are described on the doc page for each improper style in the `, thus binary restart files need to be converted to data files first. -The *auto* keyword allows the molecule command to generate angle, -dihedral, and/or improper data by traversing the bond graph defined in the -*Bonds* section. The *auto* value is a single string that should contain -one or more of the characters 'a', 'd', and 'i', which correspond to angles, -dihedrals, and impropers, respectively. For example, the keyword/value pair -*auto adi* will generate angle, dihedral, and improper information, while -*auto di* will only generate information for dihedrals and impropers but not -for angles. -Angles are generated from all unique 1-2-3 paths through the bond graph. Dihedrals -are generated from all unique 1-2-3-4 paths through the bond graph. Impropers -are generated from all atoms bonded to 3 neighbors. -Types for auto-generated are inferred based on the atom types of the atoms involved, -following the same hyphen-delimited naming convention required by the check_labels keyword. -If a matching type cannot be found, LAMMPS will generate an error. +The *auto* keyword allows the molecule command to generate new angles, +dihedrals, and/or impropers, and assign their angle types, dihedral +types, and/or improper types. New interactions are discovered by +traversing the bond graph defined in the *Bonds* section, and new types +are inferred using :doc:`type label`. Type labels +must be defined to use the *auto* keyword. The *auto* keyword requires +the same specific convention for the type labels format as the +*check_labels* keyword. The *auto* value is a single string that should +contain one or more of the characters 'a', 'd', and 'i', which +correspond to angles, dihedrals, and impropers, respectively. For +example, the keyword/value pair *auto adi* will generate angle, dihedral, +and improper information, while *auto di* will only generate information +for dihedrals and impropers but not for angles. +Angles are generated from all unique 1-2-3 paths through the bond +graph. Dihedrals are generated from all unique 1-2-3-4 paths through +the bond graph, as long as there are no duplicate atoms in the +dihedral. Impropers are generated from all atoms bonded to exactly +three neighbors. +Types are inferred based on the atom types of the atoms involved, +following the same hyphen-delimited naming convention required by the +check_labels keyword. If a matching type cannot be found, LAMMPS will +generate an error. .. note:: - This command requires the *Special Bonds* data to be allocated. + This command requires *Special Bonds* data to exist, which are + generated automatically by default. ---------- diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/in.tiny_epoxy.stabilized b/examples/PACKAGES/reaction/tiny_epoxy_auto/in.tiny_epoxy.stabilized deleted file mode 100644 index 94616e17619..00000000000 --- a/examples/PACKAGES/reaction/tiny_epoxy_auto/in.tiny_epoxy.stabilized +++ /dev/null @@ -1,55 +0,0 @@ -# two molecules DGEBA (diepoxy) and one DETA (linker) -# two crosslinking reactions - -units real - -boundary p p p - -atom_style full - -pair_style lj/class2 8 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -special_bonds lj/coul 0 0 1 -pair_modify tail yes mix sixthpower - -read_data tiny_epoxy.data & - extra/special/per/atom 25 - -velocity all create 300.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_pre.molecule_template auto adi -molecule mol2 rxn1_stp1_post.molecule_template auto adi -molecule mol3 rxn1_stp2_post.molecule_template auto adi -molecule mol4 rxn2_stp1_pre.molecule_template auto adi -molecule mol5 rxn2_stp1_post.molecule_template auto adi -molecule mol6 rxn2_stp2_post.molecule_template auto adi - -thermo 50 - -# dump 1 all xyz 1 test_vis.xyz -# dump_modify 1 types labels - -fix rxns all bond/react stabilization yes statted_grp .03 & - react rxn1_stp1 all 1 0.0 5 mol1 mol2 rxn1_stp1.map & - react rxn1_stp2 all 1 0.0 5 mol2 mol3 rxn1_stp2.map & - react rxn2_stp1 all 1 0.0 5 mol4 mol5 rxn2_stp1.map & - react rxn2_stp2 all 1 0.0 5 mol5 mol6 rxn2_stp2.map - - -fix 1 statted_grp_REACT nvt temp 300 300 100 - -thermo_style custom step temp f_rxns[*] -thermo_modify colname auto - -run 2000 - -# write_restart restart_longrun -# write_data restart_longrun.data nofix diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp1.map b/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp1.map deleted file mode 100644 index 9901104f035..00000000000 --- a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp1.map +++ /dev/null @@ -1,47 +0,0 @@ -this is a map file - -1 edgeIDs -31 equivalences - -InitiatorIDs - -15 -1 - -EdgeIDs - -5 - -Equivalences - -1 1 -2 2 -3 3 -4 4 -5 5 -6 6 -7 7 -8 8 -9 9 -10 10 -11 11 -12 12 -13 13 -14 14 -15 15 -16 16 -17 17 -18 18 -19 19 -20 20 -21 21 -22 22 -23 23 -24 24 -25 25 -26 26 -27 27 -28 28 -29 29 -30 30 -31 31 diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp1_post.molecule_template b/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp1_post.molecule_template deleted file mode 100644 index e4d4b32231e..00000000000 --- a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp1_post.molecule_template +++ /dev/null @@ -1,174 +0,0 @@ -rxn1_stp1_post - - 31 atoms - 30 bonds - -Coords - - 1 22.582572937 10.988183022 -5.014054298 - 2 23.904712677 10.750493050 -4.202214718 - 3 23.989171982 9.487042427 -3.323374271 - 4 24.067001343 11.723382950 -4.037434578 - 5 24.627851486 7.325302124 -3.319944382 - 6 24.554632187 8.418972015 -4.080364704 - 7 22.667762756 11.445702553 -5.999605179 - 8 21.787441254 10.247642517 -4.916974068 - 9 24.964962006 10.712682724 -4.449374199 - 10 24.616703033 9.689912796 -2.456034422 - 11 22.989313126 9.208152771 -2.991454601 - 12 18.808881760 13.758042336 -3.958724499 - 13 19.293212891 12.549682617 -3.196594477 - 14 20.810543060 12.417832375 -3.417504311 - 15 21.090192795 12.251202583 -4.891234398 - 16 17.657041550 16.437198639 -3.985224247 - 17 19.126712799 16.210239410 -4.245154381 - 18 19.589151382 14.957592964 -3.479564667 - 19 19.000432968 13.609432220 -5.041714668 - 20 18.761222839 11.614392281 -3.573184490 - 21 19.082902908 12.688992500 -2.085144520 - 22 21.202852249 11.511562347 -2.848624468 - 23 21.328481674 13.360252380 -3.038924456 - 24 19.949851990 12.199402809 -5.680355072 - 25 21.477342606 13.247442245 -5.445915222 - 26 17.080341339 15.555527687 -4.334374428 - 27 17.319831848 17.341926575 -4.532204151 - 28 19.720472336 17.115158081 -3.887564182 - 29 19.298622131 16.058658600 -5.361684799 - 30 19.410772324 15.105113029 -2.363724470 - 31 20.700162888 14.782252312 -3.666344166 - -Types - - 1 c2 - 2 c3 - 3 c2 - 4 oc - 5 cp - 6 oc - 7 hc - 8 hc - 9 hc - 10 hc - 11 hc - 12 na - 13 c2 - 14 c2 - 15 na - 16 na - 17 c2 - 18 c2 - 19 hn - 20 hc - 21 hc - 22 hc - 23 hc - 24 hn - 25 hn - 26 hn - 27 hn - 28 hc - 29 hc - 30 hc - 31 hc - -Charges - - 1 0.000000 - 2 0.000000 - 3 0.000000 - 4 0.100000 - 5 0.000000 - 6 0.000000 - 7 0.000000 - 8 0.000000 - 9 0.000000 - 10 0.000000 - 11 0.000000 - 12 0.000000 - 13 0.000000 - 14 0.000000 - 15 -0.025000 - 16 -0.025000 - 17 0.000000 - 18 0.000000 - 19 0.000000 - 20 0.000000 - 21 0.000000 - 22 0.000000 - 23 0.000000 - 24 0.000000 - 25 0.000000 - 26 0.000000 - 27 0.000000 - 28 0.000000 - 29 0.000000 - 30 0.000000 - 31 0.000000 - -Molecules - - 1 1 - 2 1 - 3 1 - 4 1 - 5 1 - 6 1 - 7 1 - 8 1 - 9 1 - 10 1 - 11 1 - 12 1 - 13 1 - 14 1 - 15 1 - 16 1 - 17 1 - 18 1 - 19 1 - 20 1 - 21 1 - 22 1 - 23 1 - 24 1 - 25 1 - 26 1 - 27 1 - 28 1 - 29 1 - 30 1 - 31 1 - -Bonds - - 1 c2-hc 1 8 - 2 c2-c3 1 2 - 3 c2-hc 1 7 - 4 c2-na 1 15 - 5 c2-c3 3 2 - 6 c3-hc 2 9 - 7 c3-oc 2 4 - 8 c2-oc 3 6 - 9 c2-hc 3 10 - 10 c2-hc 3 11 - 11 cp-oc 6 5 - 12 c2-na 13 12 - 13 c2-na 18 12 - 14 na-hn 12 19 - 15 c2-c2 13 14 - 16 c2-hc 13 20 - 17 c2-hc 13 21 - 18 c2-na 14 15 - 19 c2-hc 14 22 - 20 c2-hc 14 23 - 21 na-hn 15 24 - 22 na-hn 15 25 - 23 c2-na 17 16 - 24 na-hn 16 26 - 25 na-hn 16 27 - 26 c2-c2 17 18 - 27 c2-hc 17 28 - 28 c2-hc 17 29 - 29 c2-hc 18 30 - 30 c2-hc 18 31 - diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp1_pre.molecule_template b/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp1_pre.molecule_template deleted file mode 100644 index 2be9eac444f..00000000000 --- a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp1_pre.molecule_template +++ /dev/null @@ -1,174 +0,0 @@ -rxn1_stp1_pre - - 31 atoms - 30 bonds - -Coords - - 1 19.846881866 9.569665909 -1.229588389 - 2 21.168802261 9.331465721 -0.418038189 - 3 21.253011703 8.067935944 0.460721821 - 4 20.170442581 10.460656166 0.020691812 - 5 21.891691208 5.906195641 0.464151829 - 6 21.818471909 6.999865532 -0.296268165 - 7 19.932210922 10.027435303 -2.215008259 - 8 19.051721573 8.829115868 -1.132808328 - 9 22.229072571 9.293536186 -0.665088177 - 10 21.880441666 8.270675659 1.328161597 - 11 20.253072739 7.789125919 0.792481780 - 12 16.072589874 12.338870049 -0.174329996 - 13 16.557260513 11.130319595 0.587289989 - 14 18.074569702 10.998809814 0.366079986 - 15 18.353969574 10.832369804 -1.107720017 - 16 14.920720100 15.017820358 -0.200529993 - 17 16.390430450 14.791099548 -0.460440010 - 18 16.852979660 13.538319588 0.304870009 - 19 16.263750076 12.190560341 -1.257429957 - 20 16.025360107 10.195070267 0.210470006 - 21 16.347120285 11.269209862 1.698830009 - 22 18.467180252 10.092570305 0.934800029 - 23 18.592390060 11.941300392 0.744639993 - 24 17.843860626 9.919930458 -1.479779959 - 25 19.448190689 10.736479759 -1.267519951 - 26 14.344120026 14.136249542 -0.550130010 - 27 14.583470345 15.922760010 -0.747139990 - 28 16.984060287 15.696009636 -0.102600001 - 29 16.562419891 14.639820099 -1.577000022 - 30 16.674819946 13.685669899 1.420760036 - 31 17.963949203 13.362979889 0.117849998 - -Types - - 1 c3m - 2 c3m - 3 c2 - 4 o3e - 5 cp - 6 oc - 7 hc - 8 hc - 9 hc - 10 hc - 11 hc - 12 na - 13 c2 - 14 c2 - 15 na - 16 na - 17 c2 - 18 c2 - 19 hn - 20 hc - 21 hc - 22 hc - 23 hc - 24 hn - 25 hn - 26 hn - 27 hn - 28 hc - 29 hc - 30 hc - 31 hc - -Charges - - 1 0.000000 - 2 0.000000 - 3 0.000000 - 4 0.100000 - 5 0.000000 - 6 0.000000 - 7 0.000000 - 8 0.000000 - 9 0.000000 - 10 0.000000 - 11 0.000000 - 12 0.000000 - 13 0.000000 - 14 0.000000 - 15 -0.025000 - 16 -0.025000 - 17 0.000000 - 18 0.000000 - 19 0.000000 - 20 0.000000 - 21 0.000000 - 22 0.000000 - 23 0.000000 - 24 0.000000 - 25 0.000000 - 26 0.000000 - 27 0.000000 - 28 0.000000 - 29 0.000000 - 30 0.000000 - 31 0.000000 - -Molecules - - 1 1 - 2 1 - 3 1 - 4 1 - 5 1 - 6 1 - 7 1 - 8 1 - 9 1 - 10 1 - 11 1 - 12 1 - 13 1 - 14 1 - 15 1 - 16 1 - 17 1 - 18 1 - 19 1 - 20 1 - 21 1 - 22 1 - 23 1 - 24 1 - 25 1 - 26 1 - 27 1 - 28 1 - 29 1 - 30 1 - 31 1 - -Bonds - - 1 c3m-hc 1 8 - 2 c3m-o3e 1 4 - 3 c3m-c3m 1 2 - 4 c3m-hc 1 7 - 5 c3m-o3e 2 4 - 6 c3m-c2 2 3 - 7 c3m-hc 2 9 - 8 c2-oc 3 6 - 9 c2-hc 3 10 - 10 c2-hc 3 11 - 11 cp-oc 5 6 - 12 c2-na 13 12 - 13 c2-na 18 12 - 14 na-hn 12 19 - 15 c2-c2 13 14 - 16 c2-hc 13 20 - 17 c2-hc 13 21 - 18 c2-na 14 15 - 19 c2-hc 14 22 - 20 c2-hc 14 23 - 21 na-hn 15 24 - 22 na-hn 15 25 - 23 c2-na 17 16 - 24 na-hn 16 26 - 25 na-hn 16 27 - 26 c2-c2 17 18 - 27 c2-hc 17 28 - 28 c2-hc 17 29 - 29 c2-hc 18 30 - 30 c2-hc 18 31 - diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp2.map b/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp2.map deleted file mode 100644 index b83dbaf6c9b..00000000000 --- a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp2.map +++ /dev/null @@ -1,47 +0,0 @@ -this is a map file - -1 edgeIDs -31 equivalences - -InitiatorIDs - -4 -25 - -EdgeIDs - -5 - -Equivalences - -1 1 -2 2 -3 3 -4 4 -5 5 -6 6 -7 7 -8 8 -9 9 -10 10 -11 11 -12 12 -13 13 -14 14 -15 15 -16 16 -17 17 -18 18 -19 19 -20 20 -21 21 -22 22 -23 23 -24 24 -25 25 -26 26 -27 27 -28 28 -29 29 -30 30 -31 31 diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp2_post.molecule_template b/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp2_post.molecule_template deleted file mode 100644 index f6e2f4fd241..00000000000 --- a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn1_stp2_post.molecule_template +++ /dev/null @@ -1,174 +0,0 @@ -rxn1_stp2_post - - 31 atoms - 30 bonds - -Coords - - 1 19.846410751 9.569080353 -1.229959965 - 2 21.168550491 9.331390381 -0.418119997 - 3 21.253009796 8.067939758 0.460720003 - 4 21.330839157 10.304280281 -0.253340006 - 5 21.891689301 5.906199932 0.464150012 - 6 21.818470001 6.999869823 -0.296270013 - 7 19.931600571 10.026599884 -2.215509892 - 8 19.051279068 8.828539848 -1.132879972 - 9 22.228799820 9.293580055 -0.665279984 - 10 21.880540848 8.270810127 1.328060031 - 11 20.253150940 7.789050102 0.792639971 - 12 16.072719574 12.338939667 -0.174630001 - 13 16.557050705 11.130579948 0.587499976 - 14 18.074380875 10.998729706 0.366589993 - 15 18.354030609 10.832099915 -1.107139945 - 16 14.920880318 15.018099785 -0.201130003 - 17 16.390550613 14.791139603 -0.461059988 - 18 16.852989197 13.538490295 0.304529995 - 19 16.264270782 12.190329552 -1.257619977 - 20 16.025060654 10.195289612 0.210910007 - 21 16.346740723 11.269889832 1.698950052 - 22 18.466690063 10.092459679 0.935469985 - 23 18.592319489 11.941149712 0.745169997 - 24 17.213689804 10.780300140 -1.896260023 - 25 20.881860733 11.302060127 -0.773029983 - 26 14.344180107 14.136429787 -0.550279975 - 27 14.583669662 15.922829628 -0.748109996 - 28 16.984310150 15.696060181 -0.103469998 - 29 16.562459946 14.639559746 -1.577589989 - 30 16.674610138 13.686010361 1.420369983 - 31 17.964000702 13.363149643 0.117749996 - -Types - - 1 c2 - 2 c3 - 3 c2 - 4 oc - 5 cp - 6 oc - 7 hc - 8 hc - 9 hc - 10 hc - 11 hc - 12 na - 13 c2 - 14 c2 - 15 na - 16 na - 17 c2 - 18 c2 - 19 hn - 20 hc - 21 hc - 22 hc - 23 hc - 24 hn - 25 ho - 26 hn - 27 hn - 28 hc - 29 hc - 30 hc - 31 hc - -Charges - - 1 0.000000 - 2 0.000000 - 3 0.000000 - 4 0.100000 - 5 0.000000 - 6 0.000000 - 7 0.000000 - 8 0.000000 - 9 0.000000 - 10 0.000000 - 11 0.000000 - 12 0.000000 - 13 0.000000 - 14 0.000000 - 15 -0.025000 - 16 -0.025000 - 17 0.000000 - 18 0.000000 - 19 0.000000 - 20 0.000000 - 21 0.000000 - 22 0.000000 - 23 0.000000 - 24 0.000000 - 25 0.000000 - 26 0.000000 - 27 0.000000 - 28 0.000000 - 29 0.000000 - 30 0.000000 - 31 0.000000 - -Molecules - - 1 1 - 2 1 - 3 1 - 4 1 - 5 1 - 6 1 - 7 1 - 8 1 - 9 1 - 10 1 - 11 1 - 12 1 - 13 1 - 14 1 - 15 1 - 16 1 - 17 1 - 18 1 - 19 1 - 20 1 - 21 1 - 22 1 - 23 1 - 24 1 - 25 1 - 26 1 - 27 1 - 28 1 - 29 1 - 30 1 - 31 1 - -Bonds - - 1 c2-hc 1 8 - 2 c2-c3 1 2 - 3 c2-hc 1 7 - 4 c2-na 1 15 - 5 c2-c3 3 2 - 6 c3-hc 2 9 - 7 c3-oc 2 4 - 8 c2-oc 3 6 - 9 c2-hc 3 10 - 10 c2-hc 3 11 - 11 oc-ho 4 25 - 12 cp-oc 6 5 - 13 c2-na 13 12 - 14 c2-na 18 12 - 15 na-hn 12 19 - 16 c2-c2 13 14 - 17 c2-hc 13 20 - 18 c2-hc 13 21 - 19 c2-na 14 15 - 20 c2-hc 14 22 - 21 c2-hc 14 23 - 22 na-hn 15 24 - 23 c2-na 17 16 - 24 na-hn 16 26 - 25 na-hn 16 27 - 26 c2-c2 17 18 - 27 c2-hc 17 28 - 28 c2-hc 17 29 - 29 c2-hc 18 30 - 30 c2-hc 18 31 - diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp1.map b/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp1.map deleted file mode 100644 index 46b916c2eeb..00000000000 --- a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp1.map +++ /dev/null @@ -1,59 +0,0 @@ -this is a map file - -2 edgeIDs -42 equivalences - -InitiatorIDs - -15 -32 - -EdgeIDs - -5 -36 - -Equivalences - -1 1 -2 2 -3 3 -4 4 -5 5 -6 6 -7 7 -8 8 -9 9 -10 10 -11 11 -12 12 -13 13 -14 14 -15 15 -16 16 -17 17 -18 18 -19 19 -20 20 -21 21 -22 22 -23 23 -24 24 -25 25 -26 26 -27 27 -28 28 -29 29 -30 30 -31 31 -32 32 -33 33 -34 34 -35 35 -36 36 -37 37 -38 38 -39 39 -40 40 -41 41 -42 42 diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp1_post.molecule_template b/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp1_post.molecule_template deleted file mode 100644 index ac03f7451d5..00000000000 --- a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp1_post.molecule_template +++ /dev/null @@ -1,229 +0,0 @@ -rxn2_stp1_post - - 42 atoms - 41 bonds - -Coords - - 1 19.846410751 9.569080353 -1.229959965 - 2 21.168550491 9.331390381 -0.418119997 - 3 21.253009796 8.067939758 0.460720003 - 4 21.330839157 10.304280281 -0.253340006 - 5 21.891689301 5.906199932 0.464150012 - 6 21.818470001 6.999869823 -0.296270013 - 7 19.931600571 10.026599884 -2.215509892 - 8 19.051279068 8.828539848 -1.132879972 - 9 22.228799820 9.293580055 -0.665279984 - 10 21.880540848 8.270810127 1.328060031 - 11 20.253150940 7.789050102 0.792639971 - 12 16.072719574 12.338939667 -0.174630001 - 13 16.557050705 11.130579948 0.587499976 - 14 18.074380875 10.998729706 0.366589993 - 15 18.354030609 10.832099915 -1.107139945 - 16 14.920880318 15.018099785 -0.201130003 - 17 16.390550613 14.791139603 -0.461059988 - 18 16.852989197 13.538490295 0.304529995 - 19 16.264270782 12.190329552 -1.257619977 - 20 16.025060654 10.195289612 0.210910007 - 21 16.346740723 11.269889832 1.698950052 - 22 18.466690063 10.092459679 0.935469985 - 23 18.592319489 11.941149712 0.745169997 - 24 17.213689804 10.780300140 -1.896260023 - 25 20.881860733 11.302060127 -0.773029983 - 26 14.344180107 14.136429787 -0.550279975 - 27 14.583669662 15.922829628 -0.748109996 - 28 16.984310150 15.696060181 -0.103469998 - 29 16.562459946 14.639559746 -1.577589989 - 30 16.674610138 13.686010361 1.420369983 - 31 17.964000702 13.363149643 0.117749996 - 32 18.680189133 9.134389877 -4.183100224 - 33 18.099750519 8.263649940 -5.342999935 - 34 19.081829071 7.609610081 -6.334179878 - 35 17.971729279 9.827679634 -5.367080212 - 36 20.263879776 5.733600140 -6.736780167 - 37 19.414030075 6.299980164 -5.878960133 - 38 18.194740295 9.091640472 -3.210949898 - 39 19.788940430 9.208559990 -4.119639874 - 40 17.399309158 7.432219982 -5.407800198 - 41 18.616249084 7.545569897 -7.316909790 - 42 19.987049103 8.212499619 -6.399400234 - -Types - - 1 c2 - 2 c3 - 3 c2 - 4 oc - 5 cp - 6 oc - 7 hc - 8 hc - 9 hc - 10 hc - 11 hc - 12 na - 13 c2 - 14 c2 - 15 na - 16 na - 17 c2 - 18 c2 - 19 hn - 20 hc - 21 hc - 22 hc - 23 hc - 24 hn - 25 ho - 26 hn - 27 hn - 28 hc - 29 hc - 30 hc - 31 hc - 32 c2 - 33 c3 - 34 c2 - 35 oc - 36 cp - 37 oc - 38 hc - 39 hc - 40 hc - 41 hc - 42 hc - -Charges - - 1 0.000000 - 2 0.000000 - 3 0.000000 - 4 0.100000 - 5 0.000000 - 6 0.000000 - 7 0.000000 - 8 0.000000 - 9 0.000000 - 10 0.000000 - 11 0.000000 - 12 0.000000 - 13 0.000000 - 14 0.000000 - 15 -0.025000 - 16 -0.025000 - 17 0.000000 - 18 0.000000 - 19 0.000000 - 20 0.000000 - 21 0.000000 - 22 0.000000 - 23 0.000000 - 24 0.000000 - 25 0.000000 - 26 0.000000 - 27 0.000000 - 28 0.000000 - 29 0.000000 - 30 0.000000 - 31 0.000000 - 32 0.000000 - 33 0.000000 - 34 0.000000 - 35 0.100000 - 36 0.000000 - 37 0.000000 - 38 0.000000 - 39 0.000000 - 40 0.000000 - 41 0.000000 - 42 0.000000 - -Molecules - - 1 1 - 2 1 - 3 1 - 4 1 - 5 1 - 6 1 - 7 1 - 8 1 - 9 1 - 10 1 - 11 1 - 12 1 - 13 1 - 14 1 - 15 1 - 16 1 - 17 1 - 18 1 - 19 1 - 20 1 - 21 1 - 22 1 - 23 1 - 24 1 - 25 1 - 26 1 - 27 1 - 28 1 - 29 1 - 30 1 - 31 1 - 32 1 - 33 1 - 34 1 - 35 1 - 36 1 - 37 1 - 38 1 - 39 1 - 40 1 - 41 1 - 42 1 - -Bonds - - 1 c2-hc 1 8 - 2 c2-c3 1 2 - 3 c2-hc 1 7 - 4 c2-na 1 15 - 5 c2-c3 3 2 - 6 c3-hc 2 9 - 7 c3-oc 2 4 - 8 c2-oc 3 6 - 9 c2-hc 3 10 - 10 c2-hc 3 11 - 11 oc-ho 4 25 - 12 cp-oc 6 5 - 13 c2-na 13 12 - 14 c2-na 18 12 - 15 na-hn 12 19 - 16 c2-c2 13 14 - 17 c2-hc 13 20 - 18 c2-hc 13 21 - 19 c2-na 14 15 - 20 c2-hc 14 22 - 21 c2-hc 14 23 - 22 na-hn 15 24 - 23 c2-na 32 15 - 24 c2-na 17 16 - 25 na-hn 16 26 - 26 na-hn 16 27 - 27 c2-c2 17 18 - 28 c2-hc 17 28 - 29 c2-hc 17 29 - 30 c2-hc 18 30 - 31 c2-hc 18 31 - 32 c2-hc 32 39 - 33 c2-c3 32 33 - 34 c2-hc 32 38 - 35 c3-oc 33 35 - 36 c2-c3 34 33 - 37 c3-hc 33 40 - 38 c2-oc 34 37 - 39 c2-hc 34 41 - 40 c2-hc 34 42 - 41 cp-oc 37 36 - diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp1_pre.molecule_template b/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp1_pre.molecule_template deleted file mode 100644 index 77a619fb4ff..00000000000 --- a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp1_pre.molecule_template +++ /dev/null @@ -1,229 +0,0 @@ -rxn2_stp1_pre - - 42 atoms - 41 bonds - -Coords - - 1 19.846410751 9.569080353 -1.229959965 - 2 21.168550491 9.331390381 -0.418119997 - 3 21.253009796 8.067939758 0.460720003 - 4 21.330839157 10.304280281 -0.253340006 - 5 21.891689301 5.906199932 0.464150012 - 6 21.818470001 6.999869823 -0.296270013 - 7 19.931600571 10.026599884 -2.215509892 - 8 19.051279068 8.828539848 -1.132879972 - 9 22.228799820 9.293580055 -0.665279984 - 10 21.880540848 8.270810127 1.328060031 - 11 20.253150940 7.789050102 0.792639971 - 12 16.072719574 12.338939667 -0.174630001 - 13 16.557050705 11.130579948 0.587499976 - 14 18.074380875 10.998729706 0.366589993 - 15 18.354030609 10.832099915 -1.107139945 - 16 14.920880318 15.018099785 -0.201130003 - 17 16.390550613 14.791139603 -0.461059988 - 18 16.852989197 13.538490295 0.304529995 - 19 16.264270782 12.190329552 -1.257619977 - 20 16.025060654 10.195289612 0.210910007 - 21 16.346740723 11.269889832 1.698950052 - 22 18.466690063 10.092459679 0.935469985 - 23 18.592319489 11.941149712 0.745169997 - 24 17.213689804 10.780300140 -1.896260023 - 25 20.881860733 11.302060127 -0.773029983 - 26 14.344180107 14.136429787 -0.550279975 - 27 14.583669662 15.922829628 -0.748109996 - 28 16.984310150 15.696060181 -0.103469998 - 29 16.562459946 14.639559746 -1.577589989 - 30 16.674610138 13.686010361 1.420369983 - 31 17.964000702 13.363149643 0.117749996 - 32 18.703359604 9.118829727 -4.174240112 - 33 18.099750519 8.263649940 -5.342999935 - 34 19.081829071 7.609610081 -6.334179878 - 35 17.971729279 9.827679634 -5.367080212 - 36 20.263879776 5.733600140 -6.736780167 - 37 19.414030075 6.299980164 -5.878960133 - 38 18.194740295 9.091640472 -3.210949898 - 39 19.788940430 9.208559990 -4.119639874 - 40 17.399309158 7.432219982 -5.407800198 - 41 18.616249084 7.545569897 -7.316909790 - 42 19.987049103 8.212499619 -6.399400234 - -Types - - 1 c2 - 2 c3 - 3 c2 - 4 oc - 5 cp - 6 oc - 7 hc - 8 hc - 9 hc - 10 hc - 11 hc - 12 na - 13 c2 - 14 c2 - 15 na - 16 na - 17 c2 - 18 c2 - 19 hn - 20 hc - 21 hc - 22 hc - 23 hc - 24 hn - 25 ho - 26 hn - 27 hn - 28 hc - 29 hc - 30 hc - 31 hc - 32 c3m - 33 c3m - 34 c2 - 35 o3e - 36 cp - 37 oc - 38 hc - 39 hc - 40 hc - 41 hc - 42 hc - -Charges - - 1 0.000000 - 2 0.000000 - 3 0.000000 - 4 0.100000 - 5 0.000000 - 6 0.000000 - 7 0.000000 - 8 0.000000 - 9 0.000000 - 10 0.000000 - 11 0.000000 - 12 0.000000 - 13 0.000000 - 14 0.000000 - 15 -0.025000 - 16 -0.025000 - 17 0.000000 - 18 0.000000 - 19 0.000000 - 20 0.000000 - 21 0.000000 - 22 0.000000 - 23 0.000000 - 24 0.000000 - 25 0.000000 - 26 0.000000 - 27 0.000000 - 28 0.000000 - 29 0.000000 - 30 0.000000 - 31 0.000000 - 32 0.000000 - 33 0.000000 - 34 0.000000 - 35 0.100000 - 36 0.000000 - 37 0.000000 - 38 0.000000 - 39 0.000000 - 40 0.000000 - 41 0.000000 - 42 0.000000 - -Molecules - - 1 1 - 2 1 - 3 1 - 4 1 - 5 1 - 6 1 - 7 1 - 8 1 - 9 1 - 10 1 - 11 1 - 12 1 - 13 1 - 14 1 - 15 1 - 16 1 - 17 1 - 18 1 - 19 1 - 20 1 - 21 1 - 22 1 - 23 1 - 24 1 - 25 1 - 26 1 - 27 1 - 28 1 - 29 1 - 30 1 - 31 1 - 32 1 - 33 1 - 34 1 - 35 1 - 36 1 - 37 1 - 38 1 - 39 1 - 40 1 - 41 1 - 42 1 - -Bonds - - 1 c2-hc 1 8 - 2 c2-c3 1 2 - 3 c2-hc 1 7 - 4 c2-na 1 15 - 5 c2-c3 3 2 - 6 c3-hc 2 9 - 7 c3-oc 2 4 - 8 c2-oc 3 6 - 9 c2-hc 3 10 - 10 c2-hc 3 11 - 11 oc-ho 4 25 - 12 cp-oc 6 5 - 13 c2-na 13 12 - 14 c2-na 18 12 - 15 na-hn 12 19 - 16 c2-c2 13 14 - 17 c2-hc 13 20 - 18 c2-hc 13 21 - 19 c2-na 14 15 - 20 c2-hc 14 22 - 21 c2-hc 14 23 - 22 na-hn 15 24 - 23 c2-na 17 16 - 24 na-hn 16 26 - 25 na-hn 16 27 - 26 c2-c2 17 18 - 27 c2-hc 17 28 - 28 c2-hc 17 29 - 29 c2-hc 18 30 - 30 c2-hc 18 31 - 31 c3m-hc 39 32 - 32 c3m-o3e 32 35 - 33 c3m-c3m 32 33 - 34 c3m-hc 38 32 - 35 c3m-o3e 33 35 - 36 c3m-c2 34 33 - 37 c3m-hc 40 33 - 38 c2-oc 34 37 - 39 c2-hc 34 41 - 40 c2-hc 34 42 - 41 cp-oc 37 36 - diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp2.map b/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp2.map deleted file mode 100644 index 0d23a884e72..00000000000 --- a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp2.map +++ /dev/null @@ -1,59 +0,0 @@ -this is a map file - -2 edgeIDs -42 equivalences - -InitiatorIDs - -35 -24 - -EdgeIDs - -5 -36 - -Equivalences - -1 1 -2 2 -3 3 -4 4 -5 5 -6 6 -7 7 -8 8 -9 9 -10 10 -11 11 -12 12 -13 13 -14 14 -15 15 -16 16 -17 17 -18 18 -19 19 -20 20 -21 21 -22 22 -23 23 -24 24 -25 25 -26 26 -27 27 -28 28 -29 29 -30 30 -31 31 -32 32 -33 33 -34 34 -35 35 -36 36 -37 37 -38 38 -39 39 -40 40 -41 41 -42 42 diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp2_post.molecule_template b/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp2_post.molecule_template deleted file mode 100644 index e049d6e4428..00000000000 --- a/examples/PACKAGES/reaction/tiny_epoxy_auto/rxn2_stp2_post.molecule_template +++ /dev/null @@ -1,229 +0,0 @@ -rxn2_stp2_post - - 42 atoms - 41 bonds - -Coords - - 1 19.846410751 9.569080353 -1.229959965 - 2 21.168550491 9.331390381 -0.418119997 - 3 21.253009796 8.067939758 0.460720003 - 4 21.330839157 10.304280281 -0.253340006 - 5 21.891689301 5.906199932 0.464150012 - 6 21.818470001 6.999869823 -0.296270013 - 7 19.931600571 10.026599884 -2.215509892 - 8 19.051279068 8.828539848 -1.132879972 - 9 22.228799820 9.293580055 -0.665279984 - 10 21.880540848 8.270810127 1.328060031 - 11 20.253150940 7.789050102 0.792639971 - 12 16.072719574 12.338939667 -0.174630001 - 13 16.557050705 11.130579948 0.587499976 - 14 18.074380875 10.998729706 0.366589993 - 15 18.354030609 10.832099915 -1.107139945 - 16 14.920880318 15.018099785 -0.201130003 - 17 16.390550613 14.791139603 -0.461059988 - 18 16.852989197 13.538490295 0.304529995 - 19 16.264270782 12.190329552 -1.257619977 - 20 16.025060654 10.195289612 0.210910007 - 21 16.346740723 11.269889832 1.698950052 - 22 18.466690063 10.092459679 0.935469985 - 23 18.592319489 11.941149712 0.745169997 - 24 16.017490387 9.805709839 -4.329880238 - 25 20.881860733 11.302060127 -0.773029983 - 26 14.344180107 14.136429787 -0.550279975 - 27 14.583669662 15.922829628 -0.748109996 - 28 16.984310150 15.696060181 -0.103469998 - 29 16.562459946 14.639559746 -1.577589989 - 30 16.674610138 13.686010361 1.420369983 - 31 17.964000702 13.363149643 0.117749996 - 32 18.680189133 9.134389877 -4.183100224 - 33 18.099750519 8.263649940 -5.342999935 - 34 19.081829071 7.609610081 -6.334179878 - 35 17.971729279 9.827679634 -5.367080212 - 36 20.263879776 5.733600140 -6.736780167 - 37 19.414030075 6.299980164 -5.878960133 - 38 18.194740295 9.091640472 -3.210949898 - 39 19.788940430 9.208559990 -4.119639874 - 40 17.399309158 7.432219982 -5.407800198 - 41 18.616249084 7.545569897 -7.316909790 - 42 19.987049103 8.212499619 -6.399400234 - -Types - - 1 c2 - 2 c3m - 3 c2 - 4 oc - 5 cp - 6 oc - 7 hc - 8 hc - 9 hc - 10 hc - 11 hc - 12 na - 13 c2 - 14 c2 - 15 na - 16 na - 17 c2 - 18 c2 - 19 hn - 20 hc - 21 hc - 22 hc - 23 hc - 24 ho - 25 ho - 26 hn - 27 hn - 28 hc - 29 hc - 30 hc - 31 hc - 32 c2 - 33 c3 - 34 c2 - 35 oc - 36 cp - 37 oc - 38 hc - 39 hc - 40 hc - 41 hc - 42 hc - -Charges - - 1 0.000000 - 2 0.000000 - 3 0.000000 - 4 0.100000 - 5 0.000000 - 6 0.000000 - 7 0.000000 - 8 0.000000 - 9 0.000000 - 10 0.000000 - 11 0.000000 - 12 0.000000 - 13 0.000000 - 14 0.000000 - 15 -0.025000 - 16 -0.025000 - 17 0.000000 - 18 0.000000 - 19 0.000000 - 20 0.000000 - 21 0.000000 - 22 0.000000 - 23 0.000000 - 24 0.000000 - 25 0.000000 - 26 0.000000 - 27 0.000000 - 28 0.000000 - 29 0.000000 - 30 0.000000 - 31 0.000000 - 32 0.000000 - 33 0.000000 - 34 0.000000 - 35 0.100000 - 36 0.000000 - 37 0.000000 - 38 0.000000 - 39 0.000000 - 40 0.000000 - 41 0.000000 - 42 0.000000 - -Molecules - - 1 1 - 2 1 - 3 1 - 4 1 - 5 1 - 6 1 - 7 1 - 8 1 - 9 1 - 10 1 - 11 1 - 12 1 - 13 1 - 14 1 - 15 1 - 16 1 - 17 1 - 18 1 - 19 1 - 20 1 - 21 1 - 22 1 - 23 1 - 24 1 - 25 1 - 26 1 - 27 1 - 28 1 - 29 1 - 30 1 - 31 1 - 32 1 - 33 1 - 34 1 - 35 1 - 36 1 - 37 1 - 38 1 - 39 1 - 40 1 - 41 1 - 42 1 - -Bonds - - 1 c2-hc 1 8 - 2 c3m-c2 1 2 - 3 c2-hc 1 7 - 4 c2-na 1 15 - 5 c3m-c2 3 2 - 6 c3m-hc 2 9 - 7 c3m-oc 2 4 - 8 c2-oc 3 6 - 9 c2-hc 3 10 - 10 c2-hc 3 11 - 11 oc-ho 4 25 - 12 cp-oc 6 5 - 13 c2-na 13 12 - 14 c2-na 18 12 - 15 na-hn 12 19 - 16 c2-c2 13 14 - 17 c2-hc 13 20 - 18 c2-hc 13 21 - 19 c2-na 14 15 - 20 c2-hc 14 22 - 21 c2-hc 14 23 - 22 c2-na 32 15 - 23 c2-na 17 16 - 24 na-hn 16 26 - 25 na-hn 16 27 - 26 c2-c2 17 18 - 27 c2-hc 17 28 - 28 c2-hc 17 29 - 29 c2-hc 18 30 - 30 c2-hc 18 31 - 31 oc-ho 35 24 - 32 c2-hc 32 39 - 33 c2-c3 32 33 - 34 c2-hc 32 38 - 35 c3-oc 35 33 - 36 c2-c3 34 33 - 37 c3-hc 40 33 - 38 c2-oc 34 37 - 39 c2-hc 34 41 - 40 c2-hc 34 42 - 41 cp-oc 37 36 - diff --git a/examples/PACKAGES/reaction/tiny_epoxy_auto/tiny_epoxy.data b/examples/PACKAGES/reaction/tiny_epoxy_auto/tiny_epoxy.data deleted file mode 100644 index 90c074fde0b..00000000000 --- a/examples/PACKAGES/reaction/tiny_epoxy_auto/tiny_epoxy.data +++ /dev/null @@ -1,1765 +0,0 @@ -# two molecules DGEBA (diepoxy) and one DETA (linker) - -118 atoms -123 bonds -221 angles -302 dihedrals -115 impropers -11 atom types -19 bond types -50 angle types -66 dihedral types -22 improper types -10 30 xlo xhi --10 20 ylo yhi --15 10 zlo zhi - -Atom Type Labels - -1 c2 -2 c3m -3 o3e -4 cp -5 c -6 c3 -7 oc -8 hc -9 na -10 hn -11 ho - -Bond Type Labels - -1 c2-hc -2 c3m-c2 -3 c2-oc -4 c3m-o3e -5 c3m-c3m -6 c3m-hc -7 cp-cp -8 cp-oc -9 cp-hc -10 cp-c -11 c-c3 -12 c3-hc -13 c2-na -14 na-hn -15 c2-c2 -16 c2-c3 -17 c3-oc -18 oc-ho -19 c3m-oc - -Angle Type Labels - -1 c3m-c2-hc -2 hc-c2-hc -3 oc-c2-hc -4 c3m-c2-oc -5 c2-c3m-o3e -6 c2-c3m-c3m -7 c2-c3m-hc -8 c3m-c3m-o3e -9 o3e-c3m-hc -10 c3m-c3m-hc -11 hc-c3m-hc -12 c3m-o3e-c3m -13 cp-cp-cp -14 cp-cp-oc -15 cp-cp-hc -16 cp-cp-c -17 cp-c-c3 -18 cp-c-cp -19 c3-c-c3 -20 c-c3-hc -21 hc-c3-hc -22 c2-oc-cp -23 c2-na-c2 -24 c2-na-hn -25 c2-c2-na -26 hc-c2-na -27 c2-c2-hc -28 hn-na-hn -29 c3m-c3m-c2 -30 c3-c2-hc -31 c3-c2-na -32 c2-c3-c2 -33 c2-c3-hc -34 c2-c3-oc -35 oc-c3-hc -36 c3-c2-oc -37 c3-oc-ho -38 hc-c3m-o3e -39 hc-c3m-c3m -40 oc-c2-c3m -41 hc-c2-c3m -42 c3m-c2-na -43 c2-c3m-c2 -44 c2-c3m-oc -45 oc-c3m-hc -46 c3m-oc-ho -47 na-c2-c3 -48 hc-c2-c3 -49 oc-c2-c3 -50 ho-oc-c3 - -Dihedral Type Labels - -1 hc-c2-c3m-o3e -2 hc-c2-c3m-c3m -3 hc-c2-c3m-hc -4 oc-c2-c3m-o3e -5 oc-c2-c3m-c3m -6 oc-c2-c3m-hc -7 hc-c2-oc-cp -8 c3m-c2-oc-cp -9 c2-c3m-o3e-c3m -10 hc-c3m-o3e-c3m -11 c2-c3m-c3m-o3e -12 c2-c3m-c3m-hc -13 o3e-c3m-c3m-hc -14 hc-c3m-c3m-hc -15 cp-cp-cp-cp -16 cp-cp-cp-hc -17 cp-cp-cp-oc -18 oc-cp-cp-hc -19 cp-cp-oc-c2 -20 hc-cp-cp-hc -21 cp-cp-cp-c -22 c-cp-cp-hc -23 cp-cp-c-c3 -24 cp-cp-c-cp -25 cp-c-c3-hc -26 c3-c-c3-hc -27 c2-c2-na-c2 -28 hc-c2-na-c2 -29 c2-c2-na-hn -30 hc-c2-na-hn -31 na-c2-c2-na -32 hc-c2-c2-na -33 hc-c2-c2-hc -34 c3m-c3m-c2-oc -35 c3m-c3m-c2-hc -36 o3e-c3m-c2-oc -37 o3e-c3m-c2-hc -38 hc-c3m-c2-oc -39 hc-c3m-c2-hc -40 hc-c2-c3-c2 -41 hc-c2-c3-hc -42 hc-c2-c3-oc -43 na-c2-c3-c2 -44 na-c2-c3-hc -45 na-c2-c3-oc -46 c3-c2-na-c2 -47 c3-c2-na-hn -48 oc-c2-c3-c2 -49 oc-c2-c3-hc -50 oc-c2-c3-oc -51 c3-c2-oc-cp -52 c2-c3-oc-ho -53 hc-c3-oc-ho -54 hc-c3m-c3m-o3e -55 hc-c2-c3m-c2 -56 hc-c2-c3m-oc -57 na-c2-c3m-c2 -58 na-c2-c3m-hc -59 na-c2-c3m-oc -60 c3m-c2-na-c2 -61 oc-c2-c3m-c2 -62 oc-c2-c3m-oc -63 c2-c3m-oc-ho -64 hc-c3m-oc-ho -65 ho-oc-c3-c2 -66 ho-oc-c3-hc - -Improper Type Labels - -1 cp-cp-cp-oc -2 cp-cp-cp-hc -3 cp-cp-cp-c -4 c2-na-c2-hn -5 c2-na-hn-hn -6 zero6 -7 zero7 -8 zero8 -9 zero9 -10 zero10 -11 zero11 -12 zero12 -13 zero13 -14 zero14 -15 zero15 -16 zero16 -17 zero17 -18 zero18 -19 zero19 -20 zero20 -21 zero21 -22 c2-na-c2-c2 - -Masses - -1 12.011150 -2 12.011150 -3 15.999400 -4 12.011150 -5 12.011150 -6 12.011150 -7 15.999400 -8 1.007970 -9 14.006700 -10 1.007970 -11 1.007970 - -Pair Coeffs # lj/class2/coul/long - -1 0.0540000000 4.0100000000 -2 0.0540000000 4.0100000000 -3 0.2400000000 3.5350000000 -4 0.0640000000 4.0100000000 -5 0.0540000000 4.0100000000 -6 0.0540000000 4.0100000000 -7 0.2400000000 3.5350000000 -8 0.0200000000 2.7000000000 -9 0.0650000000 4.0700000000 -10 0.0130000000 1.0980000000 -11 0.0130000000 1.0980000000 - -Bond Coeffs # class2 - -1 1.1010 345.0000 -691.8900 844.6000 -2 1.5300 299.6700 -501.7700 679.8100 -3 1.4200 400.3954 -835.1951 1313.0142 -4 1.4200 400.3954 -835.1951 1313.0142 -5 1.5300 299.6700 -501.7700 679.8100 -6 1.1010 345.0000 -691.8900 844.6000 -7 1.4170 470.8361 -627.6179 1327.6345 -8 1.3768 428.8798 -738.2351 1114.9655 -9 1.0982 372.8251 -803.4526 894.3173 -10 1.5010 321.9021 -521.8208 572.1628 -11 1.5300 299.6700 -501.7700 679.8100 -12 1.1010 345.0000 -691.8900 844.6000 -13 1.4570 365.8052 -699.6368 998.4842 -14 1.0060 466.7400 -1073.6018 1251.1056 -15 1.5300 299.6700 -501.7700 679.8100 -16 1.5300 299.6700 -501.7700 679.8100 -17 1.4200 400.3954 -835.1951 1313.0142 -18 0.9650 532.5062 -1282.9050 2004.7658 -19 1.4200 400.3954 -835.1951 1313.0142 - -Angle Coeffs # class2 - -1 110.7700 41.4530 -10.6040 5.1290 -2 107.6600 39.6410 -12.9210 -2.4318 -3 108.7280 58.5446 -10.8088 -12.4006 -4 111.2700 54.5381 -8.3642 -13.0838 -5 111.2700 54.5381 -8.3642 -13.0838 -6 112.6700 39.5160 -7.4430 -9.5583 -7 110.7700 41.4530 -10.6040 5.1290 -8 111.2700 54.5381 -8.3642 -13.0838 -9 108.7280 58.5446 -10.8088 -12.4006 -10 110.7700 41.4530 -10.6040 5.1290 -11 107.6600 39.6410 -12.9210 -2.4318 -12 104.5000 35.7454 -10.0067 -6.2729 -13 118.9000 61.0226 -34.9931 0.0000 -14 123.4200 73.6781 -21.6787 0.0000 -15 117.9400 35.1558 -12.4682 0.0000 -16 120.0500 44.7148 -22.7352 0.0000 -17 108.4000 43.9594 -8.3924 -9.3379 -18 111.0000 44.3234 -9.4454 0.0000 -19 112.6700 39.5160 -7.4430 -9.5583 -20 110.7700 41.4530 -10.6040 5.1290 -21 107.6600 39.6410 -12.9210 -2.4318 -22 102.9695 38.9739 -6.2595 -8.1710 -23 112.4436 47.2337 -10.6612 -10.2062 -24 110.9538 50.8652 -4.4522 -10.0298 -25 111.9100 60.7147 -13.3366 -13.0785 -26 110.6204 51.3137 -6.7198 -2.6003 -27 110.7700 41.4530 -10.6040 5.1290 -28 107.0671 45.2520 -7.5558 -9.5120 -29 112.6700 39.5160 -7.4430 -9.5583 -30 110.7700 41.4530 -10.6040 5.1290 -31 111.9100 60.7147 -13.3366 -13.0785 -32 112.6700 39.5160 -7.4430 -9.5583 -33 110.7700 41.4530 -10.6040 5.1290 -34 111.2700 54.5381 -8.3642 -13.0838 -35 108.7280 58.5446 -10.8088 -12.4006 -36 111.2700 54.5381 -8.3642 -13.0838 -37 105.8000 52.7061 -12.1090 -9.8681 -38 108.7280 58.5446 -10.8088 -12.4006 -39 110.7700 41.4530 -10.6040 5.1290 -40 111.2700 54.5381 -8.3642 -13.0838 -41 110.7700 41.4530 -10.6040 5.1290 -42 111.9100 60.7147 -13.3366 -13.0785 -43 112.6700 39.5160 -7.4430 -9.5583 -44 111.2700 54.5381 -8.3642 -13.0838 -45 108.7280 58.5446 -10.8088 -12.4006 -46 105.8000 52.7061 -12.1090 -9.8681 -47 111.9100 60.7147 -13.3366 -13.0785 -48 110.7700 41.4530 -10.6040 5.1290 -49 111.2700 54.5381 -8.3642 -13.0838 -50 105.8000 52.7061 -12.1090 -9.8681 - -Dihedral Coeffs # class2 - -1 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 -2 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 -3 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 -4 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000 -5 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000 -6 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 -7 0.9513 0.0000 0.1155 0.0000 0.0720 0.0000 -8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -9 -0.5203 0.0000 -0.3028 0.0000 -0.3450 0.0000 -10 0.5302 0.0000 0.0000 0.0000 -0.3966 0.0000 -11 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000 -12 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 -13 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 -14 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 -15 8.3667 0.0000 1.1932 0.0000 0.0000 0.0000 -16 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000 -17 0.0000 0.0000 4.8498 0.0000 0.0000 0.0000 -18 0.0000 0.0000 1.7234 0.0000 0.0000 0.0000 -19 0.0000 0.0000 1.5000 0.0000 0.0000 0.0000 -20 0.0000 0.0000 1.8769 0.0000 0.0000 0.0000 -21 0.0000 0.0000 4.4072 0.0000 0.0000 0.0000 -22 0.0000 0.0000 1.5590 0.0000 0.0000 0.0000 -23 -0.2802 0.0000 -0.0678 0.0000 -0.0122 0.0000 -24 -0.2802 0.0000 -0.0678 0.0000 -0.0122 0.0000 -25 -0.0228 0.0000 0.0280 0.0000 -0.1863 0.0000 -26 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 -27 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000 -28 0.1904 0.0000 -0.1342 0.0000 -0.2460 0.0000 -29 -1.1506 0.0000 -0.6344 0.0000 -0.1845 0.0000 -30 -0.5187 0.0000 -0.4837 0.0000 -0.1692 0.0000 -31 0.3805 0.0000 0.3547 0.0000 -0.1102 0.0000 -32 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000 -33 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 -34 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000 -35 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 -36 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000 -37 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 -38 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 -39 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 -40 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 -41 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 -42 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 -43 0.1764 0.0000 0.1766 0.0000 -0.5206 0.0000 -44 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000 -45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -46 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000 -47 -1.1506 0.0000 -0.6344 0.0000 -0.1845 0.0000 -48 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000 -49 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 -50 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000 -51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -52 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000 -53 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000 -54 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 -55 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 -56 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 -57 0.1764 0.0000 0.1766 0.0000 -0.5206 0.0000 -58 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000 -59 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -60 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000 -61 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000 -62 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000 -63 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000 -64 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000 -65 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000 -66 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000 - -Improper Coeffs # class2 - -1 13.0421 0.0000 # cp-cp-cp-oc -2 4.8912 0.0000 # cp-cp-cp-hc -3 7.8153 0.0000 # cp-cp-cp-c -4 0.0000 0.0000 # c2-na-c2-hn -5 0.0000 0.0000 # c2-na-hn-hn -6 0.0000 0.0000 -7 0.0000 0.0000 -8 0.0000 0.0000 -9 0.0000 0.0000 -10 0.0000 0.0000 -11 0.0000 0.0000 -12 0.0000 0.0000 -13 0.0000 0.0000 -14 0.0000 0.0000 -15 0.0000 0.0000 -16 0.0000 0.0000 -17 0.0000 0.0000 -18 0.0000 0.0000 -19 0.0000 0.0000 -20 0.0000 0.0000 -21 0.0000 0.0000 -22 0.0000 0.0000 # c2-na-c2-c2 - -BondBond Coeffs - -1 3.3872 1.5300 1.1010 -2 5.3316 1.1010 1.1010 -3 23.1979 1.4200 1.1010 -4 11.4318 1.5300 1.4200 -5 11.4318 1.5300 1.4200 -6 0.0000 1.5300 1.5300 -7 3.3872 1.5300 1.1010 -8 11.4318 1.5300 1.4200 -9 23.1979 1.4200 1.1010 -10 3.3872 1.5300 1.1010 -11 5.3316 1.1010 1.1010 -12 -7.1131 1.4200 1.4200 -13 68.2856 1.4170 1.4170 -14 48.4754 1.4170 1.3768 -15 1.0795 1.4170 1.0982 -16 12.0676 1.4170 1.5010 -17 0.0000 1.5010 1.5300 -18 0.0000 1.5010 1.5010 -19 0.0000 1.5300 1.5300 -20 3.3872 1.5300 1.1010 -21 5.3316 1.1010 1.1010 -22 0.0000 1.4200 1.3768 -23 -2.1113 1.4570 1.4570 -24 -6.4168 1.4570 1.0060 -25 4.6217 1.5300 1.4570 -26 12.4260 1.1010 1.4570 -27 3.3872 1.5300 1.1010 -28 -1.8749 1.0060 1.0060 -29 0.0000 1.5300 1.5300 -30 3.3872 1.5300 1.1010 -31 4.6217 1.5300 1.4570 -32 0.0000 1.5300 1.5300 -33 3.3872 1.5300 1.1010 -34 11.4318 1.5300 1.4200 -35 23.1979 1.4200 1.1010 -36 11.4318 1.5300 1.4200 -37 -9.6879 1.4200 0.9650 -38 23.1979 1.1010 1.4200 -39 3.3872 1.1010 1.5300 -40 11.4318 1.4200 1.5300 -41 3.3872 1.1010 1.5300 -42 4.6217 1.5300 1.4570 -43 0.0000 1.5300 1.5300 -44 11.4318 1.5300 1.4200 -45 23.1979 1.4200 1.1010 -46 -9.6879 1.4200 0.9650 -47 4.6217 1.4570 1.5300 -48 3.3872 1.1010 1.5300 -49 11.4318 1.4200 1.5300 -50 -9.6879 0.9650 1.4200 - -BondAngle Coeffs - -1 20.7540 11.4210 1.5300 1.1010 -2 18.1030 18.1030 1.1010 1.1010 -3 55.3270 4.6189 1.4200 1.1010 -4 2.6868 20.4033 1.5300 1.4200 -5 2.6868 20.4033 1.5300 1.4200 -6 8.0160 8.0160 1.5300 1.5300 -7 20.7540 11.4210 1.5300 1.1010 -8 2.6868 20.4033 1.5300 1.4200 -9 55.3270 4.6189 1.4200 1.1010 -10 20.7540 11.4210 1.5300 1.1010 -11 18.1030 18.1030 1.1010 1.1010 -12 -2.8112 -2.8112 1.4200 1.4200 -13 28.8708 28.8708 1.4170 1.4170 -14 58.4790 107.6806 1.4170 1.3768 -15 20.0033 24.2183 1.4170 1.0982 -16 31.0771 47.0579 1.4170 1.5010 -17 0.0000 0.0000 1.5010 1.5300 -18 0.0000 0.0000 1.5010 1.5010 -19 8.0160 8.0160 1.5300 1.5300 -20 20.7540 11.4210 1.5300 1.1010 -21 18.1030 18.1030 1.1010 1.1010 -22 0.0000 0.0000 1.4200 1.3768 -23 -7.2229 -7.2229 1.4570 1.4570 -24 31.8096 20.5799 1.4570 1.0060 -25 6.0876 16.5702 1.5300 1.4570 -26 13.4582 42.4332 1.1010 1.4570 -27 20.7540 11.4210 1.5300 1.1010 -28 28.0322 28.0322 1.0060 1.0060 -29 8.0160 8.0160 1.5300 1.5300 -30 20.7540 11.4210 1.5300 1.1010 -31 6.0876 16.5702 1.5300 1.4570 -32 8.0160 8.0160 1.5300 1.5300 -33 20.7540 11.4210 1.5300 1.1010 -34 2.6868 20.4033 1.5300 1.4200 -35 55.3270 4.6189 1.4200 1.1010 -36 2.6868 20.4033 1.5300 1.4200 -37 28.5800 18.9277 1.4200 0.9650 -38 4.6189 55.3270 1.1010 1.4200 -39 11.4210 20.7540 1.1010 1.5300 -40 20.4033 2.6868 1.4200 1.5300 -41 11.4210 20.7540 1.1010 1.5300 -42 6.0876 16.5702 1.5300 1.4570 -43 8.0160 8.0160 1.5300 1.5300 -44 2.6868 20.4033 1.5300 1.4200 -45 55.3270 4.6189 1.4200 1.1010 -46 28.5800 18.9277 1.4200 0.9650 -47 16.5702 6.0876 1.4570 1.5300 -48 11.4210 20.7540 1.1010 1.5300 -49 20.4033 2.6868 1.4200 1.5300 -50 18.9277 28.5800 0.9650 1.4200 - -AngleAngle Coeffs - -1 0.0000 0.0000 0.0000 118.9000 123.4200 123.4200 -2 0.0000 0.0000 0.0000 118.9000 117.9400 117.9400 -3 0.0000 0.0000 0.0000 118.9000 120.0500 120.0500 -4 0.0000 0.0000 0.0000 112.4436 110.9538 110.9538 -5 0.0000 0.0000 0.0000 110.9538 107.0671 110.9538 -6 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 -7 0.1689 2.5926 3.9177 111.2700 108.7280 110.7700 -8 2.4259 2.1283 2.4259 108.7280 107.6600 108.7280 -9 -0.8330 -0.8330 -3.5744 112.6700 111.2700 111.2700 -10 0.1689 2.5926 3.9177 111.2700 108.7280 110.7700 -11 -1.3199 -1.3199 0.1184 112.6700 110.7700 110.7700 -12 0.1689 2.5926 3.9177 111.2700 108.7280 110.7700 -13 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 -14 2.4259 2.1283 2.4259 108.7280 107.6600 108.7280 -15 0.0000 0.0000 0.0000 108.4000 112.6700 108.4000 -16 0.0000 0.0000 0.0000 111.0000 108.4000 108.4000 -17 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 -18 -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600 -19 2.4286 0.5381 -2.5301 110.7700 110.6204 111.9100 -20 2.4321 2.4321 -3.5496 107.6600 110.6204 110.6204 -21 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 -22 0.0000 0.0000 0.0000 112.4436 112.4436 112.4436 - -AngleAngleTorsion Coeffs - -1 -20.2006 110.7700 111.2700 -2 -16.1640 110.7700 112.6700 -3 -12.5640 110.7700 110.7700 -4 -14.0484 111.2700 111.2700 -5 -29.0420 111.2700 112.6700 -6 -20.2006 111.2700 110.7700 -7 0.0000 108.7280 102.9695 -8 0.0000 111.2700 102.9695 -9 -19.0059 111.2700 104.5000 -10 -16.4438 108.7280 104.5000 -11 -29.0420 112.6700 111.2700 -12 -16.1640 112.6700 110.7700 -13 -20.2006 111.2700 110.7700 -14 -12.5640 110.7700 110.7700 -15 0.0000 118.9000 118.9000 -16 -4.8141 118.9000 117.9400 -17 -21.0247 118.9000 123.4200 -18 4.2296 123.4200 117.9400 -19 0.0000 123.4200 102.9695 -20 0.3598 117.9400 117.9400 -21 -14.4097 118.9000 120.0500 -22 4.4444 120.0500 117.9400 -23 0.0000 120.0500 108.4000 -24 0.0000 120.0500 111.0000 -25 0.0000 108.4000 110.7700 -26 -16.1640 112.6700 110.7700 -27 -24.3818 111.9100 112.4436 -28 -12.5567 110.6204 112.4436 -29 -7.5499 111.9100 110.9538 -30 -10.4258 110.6204 110.9538 -31 -11.2307 111.9100 111.9100 -32 -15.7572 110.7700 111.9100 -33 -12.5640 110.7700 110.7700 -34 -29.0420 112.6700 111.2700 -35 -16.1640 112.6700 110.7700 -36 -14.0484 111.2700 111.2700 -37 -20.2006 111.2700 110.7700 -38 -20.2006 110.7700 111.2700 -39 -12.5640 110.7700 110.7700 -40 -16.1640 110.7700 112.6700 -41 -12.5640 110.7700 110.7700 -42 -20.2006 110.7700 111.2700 -43 -27.3953 111.9100 112.6700 -44 -15.7572 111.9100 110.7700 -45 0.0000 111.9100 111.2700 -46 -24.3818 111.9100 112.4436 -47 -7.5499 111.9100 110.9538 -48 -29.0420 111.2700 112.6700 -49 -20.2006 111.2700 110.7700 -50 -14.0484 111.2700 111.2700 -51 0.0000 111.2700 102.9695 -52 -12.1038 111.2700 105.8000 -53 -10.5093 108.7280 105.8000 -54 -20.2006 110.7700 111.2700 -55 -16.1640 110.7700 112.6700 -56 -20.2006 110.7700 111.2700 -57 -27.3953 111.9100 112.6700 -58 -15.7572 111.9100 110.7700 -59 0.0000 111.9100 111.2700 -60 -24.3818 111.9100 112.4436 -61 -29.0420 111.2700 112.6700 -62 -14.0484 111.2700 111.2700 -63 -12.1038 111.2700 105.8000 -64 -10.5093 108.7280 105.8000 -65 -12.1038 105.8000 111.2700 -66 -10.5093 105.8000 108.7280 - -EndBondTorsion Coeffs - -1 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 -2 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.1010 1.5300 -3 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 -4 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 -5 1.1538 0.8409 -0.9138 -0.3190 0.4411 -0.7174 1.4200 1.5300 -6 0.5903 0.6669 0.8584 0.9681 0.9551 0.0436 1.4200 1.1010 -7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1010 1.3768 -8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5300 1.3768 -9 -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 1.5300 1.4200 -10 -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408 1.1010 1.4200 -11 -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4200 -12 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010 -13 0.5903 0.6669 0.8584 0.9681 0.9551 0.0436 1.4200 1.1010 -14 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 -15 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170 -16 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000 1.4170 1.0982 -17 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768 -18 0.0000 4.2641 0.0000 0.0000 -1.5867 0.0000 1.3768 1.0982 -19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.4200 -20 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982 -21 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000 1.4170 1.5010 -22 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000 1.5010 1.0982 -23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.5300 -24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.5010 -25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5010 1.1010 -26 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010 -27 0.0997 -0.0046 -0.2657 -0.0128 -0.0495 -0.1079 1.5300 1.4570 -28 -0.5892 0.7140 0.3505 0.0628 0.0873 -0.0882 1.1010 1.4570 -29 -0.9466 0.9356 -0.5542 0.0570 0.0625 0.4112 1.5300 1.0060 -30 -1.1685 0.9266 -0.0993 0.0850 0.3061 0.2104 1.1010 1.0060 -31 0.0286 0.0566 -0.0493 0.0286 0.0566 -0.0493 1.4570 1.4570 -32 0.1960 0.7056 0.1120 0.1022 0.2090 0.6433 1.1010 1.4570 -33 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 -34 -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4200 -35 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010 -36 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 -37 0.5903 0.6669 0.8584 0.9681 0.9551 0.0436 1.4200 1.1010 -38 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 -39 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 -40 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.1010 1.5300 -41 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 -42 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 -43 0.0579 -0.0043 -0.1906 0.1032 0.5896 -0.4836 1.4570 1.5300 -44 0.1022 0.2090 0.6433 0.1960 0.7056 0.1120 1.4570 1.1010 -45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4570 1.4200 -46 0.0997 -0.0046 -0.2657 -0.0128 -0.0495 -0.1079 1.5300 1.4570 -47 -0.9466 0.9356 -0.5542 0.0570 0.0625 0.4112 1.5300 1.0060 -48 1.1538 0.8409 -0.9138 -0.3190 0.4411 -0.7174 1.4200 1.5300 -49 0.5903 0.6669 0.8584 0.9681 0.9551 0.0436 1.4200 1.1010 -50 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 -51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5300 1.3768 -52 -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 1.5300 0.9650 -53 -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 1.1010 0.9650 -54 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 -55 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.1010 1.5300 -56 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 -57 0.0579 -0.0043 -0.1906 0.1032 0.5896 -0.4836 1.4570 1.5300 -58 0.1022 0.2090 0.6433 0.1960 0.7056 0.1120 1.4570 1.1010 -59 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4570 1.4200 -60 0.0997 -0.0046 -0.2657 -0.0128 -0.0495 -0.1079 1.5300 1.4570 -61 1.1538 0.8409 -0.9138 -0.3190 0.4411 -0.7174 1.4200 1.5300 -62 1.0165 0.7553 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-21 0.0000 9.1792 0.0000 1.4170 -22 0.0000 3.9421 0.0000 1.4170 -23 0.0000 0.0000 0.0000 1.5010 -24 0.0000 0.0000 0.0000 1.5010 -25 0.0000 0.0000 0.0000 1.5300 -26 -14.8790 -3.6581 -0.3138 1.5300 -27 -8.0036 -7.7321 -3.0640 1.4570 -28 -6.4529 -6.8122 -1.1632 1.4570 -29 -2.2208 0.5479 -0.3527 1.4570 -30 -3.4611 1.6996 -0.6007 1.4570 -31 -3.3497 1.0143 -3.0062 1.5300 -32 -10.4959 -0.7647 -0.0545 1.5300 -33 -14.2610 -0.5322 -0.4864 1.5300 -34 -21.8842 -7.6764 -0.6868 1.5300 -35 -14.8790 -3.6581 -0.3138 1.5300 -36 -17.2585 -3.6157 -0.8364 1.5300 -37 -16.7975 -1.2296 -0.2750 1.5300 -38 -16.7975 -1.2296 -0.2750 1.5300 -39 -14.2610 -0.5322 -0.4864 1.5300 -40 -14.8790 -3.6581 -0.3138 1.5300 -41 -14.2610 -0.5322 -0.4864 1.5300 -42 -16.7975 -1.2296 -0.2750 1.5300 -43 -15.4174 -7.3055 -1.0749 1.5300 -44 -10.4959 -0.7647 -0.0545 1.5300 -45 0.0000 0.0000 0.0000 1.5300 -46 -8.0036 -7.7321 -3.0640 1.4570 -47 -2.2208 0.5479 -0.3527 1.4570 -48 -21.8842 -7.6764 -0.6868 1.5300 -49 -16.7975 -1.2296 -0.2750 1.5300 -50 -17.2585 -3.6157 -0.8364 1.5300 -51 0.0000 0.0000 0.0000 1.4200 -52 1.2472 0.0000 0.7485 1.4200 -53 0.0000 0.9241 -0.5889 1.4200 -54 -16.7975 -1.2296 -0.2750 1.5300 -55 -14.8790 -3.6581 -0.3138 1.5300 -56 -16.7975 -1.2296 -0.2750 1.5300 -57 -15.4174 -7.3055 -1.0749 1.5300 -58 -10.4959 -0.7647 -0.0545 1.5300 -59 0.0000 0.0000 0.0000 1.5300 -60 -8.0036 -7.7321 -3.0640 1.4570 -61 -21.8842 -7.6764 -0.6868 1.5300 -62 -17.2585 -3.6157 -0.8364 1.5300 -63 1.2472 0.0000 0.7485 1.4200 -64 0.0000 0.9241 -0.5889 1.4200 -65 1.2472 0.0000 0.7485 1.4200 -66 0.0000 0.9241 -0.5889 1.4200 - -BondBond13 Coeffs - -1 0.0000 1.1010 1.4200 -2 0.0000 1.1010 1.5300 -3 0.0000 1.1010 1.1010 -4 0.0000 1.4200 1.4200 -5 0.0000 1.4200 1.5300 -6 0.0000 1.4200 1.1010 -7 0.0000 1.1010 1.3768 -8 0.0000 1.5300 1.3768 -9 0.0000 1.5300 1.4200 -10 0.0000 1.1010 1.4200 -11 0.0000 1.5300 1.4200 -12 0.0000 1.5300 1.1010 -13 0.0000 1.4200 1.1010 -14 0.0000 1.1010 1.1010 -15 53.0000 1.4170 1.4170 -16 -6.2741 1.4170 1.0982 -17 -2.2436 1.4170 1.3768 -18 2.0517 1.3768 1.0982 -19 0.0000 1.4170 1.4200 -20 -1.7077 1.0982 1.0982 -21 2.5085 1.4170 1.5010 -22 0.8743 1.5010 1.0982 -23 0.0000 1.4170 1.5300 -24 0.0000 1.4170 1.5010 -25 0.0000 1.5010 1.1010 -26 0.0000 1.5300 1.1010 -27 0.0000 1.5300 1.4570 -28 0.0000 1.1010 1.4570 -29 0.0000 1.5300 1.0060 -30 0.0000 1.1010 1.0060 -31 0.0000 1.4570 1.4570 -32 0.0000 1.1010 1.4570 -33 0.0000 1.1010 1.1010 -34 0.0000 1.5300 1.4200 -35 0.0000 1.5300 1.1010 -36 0.0000 1.4200 1.4200 -37 0.0000 1.4200 1.1010 -38 0.0000 1.1010 1.4200 -39 0.0000 1.1010 1.1010 -40 0.0000 1.1010 1.5300 -41 0.0000 1.1010 1.1010 -42 0.0000 1.1010 1.4200 -43 0.0000 1.4570 1.5300 -44 0.0000 1.4570 1.1010 -45 0.0000 1.4570 1.4200 -46 0.0000 1.5300 1.4570 -47 0.0000 1.5300 1.0060 -48 0.0000 1.4200 1.5300 -49 0.0000 1.4200 1.1010 -50 0.0000 1.4200 1.4200 -51 0.0000 1.5300 1.3768 -52 0.0000 1.5300 0.9650 -53 0.0000 1.1010 0.9650 -54 0.0000 1.1010 1.4200 -55 0.0000 1.1010 1.5300 -56 0.0000 1.1010 1.4200 -57 0.0000 1.4570 1.5300 -58 0.0000 1.4570 1.1010 -59 0.0000 1.4570 1.4200 -60 0.0000 1.5300 1.4570 -61 0.0000 1.4200 1.5300 -62 0.0000 1.4200 1.4200 -63 0.0000 1.5300 0.9650 -64 0.0000 1.1010 0.9650 -65 0.0000 0.9650 1.5300 -66 0.0000 0.9650 1.1010 - -AngleTorsion Coeffs - -1 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 -2 0.3113 0.4516 -0.1988 -0.2454 0.0000 -0.1136 110.7700 112.6700 -3 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 -4 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 -5 0.9672 -0.7566 -1.2331 0.5623 -0.3041 -0.4015 111.2700 112.6700 -6 -0.1892 0.4918 0.7273 2.3668 2.4920 -1.0122 111.2700 110.7700 -7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.7280 102.9695 -8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.2700 102.9695 -9 -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 111.2700 104.5000 -10 -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653 108.7280 104.5000 -11 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 111.2700 -12 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700 -13 -0.1892 0.4918 0.7273 2.3668 2.4920 -1.0122 111.2700 110.7700 -14 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 -15 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000 -16 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000 118.9000 117.9400 -17 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200 -18 0.0000 2.5706 0.0000 0.0000 1.8729 0.0000 123.4200 117.9400 -19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 123.4200 102.9695 -20 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400 -21 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000 118.9000 120.0500 -22 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 120.0500 117.9400 -23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120.0500 108.4000 -24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120.0500 111.0000 -25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.4000 110.7700 -26 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700 -27 -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071 111.9100 112.4436 -28 -2.6321 0.9353 -0.8398 -1.3582 0.1465 -0.5729 110.6204 112.4436 -29 -3.3430 4.4558 -0.0346 0.2873 -0.8072 -0.0960 111.9100 110.9538 -30 -3.9582 2.0063 0.3213 -0.4294 -0.4442 -0.6141 110.6204 110.9538 -31 1.3673 0.4528 -2.7700 1.3673 0.4528 -2.7700 111.9100 111.9100 -32 0.5111 1.6328 -1.0155 -1.1075 0.2820 0.8318 110.7700 111.9100 -33 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 -34 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 111.2700 -35 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700 -36 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 -37 -0.1892 0.4918 0.7273 2.3668 2.4920 -1.0122 111.2700 110.7700 -38 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 -39 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 -40 0.3113 0.4516 -0.1988 -0.2454 0.0000 -0.1136 110.7700 112.6700 -41 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 -42 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 -43 2.0125 0.9440 -2.7612 -1.9225 -1.3450 0.2210 111.9100 112.6700 -44 -1.1075 0.2820 0.8318 0.5111 1.6328 -1.0155 111.9100 110.7700 -45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.9100 111.2700 -46 -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071 111.9100 112.4436 -47 -3.3430 4.4558 -0.0346 0.2873 -0.8072 -0.0960 111.9100 110.9538 -48 0.9672 -0.7566 -1.2331 0.5623 -0.3041 -0.4015 111.2700 112.6700 -49 -0.1892 0.4918 0.7273 2.3668 2.4920 -1.0122 111.2700 110.7700 -50 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 -51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.2700 102.9695 -52 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 111.2700 105.8000 -53 -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 108.7280 105.8000 -54 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 -55 0.3113 0.4516 -0.1988 -0.2454 0.0000 -0.1136 110.7700 112.6700 -56 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 -57 2.0125 0.9440 -2.7612 -1.9225 -1.3450 0.2210 111.9100 112.6700 -58 -1.1075 0.2820 0.8318 0.5111 1.6328 -1.0155 111.9100 110.7700 -59 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.9100 111.2700 -60 -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071 111.9100 112.4436 -61 0.9672 -0.7566 -1.2331 0.5623 -0.3041 -0.4015 111.2700 112.6700 -62 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 -63 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 111.2700 105.8000 -64 -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 108.7280 105.8000 -65 0.8726 -0.3577 0.3888 -3.5903 2.5225 0.4888 105.8000 111.2700 -66 0.0000 -0.2810 -0.5944 -3.4060 1.6396 0.0737 105.8000 108.7280 - -Atoms # full - -1 1 1 0.000000 25.246496201 -1.871744037 -8.651348114 0 0 0 # c2 -2 1 2 0.000000 25.610639572 -3.288228035 -8.165973663 0 0 0 # c3m -3 1 2 0.000000 24.731319427 -4.483242989 -8.675741196 0 0 0 # c3m -4 1 2 0.000000 18.703355789 9.118826866 -4.174236774 0 0 0 # c3m -5 1 2 0.000000 18.099748611 8.263649940 -5.343001842 0 0 0 # c3m -6 1 1 0.000000 19.081827164 7.609607220 -6.334177017 0 0 0 # c2 -7 1 3 0.100000 26.190139771 -4.295329094 -9.220970154 0 0 0 # o3e -8 1 3 0.100000 17.971729279 9.827675819 -5.367077827 0 0 0 # o3e -9 1 4 0.000000 20.263877869 5.733595848 -6.736782074 0 0 0 # cp -10 1 4 0.000000 19.777191162 4.983679771 -7.809411049 0 0 0 # cp -11 1 4 0.000000 20.667026520 4.390971184 -8.707633972 0 0 0 # cp -12 1 4 0.000000 22.043539047 4.548151016 -8.533248901 0 0 0 # cp -13 1 4 0.000000 22.530214310 5.298062801 -7.460619926 0 0 0 # cp -14 1 4 0.000000 21.640394211 5.890783787 -6.562390804 0 0 0 # cp -15 1 5 0.000000 23.005182266 3.906831026 -9.503917694 0 0 0 # c -16 1 6 0.000000 24.286390305 4.758069992 -9.590908051 0 0 0 # c3 -17 1 6 0.000000 22.342786789 3.812531948 -10.891778946 0 0 0 # c3 -18 1 4 0.000000 23.361906052 2.519830942 -9.029184341 0 0 0 # cp -19 1 4 0.000000 24.458705902 2.330889940 -8.185920715 0 0 0 # cp -20 1 4 0.000000 24.788816452 1.047963977 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a/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized +++ /dev/null @@ -1,62 +0,0 @@ -# two monomer nylon example -# reaction produces a condensed water molecule - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -special_bonds lj/coul 0 0 1 -pair_modify tail yes mix sixthpower - -read_data tiny_nylon.data & - extra/bond/per/atom 5 & - extra/angle/per/atom 15 & - extra/dihedral/per/atom 15 & - extra/improper/per/atom 25 & - extra/special/per/atom 25 - -velocity all create 300.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.molecule_template auto aid -molecule mol2 rxn1_stp1_reacted.molecule_template auto aid -molecule mol3 rxn1_stp2_unreacted.molecule_template auto aid -molecule mol4 rxn1_stp2_reacted.molecule_template auto aid - -thermo 50 - -# dump 1 all xyz 1 test_vis.xyz -# dump_modify 1 types labels - -fix myrxns all bond/react stabilization yes statted_grp .03 & - react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & - react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes - -fix 1 statted_grp_REACT nvt temp 300 300 100 - -# optionally, you can customize behavior of reacting atoms, -# by using the internally-created 'bond_react_MASTER_group', like so: -fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 - -thermo_style custom step temp press density f_myrxns[*] -thermo_modify colname auto - -# restart 100 restart1 restart2 - -run 10000 - -# write_restart restart_longrun -# write_data restart_longrun.data nofix diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized_variable_probability b/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized_variable_probability deleted file mode 100644 index 55d2ef573fd..00000000000 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.stabilized_variable_probability +++ /dev/null @@ -1,66 +0,0 @@ -# two monomer nylon example -# reaction produces a condensed water molecule - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -special_bonds lj/coul 0 0 1 -pair_modify tail yes mix sixthpower - -read_data tiny_nylon.data & - extra/bond/per/atom 5 & - extra/angle/per/atom 15 & - extra/dihedral/per/atom 15 & - extra/improper/per/atom 25 & - extra/special/per/atom 25 - -variable runsteps equal 1000 -variable prob1 equal step/v_runsteps*2+0.1 -variable prob2 equal (step/v_runsteps)>0.5 - -velocity all create 300.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.molecule_template -molecule mol2 rxn1_stp1_reacted.molecule_template -molecule mol3 rxn1_stp2_unreacted.molecule_template -molecule mol4 rxn1_stp2_reacted.molecule_template - -thermo 50 - -# dump 1 all xyz 1 test_vis.xyz -# dump_modify 1 types labels - -fix myrxns all bond/react stabilization yes statted_grp .03 & - react rxn1 all 1 0.0 5.0 mol1 mol2 rxn1_stp1_map prob v_prob1 1234 & - react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map prob v_prob2 1234 rescale_charges yes - -fix 1 statted_grp_REACT nvt temp 300 300 100 - -# optionally, you can customize behavior of reacting atoms, -# by using the internally-created 'bond_react_MASTER_group', like so: -fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 - -thermo_style custom step temp press density v_prob1 v_prob2 f_myrxns[*] -thermo_modify colname auto - -# restart 100 restart1 restart2 - -run ${runsteps} - -# write_restart restart_longrun -# write_data restart_longrun.data nofix diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.unstabilized b/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.unstabilized deleted file mode 100644 index eda3a484db3..00000000000 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/in.tiny_nylon.unstabilized +++ /dev/null @@ -1,59 +0,0 @@ -# two monomer nylon example -# reaction produces a condensed water molecule - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -special_bonds lj/coul 0 0 1 -pair_modify tail yes mix sixthpower - -read_data tiny_nylon.data & - extra/bond/per/atom 5 & - extra/angle/per/atom 15 & - extra/dihedral/per/atom 15 & - extra/improper/per/atom 25 & - extra/special/per/atom 25 - - -velocity all create 300.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.molecule_template auto adi -molecule mol2 rxn1_stp1_reacted.molecule_template auto adi -molecule mol3 rxn1_stp2_unreacted.molecule_template auto adi -molecule mol4 rxn1_stp2_reacted.molecule_template auto adi - -thermo 50 - -# dump 1 all xyz 1 test_vis.xyz -# dump_modify 1 types labels - -fix myrxns all bond/react stabilization no & - react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & - react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes - -fix 1 all nve/limit .03 - -thermo_style custom step temp press density f_myrxns[*] -thermo_modify colname auto - -# restart 100 restart1 restart2 - -run 1000 - -# write_restart restart_longrun -# write_data restart_longrun.data nofix diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_map b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_map deleted file mode 100644 index 0de209fdfdc..00000000000 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_map +++ /dev/null @@ -1,35 +0,0 @@ -this is a nominal superimpose file - -2 edgeIDs -18 equivalences - -InitiatorIDs - -10 -1 - -EdgeIDs - -16 -8 - -Equivalences - -1 1 -2 2 -3 3 -4 4 -5 5 -6 6 -7 7 -8 8 -9 9 -10 10 -11 11 -12 12 -13 13 -14 14 -15 15 -16 16 -17 17 -18 18 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_reacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_reacted.molecule_template deleted file mode 100644 index c55b36b2166..00000000000 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_reacted.molecule_template +++ /dev/null @@ -1,88 +0,0 @@ -this is a molecule template for: initial nylon crosslink, post-reacting - - 18 atoms - 17 bonds - -Coords - - 1 -5.522237178 -0.752722499 1.631158408 - 2 -5.170398325 -0.545733378 0.178129978 - 3 -6.469694974 -0.553071841 -0.648889109 - 4 -6.052075697 -1.721152483 1.744647858 - 5 -6.183058842 0.071386755 1.971497329 - 6 -4.489339595 -1.389196844 -0.173156276 - 7 -4.637590712 0.453703382 0.051251954 - 8 -5.618657658 0.138918810 4.386106928 - 9 -4.669491736 -0.989818781 3.943591338 - 10 -4.270193542 -0.766405234 2.474102239 - 11 -3.348470373 -1.875393291 2.024289246 - 12 -3.569793683 0.564183226 2.345995471 - 13 -5.201078949 -1.993301389 4.044218837 - 14 -3.736681607 -0.984819193 4.598304847 - 15 -4.255401979 1.370923174 2.679069013 - 16 -6.136393628 -0.339866195 -2.136774990 - 17 -6.996331494 -1.555519161 -0.517408063 - 18 -7.153308038 0.284949373 -0.289930394 - -Types - - 1 n - 2 c2 - 3 c2 - 4 hn - 5 hn - 6 hc - 7 hc - 8 c2 - 9 c2 - 10 c_1 - 11 o_1 - 12 o - 13 hc - 14 hc - 15 ho - 16 c2 - 17 hc - 18 hc - -Molecules - - 1 1 - 2 1 - 3 1 - 4 1 - 5 1 - 6 1 - 7 1 - 8 1 - 9 1 - 10 1 - 11 1 - 12 1 - 13 1 - 14 1 - 15 1 - 16 1 - 17 1 - 18 1 - -Bonds - - 1 n-c2 1 2 - 2 n-hn 1 4 - 3 n-hn 1 5 - 4 n-c_1 1 10 - 5 c2-c2 2 3 - 6 c2-hc 2 6 - 7 c2-hc 2 7 - 8 c2-c2 3 16 - 9 c2-hc 3 17 - 10 c2-hc 3 18 - 11 c2-c2 8 9 - 12 c2-c_1 9 10 - 13 c2-hc 9 13 - 14 c2-hc 9 14 - 15 c_1-o_1 10 11 - 16 c_1-o 10 12 - 17 o-ho 12 15 - diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_unreacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_unreacted.molecule_template deleted file mode 100644 index aa4fb684aba..00000000000 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp1_unreacted.molecule_template +++ /dev/null @@ -1,108 +0,0 @@ -this is a molecule template for: initial nylon crosslink, pre-reacting - - 18 atoms - 16 bonds - -Coords - - 1 -4.922858499 -0.946981747 1.146055346 - 2 -5.047194816 -0.935266843 -0.358172771 - 3 -6.526281447 -0.755365854 -0.743523227 - 4 -5.282604074 0.020446894 1.552710361 - 5 -3.860696509 -1.095850190 1.428304925 - 6 -4.662381862 -1.920899862 -0.781524026 - 7 -4.433976540 -0.072765142 -0.784070641 - 8 -5.506279186 0.202610302 4.825815562 - 9 -4.449176624 -0.844592213 4.423366146 - 10 -4.103915981 -0.749628655 2.925195217 - 11 -3.376248536 -1.886171498 2.245643443 - 12 -4.493235430 0.477213651 2.137199034 - 13 -4.849052953 -1.888876753 4.663993750 - 14 -3.491822950 -0.662913310 5.018510248 - 15 -5.020776528 1.189745133 2.805427194 - 16 -3.964987378 2.900602044 -1.551341170 - 17 -4.460693773 2.836101897 0.668881952 - 18 -4.828494000 3.219655862 -0.122111278 - -Types - - 1 na - 2 c2 - 3 c2 - 4 hn - 5 hn - 6 hc - 7 hc - 8 c2 - 9 c2 - 10 c_1 - 11 o_1 - 12 o - 13 hc - 14 hc - 15 ho - 16 c2 - 17 hc - 18 hc - -Charges - - 1 -0.300000 - 2 0.000000 - 3 0.000000 - 4 0.000000 - 5 0.000000 - 6 0.000000 - 7 0.000000 - 8 0.000000 - 9 0.000000 - 10 0.300000 - 11 0.000000 - 12 0.000000 - 13 0.000000 - 14 0.000000 - 15 0.000000 - 16 0.000000 - 17 0.000000 - 18 0.000000 - -Molecules - - 1 1 - 2 1 - 3 1 - 4 1 - 5 1 - 6 1 - 7 1 - 8 1 - 9 1 - 10 1 - 11 1 - 12 1 - 13 1 - 14 1 - 15 1 - 16 1 - 17 1 - 18 1 - -Bonds - - 1 na-c2 1 2 - 2 na-hn 1 4 - 3 na-hn 1 5 - 4 c2-c2 2 3 - 5 c2-hc 2 6 - 6 c2-hc 2 7 - 7 c2-c2 3 16 - 8 c2-hc 3 17 - 9 c2-hc 3 18 - 10 c2-c2 8 9 - 11 c2-c_1 9 10 - 12 c2-hc 9 13 - 13 c2-hc 9 14 - 14 c_1-o_1 10 11 - 15 c_1-o 10 12 - 16 o-ho 12 15 - diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_map b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_map deleted file mode 100644 index 8389688dd53..00000000000 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_map +++ /dev/null @@ -1,32 +0,0 @@ -this is a nominal superimpose file - -2 edgeIDs -15 equivalences - -InitiatorIDs - -4 -12 - -EdgeIDs - -8 -3 - -Equivalences - -1 1 -2 2 -3 3 -4 4 -5 5 -6 6 -7 7 -8 8 -9 9 -10 10 -11 11 -12 12 -13 13 -14 14 -15 15 diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_reacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_reacted.molecule_template deleted file mode 100644 index 41bb6fafcea..00000000000 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_reacted.molecule_template +++ /dev/null @@ -1,93 +0,0 @@ -this is a molecule template for: water condensation, post-reacting - - 15 atoms - 13 bonds - -Coords - - 1 -4.856280281 -1.050467974 1.432625159 - 2 -5.047194816 -0.935266843 -0.358172771 - 3 -6.526281447 -0.755365854 -0.743523227 - 4 -5.282604074 0.020446894 1.552710361 - 5 -3.860696509 -1.095850190 1.428304925 - 6 -4.662381862 -1.920899862 -0.781524026 - 7 -4.433976540 -0.072765142 -0.784070641 - 8 -5.506279186 0.202610302 4.825815562 - 9 -4.449176624 -0.844592213 4.423366146 - 10 -4.103915981 -0.749628655 2.925195217 - 11 -3.376248536 -1.886171498 2.245643443 - 12 -4.493235430 0.477213651 2.137199034 - 13 -4.849052953 -1.888876753 4.663993750 - 14 -3.491822950 -0.662913310 5.018510248 - 15 -5.020776528 1.189745133 2.805427194 - -Types - - 1 n - 2 c2 - 3 c2 - 4 hw - 5 hn - 6 hc - 7 hc - 8 c2 - 9 c2 - 10 c_1 - 11 o_1 - 12 o* - 13 hc - 14 hc - 15 hw - -Charges - - 1 -0.60533 - 2 -0.01149 - 3 -0.76306 - 4 0.38 - 5 0.29346 - 6 0.18360 - 7 0.15396 - 8 -0.72636 - 9 -0.27437 - 10 0.40603 - 11 -0.65530 - 12 -0.76 - 13 0.21423 - 14 0.18949 - 15 0.38 - -Molecules - - 1 1 - 2 1 - 3 1 - 4 1 - 5 1 - 6 1 - 7 1 - 8 1 - 9 1 - 10 1 - 11 1 - 12 1 - 13 1 - 14 1 - 15 1 - -Bonds - - 1 n-c2 1 2 - 2 n-hn 1 5 - 3 n-c_1 1 10 - 4 c2-c2 2 3 - 5 c2-hc 2 6 - 6 c2-hc 2 7 - 7 hw-o* 4 12 - 8 c2-c2 8 9 - 9 c2-c_1 9 10 - 10 c2-hc 9 13 - 11 c2-hc 9 14 - 12 c_1-o_1 10 11 - 13 hw-o* 15 12 - diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_unreacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_unreacted.molecule_template deleted file mode 100644 index 7e526ab5c35..00000000000 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/rxn1_stp2_unreacted.molecule_template +++ /dev/null @@ -1,94 +0,0 @@ -this is a molecule template for: water condensation, pre-reacting - - 15 atoms - 14 bonds - -Coords - - 1 -4.922858499 -0.946981747 1.146055346 - 2 -5.047194816 -0.935266843 -0.358172771 - 3 -6.526281447 -0.755365854 -0.743523227 - 4 -5.282604074 0.020446894 1.552710361 - 5 -3.860696509 -1.095850190 1.428304925 - 6 -4.662381862 -1.920899862 -0.781524026 - 7 -4.433976540 -0.072765142 -0.784070641 - 8 -5.506279186 0.202610302 4.825815562 - 9 -4.449176624 -0.844592213 4.423366146 - 10 -4.103915981 -0.749628655 2.925195217 - 11 -3.376248536 -1.886171498 2.245643443 - 12 -4.493235430 0.477213651 2.137199034 - 13 -4.849052953 -1.888876753 4.663993750 - 14 -3.491822950 -0.662913310 5.018510248 - 15 -5.020776528 1.189745133 2.805427194 - -Types - - 1 n - 2 c2 - 3 c2 - 4 hn - 5 hn - 6 hc - 7 hc - 8 c2 - 9 c2 - 10 c_1 - 11 o_1 - 12 o - 13 hc - 14 hc - 15 ho - -Charges - - 1 -0.300000 - 2 0.000000 - 3 0.000000 - 4 0.000000 - 5 0.000000 - 6 0.000000 - 7 0.000000 - 8 0.000000 - 9 0.000000 - 10 0.300000 - 11 0.000000 - 12 0.000000 - 13 0.000000 - 14 0.000000 - 15 0.000000 - -Molecules - - 1 1 - 2 1 - 3 1 - 4 1 - 5 1 - 6 1 - 7 1 - 8 1 - 9 1 - 10 1 - 11 1 - 12 1 - 13 1 - 14 1 - 15 1 - -Bonds - - 1 n-c2 1 2 - 2 n-hn 1 4 - 3 n-hn 1 5 - 4 n-c_1 1 10 - 5 c2-c2 2 3 - 6 c2-hc 2 6 - 7 c2-hc 2 7 - 8 c2-c2 8 9 - 9 c2-c_1 9 10 - 10 c2-hc 9 13 - 11 c2-hc 9 14 - 12 c_1-o_1 10 11 - 13 c_1-o 10 12 - 14 o-ho 12 15 - diff --git a/examples/PACKAGES/reaction/tiny_nylon_auto/tiny_nylon.data b/examples/PACKAGES/reaction/tiny_nylon_auto/tiny_nylon.data deleted file mode 100644 index 73c776c4302..00000000000 --- a/examples/PACKAGES/reaction/tiny_nylon_auto/tiny_nylon.data +++ /dev/null @@ -1,820 +0,0 @@ -LAMMPS data file via write_data, version 27 Jun 2024, timestep = 0, units = real - -44 atoms -11 atom types -42 bonds -13 bond types -74 angles -26 angle types -100 dihedrals -33 dihedral types -16 impropers -5 improper types - --25 25 xlo xhi --25 25 ylo yhi --25 25 zlo zhi - -Atom Type Labels - -1 c2 -2 c_1 -3 o -4 hc -5 ho -6 o_1 -7 na -8 hn -9 n -10 hw -11 o* - -Bond Type Labels - -1 c2-hc -2 c2-c2 -3 c_1-o -4 c2-c_1 -5 c_1-o_1 -6 o-ho -7 na-c2 -8 na-hn -9 n-c2 -10 n-hn -11 n-c_1 -12 c2-na -13 hw-o* - -Angle Type Labels - -1 hc-c2-hc -2 c2-c2-hc -3 c2-c2-c2 -4 c2-c_1-o_1 -5 o-c_1-o_1 -6 c2-c_1-o -7 c_1-o-ho -8 c2-c2-c_1 -9 c_1-c2-hc -10 c2-c2-na -11 na-c2-hc -12 c2-na-hn -13 hn-na-hn -14 c2-n-hn -15 c2-n-c_1 -16 hn-n-hn -17 hn-n-c_1 -18 n-c2-c2 -19 n-c2-hc -20 hc-c2-c_1 -21 n-c_1-c2 -22 o_1-c_1-o -23 n-c_1-o_1 -24 n-c_1-o -25 na-c2-c2 -26 hw-o*-hw - -Dihedral Type Labels - -1 c_1-c2-c2-hc -2 hc-c2-c2-hc -3 c2-c2-c2-c_1 -4 c2-c2-c2-hc -5 c2-c2-c2-c2 -6 c2-c_1-o-ho -7 o_1-c_1-o-ho -8 c2-c2-c_1-o -9 hc-c2-c_1-o -10 c2-c2-c_1-o_1 -11 hc-c2-c_1-o_1 -12 na-c2-c2-hc -13 c2-c2-c2-na -14 c2-c2-na-hn -15 hn-na-c2-hc -16 hn-n-c2-c2 -17 hn-n-c2-hc -18 c_1-n-c2-c2 -19 c_1-n-c2-hc -20 c2-n-c_1-c2 -21 c2-n-c_1-o_1 -22 c2-n-c_1-o -23 hn-n-c_1-c2 -24 hn-n-c_1-o_1 -25 hn-n-c_1-o -26 n-c2-c2-c2 -27 n-c2-c2-hc -28 c2-c2-c_1-n -29 hc-c2-c_1-n -30 n-c_1-o-ho -31 hn-na-c2-c2 -32 hc-c2-na-hn -33 na-c2-c2-c2 - -Improper Type Labels - -1 c2-c_1-o-o_1 -2 c2-na-hn-hn -3 c2-c_1-o_1-o -4 c2-n-hn-c_1 -5 n-c_1-c2-o_1 - -Masses - -1 12.0112 -2 12.0112 -3 15.9994 -4 1.00797 -5 1.00797 -6 15.9994 -7 14.0067 -8 1.00797 -9 14.0067 -10 1.00797 -11 15.9994 - -Pair Coeffs # lj/class2/coul/long - -1 0.054 4.01 -2 0.12 3.81 -3 0.24 3.535 -4 0.02 2.7 -5 0.013 1.098 -6 0.267 3.3 -7 0.065 4.07 -8 0.013 1.098 -9 0.106 4.07 -10 0.013 1.098 -11 0.26 3.61 - -Bond Coeffs # class2 - -1 1.101 345 -691.89 844.6 -2 1.53 299.67 -501.77 679.81 -3 1.3649 368.731 -832.478 1274.02 -4 1.5202 253.707 -423.037 396.9 -5 1.202 851.14 -1918.49 2160.77 -6 0.965 532.506 -1282.9 2004.77 -7 1.457 365.805 -699.637 998.484 -8 1.006 466.74 -1073.6 1251.11 -9 1.452 327.166 -547.899 526.5 -10 1.01 462.75 -1053.63 1545.76 -11 1.416 359.159 -558.473 1146.38 -12 1.457 365.805 -699.637 998.484 -13 0.97 563.28 -1428.22 1902.12 - -Angle Coeffs # class2 - -1 107.66 39.641 -12.921 -2.4318 -2 110.77 41.453 -10.604 5.129 -3 112.67 39.516 -7.443 -9.5583 -4 123.145 55.5431 -17.2123 0.1348 -5 118.986 98.6813 -22.2485 10.3673 -6 123.145 55.5431 -17.2123 0.1348 -7 111.254 53.5303 -11.8454 -11.5405 -8 108.53 51.9747 -9.4851 -10.9985 -9 107.734 40.6099 -28.8121 0 -10 111.91 60.7147 -13.3366 -13.0785 -11 110.62 51.3137 -6.7198 -2.6003 -12 110.954 50.8652 -4.4522 -10.0298 -13 107.067 45.252 -7.5558 -9.512 -14 113.868 45.9271 -20.0824 0 -15 111.037 31.8958 -6.6942 -6.837 -16 116.94 37.5749 -8.6676 0 -17 117.961 37.4964 -8.1837 0 -18 114.302 42.6589 -10.5464 -9.3243 -19 108.937 57.401 2.9374 0 -20 107.734 40.6099 -28.8121 0 -21 116.926 39.4193 -10.9945 -8.7733 -22 118.986 98.6813 -22.2485 10.3673 -23 125.542 92.572 -34.48 -11.1871 -24 125.542 92.572 -34.48 -11.1871 -25 111.91 60.7147 -13.3366 -13.0785 -26 103.7 49.84 -11.6 -8 - -BondBond Coeffs - -1 5.3316 1.101 1.101 -2 3.3872 1.53 1.101 -3 0 1.53 1.53 -4 0 1.5202 1.3649 -5 0 1.3649 1.202 -6 46.0685 1.5202 1.202 -7 0 1.3649 0.965 -8 5.4199 1.53 1.5202 -9 0.7115 1.5202 1.101 -10 4.6217 1.53 1.457 -11 12.426 1.457 1.101 -12 -6.4168 1.457 1.006 -13 -1.8749 1.006 1.006 -14 -3.471 1.452 1.01 -15 12.1186 1.452 1.416 -16 -0.5655 1.01 1.01 -17 -4.3126 1.01 1.416 -18 3.5446 1.452 1.53 -19 15.2994 1.452 1.101 -20 0.7115 1.101 1.5202 -21 0 1.416 1.5202 -22 0 1.202 1.3649 -23 138.495 1.416 1.202 -24 0 1.416 1.3649 -25 4.6217 1.457 1.53 -26 -9.5 0.97 0.97 - -BondAngle Coeffs - -1 18.103 18.103 1.101 1.101 -2 20.754 11.421 1.53 1.101 -3 8.016 8.016 1.53 1.53 -4 0 0 1.5202 1.3649 -5 0 0 1.3649 1.202 -6 34.9982 37.1298 1.5202 1.202 -7 0 0 1.3649 0.965 -8 18.1678 15.8758 1.53 1.5202 -9 12.4632 9.1765 1.5202 1.101 -10 6.0876 16.5702 1.53 1.457 -11 42.4332 13.4582 1.457 1.101 -12 31.8096 20.5799 1.457 1.006 -13 28.0322 28.0322 1.006 1.006 -14 11.8828 5.9339 1.452 1.01 -15 3.7812 14.8633 1.452 1.416 -16 19.8125 19.8125 1.01 1.01 -17 10.8422 29.5743 1.01 1.416 -18 4.6031 -5.479 1.452 1.53 -19 34.8907 10.6917 1.452 1.101 -20 9.1765 12.4632 1.101 1.5202 -21 0 0 1.416 1.5202 -22 0 0 1.202 1.3649 -23 62.7124 52.4045 1.416 1.202 -24 0 0 1.416 1.3649 -25 16.5702 6.0876 1.457 1.53 -26 22.35 22.35 0.97 0.97 - -Dihedral Coeffs # class2 - -1 -0.0228 0 0.028 0 -0.1863 0 -2 -0.1432 0 0.0617 0 -0.1083 0 -3 0.0972 0 0.0722 0 -0.2581 0 -4 0 0 0.0316 0 -0.1681 0 -5 0 0 0.0514 0 -0.143 0 -6 0 0 0 0 0 0 -7 -2.7332 0 2.9646 0 -0.0155 0 -8 0 0 0 0 0 0 -9 0 0 0 0 0 0 -10 0.0442 0 0.0292 0 0.0562 0 -11 -0.1804 0 0.0012 0 0.0371 0 -12 -0.2428 0 0.4065 0 -0.3079 0 -13 0.1764 0 0.1766 0 -0.5206 0 -14 -1.1506 0 -0.6344 0 -0.1845 0 -15 -0.5187 0 -0.4837 0 -0.1692 0 -16 -0.0483 0 -0.0077 0 -0.0014 0 -17 -0.0148 0 -0.0791 0 -0.0148 0 -18 0.0143 0 -0.0132 0 0.0091 0 -19 0.0219 0 -0.026 0 0.0714 0 -20 -0.7532 0 2.7392 0 0.0907 0 -21 0.8297 0 3.7234 0 -0.0495 0 -22 0 0 0 0 0 0 -23 0 0 0 0 0 0 -24 -1.6938 0 2.7386 0 -0.336 0 -25 0 0 0 0 0 0 -26 0.0972 0 0.0722 0 -0.2581 0 -27 -0.0228 0 0.028 0 -0.1863 0 -28 0.1693 0 -0.009 0 -0.0687 0 -29 0.1693 0 -0.009 0 -0.0687 0 -30 0 0 0 0 0 0 -31 -1.1506 0 -0.6344 0 -0.1845 0 -32 -0.5187 0 -0.4837 0 -0.1692 0 -33 0.1764 0 0.1766 0 -0.5206 0 - -AngleAngleTorsion Coeffs - -1 -5.3624 108.53 110.77 -2 -12.564 110.77 110.77 -3 -0.3801 112.67 108.53 -4 -16.164 112.67 110.77 -5 -22.045 112.67 112.67 -6 0 0 111.254 -7 0 118.985 111.254 -8 0 108.53 0 -9 0 107.734 0 -10 -8.019 108.53 123.145 -11 -15.3496 107.734 123.145 -12 -15.7572 111.91 110.77 -13 -27.3953 112.67 111.91 -14 -7.5499 111.91 110.954 -15 -10.4258 110.62 110.954 -16 -4.6337 113.868 114.302 -17 -6.659 113.868 108.937 -18 -7.4314 111.037 114.302 -19 -8.1335 111.037 108.937 -20 -6.5335 111.037 116.926 -21 -15.5547 111.037 125.542 -22 0 111.037 0 -23 -1.3234 117.961 116.926 -24 -7.3186 117.961 125.542 -25 0 117.961 0 -26 -1.0631 114.302 112.67 -27 -12.7974 114.302 110.77 -28 -5.4514 108.53 116.926 -29 -12.2417 107.734 116.926 -30 0 0 111.254 -31 -7.5499 110.954 111.91 -32 -10.4258 110.954 110.62 -33 -27.3953 111.91 112.67 - -EndBondTorsion Coeffs - -1 -0.0204 0.3628 -0.4426 -0.0097 -0.0315 -0.0755 1.5202 1.101 -2 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 -3 0.0062 -0.0002 0.0036 0.0055 0.006 -0.0009 1.53 1.5202 -4 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 -5 -0.0732 0 0 -0.0732 0 0 1.53 1.53 -6 0 0 0 0 0 0 1.5202 0.965 -7 0 0 0 0 0 0 1.202 0.965 -8 0 0 0 0 0 0 1.53 1.3649 -9 0 0 0 0 0 0 1.101 1.3649 -10 0.2654 0.0503 0.1046 -0.281 0.0816 -0.1522 1.53 1.202 -11 1.2143 0.2831 0.3916 -0.2298 0.0354 0.3853 1.101 1.202 -12 0.1022 0.209 0.6433 0.196 0.7056 0.112 1.457 1.101 -13 0.1032 0.5896 -0.4836 0.0579 -0.0043 -0.1906 1.53 1.457 -14 -0.9466 0.9356 -0.5542 0.057 0.0625 0.4112 1.53 1.006 -15 -1.1685 0.9266 -0.0993 0.085 0.3061 0.2104 1.101 1.006 -16 -0.0992 -0.0727 -0.4139 0.132 0.0015 0.1324 1.01 1.53 -17 -0.4894 0.1644 0.3105 -0.8983 0.2826 0.0881 1.01 1.101 -18 -0.1245 -0.9369 0.7781 -0.2033 0.0035 0.056 1.416 1.53 -19 0.2292 1.1732 -0.058 -0.3667 0.8197 0.1335 1.416 1.101 -20 0.2299 -0.1141 -0.1424 0.0933 -0.4631 0.2883 1.452 1.5202 -21 0.1598 0.7253 -0.1007 0.1226 -2.1326 0.5581 1.452 1.202 -22 0 0 0 0 0 0 1.452 1.3649 -23 0.6413 0.1676 0.144 -0.6979 0.5619 0.4212 1.01 1.5202 -24 0.1214 0.1936 0.0816 -0.7604 -2.6431 1.2467 1.01 1.202 -25 0 0 0 0 0 0 1.01 1.3649 -26 -0.0797 -0.0406 0.0255 0.0742 0.0105 0.0518 1.452 1.53 -27 0.3022 0.2513 0.4641 -0.0601 -0.3763 -0.1876 1.452 1.101 -28 -0.2631 -0.0076 -0.1145 -0.2751 -0.3058 -0.1767 1.53 1.416 -29 -0.0268 0.7836 0.0035 0.3552 -0.2685 0.5834 1.101 1.416 -30 0 0 0 0 0 0 1.416 0.965 -31 0.057 0.0625 0.4112 -0.9466 0.9356 -0.5542 1.006 1.53 -32 0.085 0.3061 0.2104 -1.1685 0.9266 -0.0993 1.006 1.101 -33 0.0579 -0.0043 -0.1906 0.1032 0.5896 -0.4836 1.457 1.53 - -MiddleBondTorsion Coeffs - -1 -3.5039 1.2458 -0.761 1.53 -2 -14.261 -0.5322 -0.4864 1.53 -3 -1.5945 0.2267 -0.6911 1.53 -4 -14.879 -3.6581 -0.3138 1.53 -5 -17.787 -7.1877 0 1.53 -6 0 0 0 1.3649 -7 0 0 0 1.3649 -8 0 0 0 1.5202 -9 0 0 0 1.5202 -10 0.3388 -0.1096 0.1219 1.5202 -11 0.2359 0.9139 0.9594 1.5202 -12 -10.4959 -0.7647 -0.0545 1.53 -13 -15.4174 -7.3055 -1.0749 1.53 -14 -2.2208 0.5479 -0.3527 1.457 -15 -3.4611 1.6996 -0.6007 1.457 -16 -3.5406 -3.3866 0.0352 1.452 -17 -1.1752 2.8058 0.8083 1.452 -18 -3.9501 -0.4002 -0.6798 1.452 -19 -0.6899 -2.2646 1.1579 1.452 -20 0 0 0 1.416 -21 -8.8301 14.3079 -1.7716 1.416 -22 0 0 0 1.416 -23 0 0 0 1.416 -24 -0.9084 6.1447 -0.4852 1.416 -25 0 0 0 1.416 -26 -4.2324 -3.3023 -1.3244 1.53 -27 -4.1028 -0.5941 -0.047 1.53 -28 0 0 0 1.5202 -29 0 0 0 1.5202 -30 0 0 0 1.3649 -31 -2.2208 0.5479 -0.3527 1.457 -32 -3.4611 1.6996 -0.6007 1.457 -33 -15.4174 -7.3055 -1.0749 1.53 - -BondBond13 Coeffs - -1 0 1.5202 1.101 -2 0 1.101 1.101 -3 0 1.53 1.5202 -4 0 1.53 1.101 -5 0 1.53 1.53 -6 0 1.5202 0.965 -7 0 1.202 0.965 -8 0 1.53 1.3649 -9 0 1.101 1.3649 -10 0 1.53 1.202 -11 0 1.101 1.202 -12 0 1.457 1.101 -13 0 1.53 1.457 -14 0 1.53 1.006 -15 0 1.101 1.006 -16 0 1.01 1.53 -17 0 1.01 1.101 -18 0 1.416 1.53 -19 0 1.416 1.101 -20 0 1.452 1.5202 -21 0 1.452 1.202 -22 0 1.452 1.3649 -23 0 1.01 1.5202 -24 0 1.01 1.202 -25 0 1.01 1.3649 -26 0 1.452 1.53 -27 0 1.452 1.101 -28 0 1.53 1.416 -29 0 1.101 1.416 -30 0 1.416 0.965 -31 0 1.006 1.53 -32 0 1.006 1.101 -33 0 1.457 1.53 - -AngleTorsion Coeffs - -1 -0.7466 -0.9448 -0.6321 0.0162 1.4211 -1.4092 108.53 110.77 -2 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 -3 -0.2607 0.3203 -0.2283 0.0515 -0.0674 -0.0474 112.67 108.53 -4 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 -5 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 -6 0 0 0 0 0 0 0 111.254 -7 0 0 0 0 0 0 118.985 111.254 -8 0 0 0 0 0 0 108.53 0 -9 0 0 0 0 0 0 107.734 0 -10 0.0885 -1.3703 -0.5452 0.675 0.5965 0.6725 108.53 123.145 -11 9.1299 -0.4847 0.3582 -1.4946 0.7308 -0.2083 107.734 123.145 -12 -1.1075 0.282 0.8318 0.5111 1.6328 -1.0155 111.91 110.77 -13 -1.9225 -1.345 0.221 2.0125 0.944 -2.7612 112.67 111.91 -14 -3.343 4.4558 -0.0346 0.2873 -0.8072 -0.096 111.91 110.954 -15 -3.9582 2.0063 0.3213 -0.4294 -0.4442 -0.6141 110.62 110.954 -16 -0.5807 0.2041 -0.1384 -2.8967 2.7084 -0.0375 113.868 114.302 -17 -0.3868 0.2041 0.0445 -3.7022 1.3876 0.2393 113.868 108.937 -18 -1.523 1.1296 0.7167 -0.7555 0.0564 1.2177 111.037 114.302 -19 0.0372 -0.3418 -0.0775 -1.5157 2.0781 0.5364 111.037 108.937 -20 5.916 1.7856 0.4052 4.2133 2.9302 3.2903 111.037 116.926 -21 7.4427 2.1505 -0.2206 4.4466 4.0317 1.7129 111.037 125.542 -22 0 0 0 0 0 0 111.037 0 -23 1.9306 0.2105 0.0557 -2.2134 1.2909 0.9726 117.961 116.926 -24 2.3848 0.703 0.1399 -2.6238 0.3606 0.5474 117.961 125.542 -25 0 0 0 0 0 0 117.961 0 -26 0.2039 0.1602 -0.7946 -0.5501 -1.6982 0.2485 114.302 112.67 -27 -1.982 0.2325 -0.3928 -1.2469 1.6933 -1.2081 114.302 110.77 -28 2.1802 -0.0335 -1.3816 2.1221 0.5032 -0.0767 108.53 116.926 -29 7.095 0.0075 0.691 2.0013 0.5068 0.8406 107.734 116.926 -30 0 0 0 0 0 0 0 111.254 -31 0.2873 -0.8072 -0.096 -3.343 4.4558 -0.0346 110.954 111.91 -32 -0.4294 -0.4442 -0.6141 -3.9582 2.0063 0.3213 110.954 110.62 -33 2.0125 0.944 -2.7612 -1.9225 -1.345 0.221 111.91 112.67 - -Improper Coeffs # class2 - -1 0 0 -2 0 0 -3 0 0 -4 0 0 -5 24.3329 0 - -AngleAngle Coeffs - -1 0 0 0 0 118.985 123.145 -2 0.2738 -0.4825 0.2738 110.77 107.66 110.77 -3 -1.3199 -1.3199 0.1184 112.67 110.77 110.77 -4 2.0403 -1.8202 1.0827 108.53 107.734 110.77 -5 0 0 0 116.926 123.145 125.542 - -Atoms # full - -1 1 c2 -0.37128 12.288168 0.738732 4.37428 -2 1 c_1 0.77363 13.959928 -0.883144 5.090597 -3 1 o -0.68333 14.411288 -1.994419 5.68216 -4 1 hc 0.20049 12.881083 0.872503 3.506176 -5 1 hc 0.19609 11.232775 0.801641 3.998777 -6 1 ho 0.48328 13.704366 -2.470396 6.130105 -7 1 c2 -0.46692 12.489752 -0.793693 4.710639 -8 1 c2 -0.38182 12.455071 1.866388 5.38587 -9 1 c2 -0.47583 11.248961 1.901849 6.347664 -10 1 c_1 0.78608 10.005971 2.46671 5.77284 -11 1 o_1 -0.56991 14.79536 -0.034436 4.807367 -12 1 o_1 -0.58244 9.115239 1.654547 5.617002 -13 1 o -0.68598 9.745096 3.807654 5.573585 -14 1 hc 0.20664 12.248215 -1.371492 3.808598 -15 1 hc 0.21572 11.715755 -1.036825 5.500449 -16 1 hc 0.18182 12.559724 2.807687 4.858452 -17 1 hc 0.21541 13.299968 1.61657 6.123781 -18 1 hc 0.20587 11.650505 2.330454 7.28241 -19 1 hc 0.22795 10.88842 0.913219 6.637162 -20 1 ho 0.48600 10.550073 4.294209 5.758192 -21 2 c2 -0.38667 5.851425 1.929552 6.038335 -22 2 c2 -0.17544 6.741509 3.160751 6.233074 -23 2 na -0.79903 7.957761 3.12178 5.252257 -24 2 na -0.79111 2.599653 -2.25894 5.985863 -25 2 c2 -0.17576 3.834337 -1.907078 5.441528 -26 2 c2 -0.38091 4.810793 -1.083699 6.310184 -27 2 hc 0.19062 6.505912 1.182799 5.449104 -28 2 hc 0.18951 5.156429 2.256468 5.348423 -29 2 hc 0.17321 7.232782 3.178785 7.181911 -30 2 hc 0.16772 6.251671 4.103621 6.222913 -31 2 hn 0.33245 8.249909 4.070668 4.881297 -32 2 hn 0.34480 7.813025 2.623184 4.400744 -33 2 hn 0.33793 2.626695 -2.857547 6.817247 -34 2 hn 0.33306 1.955281 -2.684319 5.32846 -35 2 hc 0.17708 3.637708 -1.322842 4.469265 -36 2 hc 0.15806 4.41557 -2.739689 4.997336 -37 2 hc 0.18117 5.710714 -1.010014 5.642798 -38 2 hc 0.18224 5.103831 -1.696423 7.160345 -39 2 c2 -0.38394 5.270763 1.286629 7.308822 -40 2 hc 0.17720 4.834381 2.168531 7.931687 -41 2 hc 0.18425 6.118354 0.786724 7.794709 -42 2 c2 -0.37058 4.273849 0.167695 6.957862 -43 2 hc 0.18777 3.792544 -0.081782 7.904418 -44 2 hc 0.18490 3.527495 0.674238 6.348869 - -Velocities - -1 -0.002462698962621882 -0.0015920230003311222 -0.003062192778611524 -2 0.009508241670438584 -0.006990316616750725 0.013702671335945608 -3 0.0023431518493187576 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0.005113650268546125 -18 0.007674177860704811 0.01862985663545928 -0.011300096447670932 -19 -0.01861613877528112 0.0010848388547730185 -0.005711843368779858 -20 0.005413757224147906 -0.014564578166395727 -0.01261842044190954 -21 0.005847352145231226 -0.004059528600033209 -0.0062517801580146415 -22 0.0036402033824753104 -0.0014629540504663154 -0.004003071231889805 -23 0.009026630501910769 -0.0027511425384659687 0.004557640256543714 -24 -0.013102302415548614 -0.004728670396530579 -0.0018966887841189517 -25 0.007862168262110317 -0.004204631354094957 0.000968879573747513 -26 -0.004738017643833797 0.009609044194077583 -0.008759243138703934 -27 0.005431165881163252 0.02003222466349599 -0.00949520764898085 -28 -0.0029056381493904374 0.0033317109723156875 0.016650350064426677 -29 -0.006456994403348912 0.002842398354195954 -0.026066912906505167 -30 -0.022173867823429387 0.014628839880961319 -0.02333083396140238 -31 0.009192571338198311 -0.0025697556639281928 -0.012822203161488303 -32 -0.00832069750519279 -0.0022538429924858707 0.007762024411858031 -33 0.019920685674825727 0.00503177648484941 -0.021106672824976403 -34 0.014118463330250982 0.017455545466840316 -0.012482101375598437 -35 -0.006111650564043797 0.013353021777303568 -0.025492434283827668 -36 0.009100152156585965 0.00557377745052224 0.014573768978939985 -37 0.0016523593470528035 -0.022107518020000917 0.020311423445130115 -38 -0.01034627539347186 0.01605585658635179 0.005548912701926242 -39 -0.0032054811383248638 0.0016779208962376315 0.002939050953753566 -40 0.019649219364916443 0.004081577652322286 -0.009842244116604127 -41 0.0005696169758816036 0.0007136113223474148 0.004633576422025626 -42 0.0022221300208006252 0.0036217319632558197 -0.006329939850345515 -43 0.002571017273484117 0.008002917981448292 0.01999298692846819 -44 -0.006082758182267466 -0.011834273655641976 0.020526923045885208 - -Bonds - -1 c2-hc 1 5 -2 c2-hc 1 4 -3 c2-c2 1 7 -4 c2-c2 1 8 -5 c_1-o 2 3 -6 c_1-o_1 2 11 -7 o-ho 3 6 -8 c2-c_1 7 2 -9 c2-hc 7 14 -10 c2-hc 7 15 -11 c2-c2 8 9 -12 c2-hc 8 16 -13 c2-hc 8 17 -14 c2-c_1 9 10 -15 c2-hc 9 18 -16 c2-hc 9 19 -17 c_1-o_1 10 12 -18 c_1-o 10 13 -19 o-ho 13 20 -20 c2-c2 21 22 -21 c2-hc 21 27 -22 c2-hc 21 28 -23 c2-c2 21 39 -24 na-c2 22 23 -25 c2-hc 22 29 -26 c2-hc 22 30 -27 na-hn 23 31 -28 na-hn 23 32 -29 na-hn 24 33 -30 na-hn 24 34 -31 na-c2 25 24 -32 c2-c2 25 26 -33 c2-hc 25 35 -34 c2-hc 25 36 -35 c2-hc 26 37 -36 c2-hc 26 38 -37 c2-c2 26 42 -38 c2-hc 39 40 -39 c2-hc 39 41 -40 c2-c2 39 42 -41 c2-hc 42 43 -42 c2-hc 42 44 - -Angles - -1 hc-c2-hc 5 1 4 -2 c2-c2-hc 7 1 5 -3 c2-c2-hc 8 1 5 -4 c2-c2-hc 7 1 4 -5 c2-c2-hc 8 1 4 -6 c2-c2-c2 7 1 8 -7 c2-c_1-o_1 7 2 3 -8 o-c_1-o_1 3 2 11 -9 c2-c_1-o 7 2 11 -10 c_1-o-ho 2 3 6 -11 c2-c2-c_1 1 7 2 -12 c2-c2-hc 1 7 14 -13 c2-c2-hc 1 7 15 -14 c_1-c2-hc 2 7 14 -15 c_1-c2-hc 2 7 15 -16 hc-c2-hc 14 7 15 -17 c2-c2-c2 1 8 9 -18 c2-c2-hc 1 8 16 -19 c2-c2-hc 1 8 17 -20 c2-c2-hc 9 8 16 -21 c2-c2-hc 9 8 17 -22 hc-c2-hc 16 8 17 -23 c2-c2-c_1 8 9 10 -24 c2-c2-hc 8 9 18 -25 c2-c2-hc 8 9 19 -26 c_1-c2-hc 10 9 18 -27 c_1-c2-hc 10 9 19 -28 hc-c2-hc 18 9 19 -29 c2-c_1-o 9 10 12 -30 c2-c_1-o_1 9 10 13 -31 o-c_1-o_1 13 10 12 -32 c_1-o-ho 10 13 20 -33 c2-c2-hc 22 21 27 -34 c2-c2-hc 22 21 28 -35 c2-c2-c2 22 21 39 -36 hc-c2-hc 27 21 28 -37 c2-c2-hc 39 21 27 -38 c2-c2-hc 39 21 28 -39 c2-c2-na 21 22 23 -40 c2-c2-hc 21 22 29 -41 c2-c2-hc 21 22 30 -42 na-c2-hc 23 22 29 -43 na-c2-hc 23 22 30 -44 hc-c2-hc 29 22 30 -45 c2-na-hn 22 23 31 -46 c2-na-hn 22 23 32 -47 hn-na-hn 31 23 32 -48 c2-na-hn 25 24 33 -49 c2-na-hn 25 24 34 -50 hn-na-hn 33 24 34 -51 c2-c2-na 26 25 24 -52 na-c2-hc 24 25 35 -53 na-c2-hc 24 25 36 -54 c2-c2-hc 26 25 35 -55 c2-c2-hc 26 25 36 -56 hc-c2-hc 35 25 36 -57 c2-c2-hc 25 26 37 -58 c2-c2-hc 25 26 38 -59 c2-c2-c2 25 26 42 -60 hc-c2-hc 37 26 38 -61 c2-c2-hc 42 26 37 -62 c2-c2-hc 42 26 38 -63 c2-c2-hc 21 39 40 -64 c2-c2-hc 21 39 41 -65 c2-c2-c2 21 39 42 -66 hc-c2-hc 40 39 41 -67 c2-c2-hc 42 39 40 -68 c2-c2-hc 42 39 41 -69 c2-c2-c2 26 42 39 -70 c2-c2-hc 26 42 43 -71 c2-c2-hc 26 42 44 -72 c2-c2-hc 39 42 43 -73 c2-c2-hc 39 42 44 -74 hc-c2-hc 43 42 44 - -Dihedrals - -1 hc-c2-c2-hc 5 1 7 14 -2 hc-c2-c2-hc 5 1 7 15 -3 hc-c2-c2-hc 4 1 7 14 -4 hc-c2-c2-hc 4 1 7 15 -5 c2-c2-c2-c_1 8 1 7 2 -6 c2-c2-c2-hc 8 1 7 14 -7 c2-c2-c2-hc 8 1 7 15 -8 hc-c2-c2-hc 5 1 8 16 -9 hc-c2-c2-hc 5 1 8 17 -10 hc-c2-c2-hc 4 1 8 16 -11 hc-c2-c2-hc 4 1 8 17 -12 c2-c2-c2-c2 7 1 8 9 -13 c2-c2-c2-hc 7 1 8 16 -14 c2-c2-c2-hc 7 1 8 17 -15 c2-c_1-o-ho 7 2 3 6 -16 o_1-c_1-o-ho 11 2 3 6 -17 c_1-c2-c2-hc 2 7 1 5 -18 c_1-c2-c2-hc 2 7 1 4 -19 c2-c2-c_1-o 1 7 2 3 -20 hc-c2-c_1-o 14 7 2 3 -21 hc-c2-c_1-o 15 7 2 3 -22 c2-c2-c_1-o_1 1 7 2 11 -23 hc-c2-c_1-o_1 14 7 2 11 -24 hc-c2-c_1-o_1 15 7 2 11 -25 c2-c2-c2-hc 9 8 1 5 -26 c2-c2-c2-hc 9 8 1 4 -27 c2-c2-c2-c_1 1 8 9 10 -28 c2-c2-c2-hc 1 8 9 18 -29 c2-c2-c2-hc 1 8 9 19 -30 hc-c2-c2-hc 16 8 9 18 -31 hc-c2-c2-hc 16 8 9 19 -32 hc-c2-c2-hc 17 8 9 18 -33 hc-c2-c2-hc 17 8 9 19 -34 c_1-c2-c2-hc 10 9 8 16 -35 c_1-c2-c2-hc 10 9 8 17 -36 c2-c2-c_1-o_1 8 9 10 12 -37 c2-c2-c_1-o 8 9 10 13 -38 hc-c2-c_1-o_1 18 9 10 12 -39 hc-c2-c_1-o 18 9 10 13 -40 hc-c2-c_1-o_1 19 9 10 12 -41 hc-c2-c_1-o 19 9 10 13 -42 c2-c_1-o-ho 9 10 13 20 -43 o_1-c_1-o-ho 12 10 13 20 -44 hc-c2-c2-hc 27 21 22 29 -45 hc-c2-c2-hc 27 21 22 30 -46 hc-c2-c2-hc 28 21 22 29 -47 hc-c2-c2-hc 28 21 22 30 -48 c2-c2-c2-na 39 21 22 23 -49 c2-c2-c2-hc 39 21 22 29 -50 c2-c2-c2-hc 39 21 22 30 -51 c2-c2-c2-hc 22 21 39 40 -52 c2-c2-c2-hc 22 21 39 41 -53 c2-c2-c2-c2 22 21 39 42 -54 hc-c2-c2-hc 27 21 39 40 -55 hc-c2-c2-hc 27 21 39 41 -56 hc-c2-c2-hc 28 21 39 40 -57 hc-c2-c2-hc 28 21 39 41 -58 na-c2-c2-hc 23 22 21 27 -59 na-c2-c2-hc 23 22 21 28 -60 c2-c2-na-hn 21 22 23 31 -61 c2-c2-na-hn 21 22 23 32 -62 hn-na-c2-hc 29 22 23 31 -63 hn-na-c2-hc 29 22 23 32 -64 hn-na-c2-hc 30 22 23 31 -65 hn-na-c2-hc 30 22 23 32 -66 c2-c2-na-hn 26 25 24 33 -67 hn-na-c2-hc 35 25 24 33 -68 hn-na-c2-hc 36 25 24 33 -69 c2-c2-na-hn 26 25 24 34 -70 hn-na-c2-hc 35 25 24 34 -71 hn-na-c2-hc 36 25 24 34 -72 na-c2-c2-hc 24 25 26 37 -73 na-c2-c2-hc 24 25 26 38 -74 hc-c2-c2-hc 35 25 26 37 -75 hc-c2-c2-hc 35 25 26 38 -76 hc-c2-c2-hc 36 25 26 37 -77 hc-c2-c2-hc 36 25 26 38 -78 c2-c2-c2-na 42 26 25 24 -79 c2-c2-c2-hc 42 26 25 35 -80 c2-c2-c2-hc 42 26 25 36 -81 c2-c2-c2-c2 25 26 42 39 -82 c2-c2-c2-hc 25 26 42 43 -83 c2-c2-c2-hc 25 26 42 44 -84 hc-c2-c2-hc 37 26 42 43 -85 hc-c2-c2-hc 37 26 42 44 -86 hc-c2-c2-hc 38 26 42 43 -87 hc-c2-c2-hc 38 26 42 44 -88 c2-c2-c2-hc 42 39 21 27 -89 c2-c2-c2-hc 42 39 21 28 -90 c2-c2-c2-c2 21 39 42 26 -91 c2-c2-c2-hc 21 39 42 43 -92 c2-c2-c2-hc 21 39 42 44 -93 hc-c2-c2-hc 40 39 42 43 -94 hc-c2-c2-hc 40 39 42 44 -95 hc-c2-c2-hc 41 39 42 43 -96 hc-c2-c2-hc 41 39 42 44 -97 c2-c2-c2-hc 39 42 26 37 -98 c2-c2-c2-hc 39 42 26 38 -99 c2-c2-c2-hc 26 42 39 40 -100 c2-c2-c2-hc 26 42 39 41 - -Impropers - -1 c2-na-hn-hn 7 1 4 5 -2 c2-na-hn-hn 8 1 4 5 -3 c2-c_1-o_1-o 7 1 8 5 -4 c2-c_1-o_1-o 7 1 8 4 -5 c2-c_1-o-o_1 7 2 3 11 -6 c2-n-hn-c_1 1 7 2 14 -7 c2-n-hn-c_1 1 7 2 15 -8 c2-na-hn-hn 1 7 14 15 -9 c2-c_1-o_1-o 1 8 9 16 -10 c2-c_1-o_1-o 1 8 9 17 -11 c2-na-hn-hn 1 8 16 17 -12 c2-na-hn-hn 9 8 16 17 -13 c2-n-hn-c_1 8 9 10 18 -14 c2-n-hn-c_1 8 9 10 19 -15 c2-na-hn-hn 8 9 18 19 -16 c2-c_1-o-o_1 9 10 13 12 diff --git a/examples/PACKAGES/reaction/tiny_nylon_wildcards/in.tiny_nylon.stabilized b/examples/PACKAGES/reaction/tiny_nylon_wildcards/in.tiny_nylon.stabilized index 082f0085eaa..6dec275a6de 100644 --- a/examples/PACKAGES/reaction/tiny_nylon_wildcards/in.tiny_nylon.stabilized +++ b/examples/PACKAGES/reaction/tiny_nylon_wildcards/in.tiny_nylon.stabilized @@ -31,10 +31,10 @@ read_data tiny_nylon.data & velocity all create 300.0 4928459 dist gaussian -molecule mol1 rxn1_stp1_unreacted.json -molecule mol2 rxn1_stp1_reacted.json -molecule mol3 rxn1_stp2_unreacted.json -molecule mol4 rxn1_stp2_reacted.json +molecule mol1 rxn1_stp1_unreacted.json auto adi +molecule mol2 rxn1_stp1_reacted.json auto adi +molecule mol3 rxn1_stp2_unreacted.json auto adi +molecule mol4 rxn1_stp2_reacted.json auto adi thermo 50 diff --git a/examples/PACKAGES/reaction/tiny_nylon_wildcards/rxn1_stp1_reacted.json b/examples/PACKAGES/reaction/tiny_nylon_wildcards/rxn1_stp1_reacted.json index f8b1ed0ef18..7639662c215 100644 --- a/examples/PACKAGES/reaction/tiny_nylon_wildcards/rxn1_stp1_reacted.json +++ b/examples/PACKAGES/reaction/tiny_nylon_wildcards/rxn1_stp1_reacted.json @@ -93,85 +93,5 @@ [ "c_1-o", 10, 12], [ "o-ho", 12, 15] ] - }, - "angles": { - "format": ["angle-type", "atom1", "atom2", "atom3"], - "data": [ - ["c2-n-hn", 2, 1, 4], - ["c2-n-hn", 2, 1, 5], - ["c2-n-c_1", 2, 1, 10], - ["hn-n-hn", 4, 1, 5], - ["hn-n-c_1", 4, 1, 10], - ["hn-n-c_1", 5, 1, 10], - ["n-c2-c2", 1, 2, 3], - ["n-c2-hc", 1, 2, 6], - ["n-c2-hc", 1, 2, 7], - [ "c2-c2-hc", 3, 2, 6], - [ "c2-c2-hc", 3, 2, 7], - [ "hc-c2-hc", 6, 2, 7], - [ "c2-c2-c2", 2, 3, 16], - [ "c2-c2-hc", 2, 3, 17], - [ "c2-c2-hc", 2, 3, 18], - [ "c2-c2-hc", 16, 3, 17], - [ "c2-c2-hc", 16, 3, 18], - [ "hc-c2-hc", 17, 3, 18], - [ "c2-c2-c_1", 8, 9, 10], - [ "c2-c2-hc", 8, 9, 13], - [ "c2-c2-hc", 8, 9, 14], - [ "hc-c2-c_1", 13, 9, 10], - [ "hc-c2-c_1", 14, 9, 10], - [ "hc-c2-hc", 13, 9, 14], - [ "c2-c_1-o_1", 9, 10, 11], - [ "c2-c_1-o", 9, 10, 12], - [ "n-c_1-c2", 1, 10, 9], - [ "o_1-c_1-o", 11, 10, 12], - [ "n-c_1-o_1", 1, 10, 11], - [ "n-c_1-o", 1, 10, 12], - [ "c_1-o-ho", 10, 12, 15] - ] - }, - "dihedrals": { - "format": ["dihedral-type", "atom1", "atom2", "atom3", "atom4"], - "data": [ - ["hn-n-c2-c2", 4, 1, 2, 3], - ["hn-n-c2-hc", 4, 1, 2, 6], - ["hn-n-c2-hc", 4, 1, 2, 7], - ["hn-n-c2-c2", 5, 1, 2, 3], - ["hn-n-c2-hc", 5, 1, 2, 6], - ["hn-n-c2-hc", 5, 1, 2, 7], - ["c_1-n-c2-c2", 10, 1, 2, 3], - ["c_1-n-c2-hc", 10, 1, 2, 6], - ["c_1-n-c2-hc", 10, 1, 2, 7], - [ "c2-n-c_1-c2", 2, 1, 10, 9], - [ "c2-n-c_1-o_1", 2, 1, 10, 11], - [ "c2-n-c_1-o", 2, 1, 10, 12], - [ "hn-n-c_1-c2", 4, 1, 10, 9], - [ "hn-n-c_1-o_1", 4, 1, 10, 11], - [ "hn-n-c_1-o", 4, 1, 10, 12], - [ "hn-n-c_1-c2", 5, 1, 10, 9], - [ "hn-n-c_1-o_1", 5, 1, 10, 11], - [ "hn-n-c_1-o", 5, 1, 10, 12], - [ "n-c2-c2-c2", 1, 2, 3, 16], - [ "n-c2-c2-hc", 1, 2, 3, 17], - [ "n-c2-c2-hc", 1, 2, 3, 18], - [ "c2-c2-c2-hc", 16, 3, 2, 6], - [ "hc-c2-c2-hc", 6, 2, 3, 17], - [ "hc-c2-c2-hc", 6, 2, 3, 18], - [ "c2-c2-c2-hc", 16, 3, 2, 7], - [ "hc-c2-c2-hc", 7, 2, 3, 17], - [ "hc-c2-c2-hc", 7, 2, 3, 18], - [ "c2-c2-c_1-o_1", 8, 9, 10, 11], - [ "c2-c2-c_1-o", 8, 9, 10, 12], - [ "c2-c2-c_1-n", 8, 9, 10, 1], - [ "hc-c2-c_1-o_1", 13, 9, 10, 11], - [ "hc-c2-c_1-o", 13, 9, 10, 12], - [ "hc-c2-c_1-n", 13, 9, 10, 1], - [ "hc-c2-c_1-o_1", 14, 9, 10, 11], - [ "hc-c2-c_1-o", 14, 9, 10, 12], - [ "hc-c2-c_1-n", 14, 9, 10, 1], - [ "c2-c_1-o-ho", 9, 10, 12, 15], - [ "o_1-c_1-o-ho", 11, 10, 12, 15], - [ "n-c_1-o-ho", 1, 10, 12, 15] - ] } } diff --git a/examples/PACKAGES/reaction/tiny_nylon_wildcards/rxn1_stp1_unreacted.json b/examples/PACKAGES/reaction/tiny_nylon_wildcards/rxn1_stp1_unreacted.json index be909ee2174..9fcd19e9f20 100644 --- a/examples/PACKAGES/reaction/tiny_nylon_wildcards/rxn1_stp1_unreacted.json +++ b/examples/PACKAGES/reaction/tiny_nylon_wildcards/rxn1_stp1_unreacted.json @@ -93,64 +93,6 @@ [ "o-ho", 12, 15] ] }, - "angles": { - "format": ["angle-type", "atom1", "atom2", "atom3"], - "data": [ - ["c2-na-hn", 2, 1, 4], - ["c2-na-hn", 2, 1, 5], - ["hn-na-hn", 4, 1, 5], - ["na-c2-c2", 1, 2, 3], - ["na-c2-hc", 1, 2, 6], - ["na-c2-hc", 1, 2, 7], - ["c2-c2-hc", 3, 2, 6], - ["c2-c2-hc", 3, 2, 7], - ["hc-c2-hc", 6, 2, 7], - [ "c2-c2-c2", 2, 3, 16], - [ "c2-c2-hc", 2, 3, 17], - [ "c2-c2-hc", 2, 3, 18], - [ "c2-c2-hc", 16, 3, 17], - [ "c2-c2-hc", 16, 3, 18], - [ "hc-c2-hc", 17, 3, 18], - [ "c2-c2-c_1", 8, 9, 10], - [ "c2-c2-hc", 8, 9, 13], - [ "c2-c2-hc", 8, 9, 14], - [ "hc-c2-c_1", 13, 9, 10], - [ "hc-c2-c_1", 14, 9, 10], - [ "hc-c2-hc", 13, 9, 14], - [ "c2-c_1-o_1", 9, 10, 11], - [ "c2-c_1-o", 9, 10, 12], - [ "o_1-c_1-o", 11, 10, 12], - [ "c_1-o-ho", 10, 12, 15] - ] - }, - "dihedrals": { - "format": ["dihedral-type", "atom1", "atom2", "atom3", "atom4"], - "data": [ - ["hn-na-c2-c2", 4, 1, 2, 3], - ["hn-na-c2-hc", 4, 1, 2, 6], - ["hn-na-c2-hc", 4, 1, 2, 7], - ["hn-na-c2-c2", 5, 1, 2, 3], - ["hn-na-c2-hc", 5, 1, 2, 6], - ["hn-na-c2-hc", 5, 1, 2, 7], - ["na-c2-c2-c2", 1, 2, 3, 16], - ["na-c2-c2-hc", 1, 2, 3, 17], - ["na-c2-c2-hc", 1, 2, 3, 18], - [ "c2-c2-c2-hc", 16, 3, 2, 6], - [ "hc-c2-c2-hc", 6, 2, 3, 17], - [ "hc-c2-c2-hc", 6, 2, 3, 18], - [ "c2-c2-c2-hc", 16, 3, 2, 7], - [ "hc-c2-c2-hc", 7, 2, 3, 17], - [ "hc-c2-c2-hc", 7, 2, 3, 18], - [ "c2-c2-c_1-o_1", 8, 9, 10, 11], - [ "c2-c2-c_1-o", 8, 9, 10, 12], - [ "hc-c2-c_1-o_1", 13, 9, 10, 11], - [ "hc-c2-c_1-o", 13, 9, 10, 12], - [ "hc-c2-c_1-o_1", 14, 9, 10, 11], - [ "hc-c2-c_1-o", 14, 9, 10, 12], - [ "c2-c_1-o-ho", 9, 10, 12, 15], - [ "o_1-c_1-o-ho", 11, 10, 12, 15] - ] - }, "charges": { "format": ["atom-id", "charge"], "data": [ @@ -173,12 +115,5 @@ [17, 0.0], [18, 0.0] ] - }, - "impropers": { - "format": [ "improper-type", "atom1", "atom2", "atom3", "atom4"], - "data": [ - [ "c2-na-hn-hn", 2, 1, 4, 5], - [ "c2-c_1-o_1-o", 9, 10, 11, 12] - ] } } diff --git a/examples/PACKAGES/reaction/tiny_nylon_wildcards/rxn1_stp2_reacted.json b/examples/PACKAGES/reaction/tiny_nylon_wildcards/rxn1_stp2_reacted.json index 8d8979675ac..f94c3387ebe 100644 --- a/examples/PACKAGES/reaction/tiny_nylon_wildcards/rxn1_stp2_reacted.json +++ b/examples/PACKAGES/reaction/tiny_nylon_wildcards/rxn1_stp2_reacted.json @@ -81,51 +81,6 @@ [ "hw-o*", 15, 12] ] }, - "angles": { - "format": ["angle-type", "atom1", "atom2", "atom3"], - "data": [ - ["c2-n-hn", 2, 1, 5], - ["c2-n-c_1", 2, 1, 10], - ["hn-n-c_1", 5, 1, 10], - ["n-c2-c2", 1, 2, 3], - ["n-c2-hc", 1, 2, 6], - ["n-c2-hc", 1, 2, 7], - ["c2-c2-hc", 3, 2, 6], - ["c2-c2-hc", 3, 2, 7], - ["hc-c2-hc", 6, 2, 7], - [ "c2-c2-c_1", 8, 9, 10], - [ "c2-c2-hc", 8, 9, 13], - [ "c2-c2-hc", 8, 9, 14], - [ "hc-c2-c_1", 13, 9, 10], - [ "hc-c2-c_1", 14, 9, 10], - [ "hc-c2-hc", 13, 9, 14], - [ "c2-c_1-o_1", 9, 10, 11], - [ "n-c_1-c2", 1, 10, 9], - [ "n-c_1-o_1", 1, 10, 11], - [ "hw-o*-hw", 15, 12, 4] - ] - }, - "dihedrals": { - "format": ["dihedral-type", "atom1", "atom2", "atom3", "atom4"], - "data": [ - ["hn-n-c2-c2", 5, 1, 2, 3], - ["hn-n-c2-hc", 5, 1, 2, 6], - ["hn-n-c2-hc", 5, 1, 2, 7], - ["c_1-n-c2-c2", 10, 1, 2, 3], - ["c_1-n-c2-hc", 10, 1, 2, 6], - ["c_1-n-c2-hc", 10, 1, 2, 7], - ["c2-n-c_1-c2", 2, 1, 10, 9], - ["c2-n-c_1-o_1", 2, 1, 10, 11], - ["hn-n-c_1-c2", 5, 1, 10, 9], - [ "hn-n-c_1-o_1", 5, 1, 10, 11], - [ "c2-c2-c_1-o_1", 8, 9, 10, 11], - [ "c2-c2-c_1-n", 8, 9, 10, 1], - [ "hc-c2-c_1-o_1", 13, 9, 10, 11], - [ "hc-c2-c_1-n", 13, 9, 10, 1], - [ "hc-c2-c_1-o_1", 14, 9, 10, 11], - [ "hc-c2-c_1-n", 14, 9, 10, 1] - ] - }, "charges": { "format": ["atom-id", "charge"], "data": [ @@ -145,12 +100,5 @@ [14, 0.18949], [15, 0.38] ] - }, - "impropers": { - "format": ["improper-type", "atom1", "atom2", "atom3", "atom4"], - "data": [ - ["c2-n-hn-c_1", 2, 1, 5, 10], - ["n-c_1-c2-o_1", 1, 10, 9, 11] - ] } } diff --git a/examples/PACKAGES/reaction/tiny_nylon_wildcards/rxn1_stp2_unreacted.json b/examples/PACKAGES/reaction/tiny_nylon_wildcards/rxn1_stp2_unreacted.json index 1d7acaaedf4..e42350fd183 100644 --- a/examples/PACKAGES/reaction/tiny_nylon_wildcards/rxn1_stp2_unreacted.json +++ b/examples/PACKAGES/reaction/tiny_nylon_wildcards/rxn1_stp2_unreacted.json @@ -82,71 +82,6 @@ ["o-ho", 12, 15] ] }, - "angles": { - "format": ["angle-type", "atom1", "atom2", "atom3"], - "data": [ - ["c2-n-hn", 2, 1, 4], - ["c2-n-hn", 2, 1, 5], - ["c2-n-c_1", 2, 1, 10], - ["hn-n-hn", 4, 1, 5], - ["hn-n-c_1", 4, 1, 10], - ["hn-n-c_1", 5, 1, 10], - ["n-c2-c2", 1, 2, 3], - ["n-c2-hc", 1, 2, 6], - ["n-c2-hc", 1, 2, 7], - ["c2-c2-hc", 3, 2, 6], - ["c2-c2-hc", 3, 2, 7], - ["hc-c2-hc", 6, 2, 7], - ["c2-c2-c_1", 8, 9, 10], - ["c2-c2-hc", 8, 9, 13], - ["c2-c2-hc", 8, 9, 14], - ["hc-c2-c_1", 13, 9, 10], - ["hc-c2-c_1", 14, 9, 10], - ["hc-c2-hc", 13, 9, 14], - ["c2-c_1-o_1", 9, 10, 11], - ["c2-c_1-o", 9, 10, 12], - ["n-c_1-c2", 1, 10, 9], - ["o_1-c_1-o", 11, 10, 12], - ["n-c_1-o_1", 1, 10, 11], - ["n-c_1-o", 1, 10, 12], - ["c_1-o-ho", 10, 12, 15] - ] - }, - "dihedrals": { - "format": ["dihedral-type", "atom1", "atom2", "atom3", "atom4"], - "data": [ - ["hn-n-c2-c2", 4, 1, 2, 3], - ["hn-n-c2-hc", 4, 1, 2, 6], - ["hn-n-c2-hc", 4, 1, 2, 7], - ["hn-n-c2-c2", 5, 1, 2, 3], - ["hn-n-c2-hc", 5, 1, 2, 6], - ["hn-n-c2-hc", 5, 1, 2, 7], - ["c_1-n-c2-c2", 10, 1, 2, 3], - ["c_1-n-c2-hc", 10, 1, 2, 6], - ["c_1-n-c2-hc", 10, 1, 2, 7], - ["c2-n-c_1-c2", 2, 1, 10, 9], - ["c2-n-c_1-o_1", 2, 1, 10, 11], - ["c2-n-c_1-o", 2, 1, 10, 12], - ["hn-n-c_1-c2", 4, 1, 10, 9], - ["hn-n-c_1-o_1", 4, 1, 10, 11], - ["hn-n-c_1-o", 4, 1, 10, 12], - ["hn-n-c_1-c2", 5, 1, 10, 9], - ["hn-n-c_1-o_1", 5, 1, 10, 11], - ["hn-n-c_1-o", 5, 1, 10, 12], - ["c2-c2-c_1-o_1", 8, 9, 10, 11], - ["c2-c2-c_1-o", 8, 9, 10, 12], - ["c2-c2-c_1-n", 8, 9, 10, 1], - ["hc-c2-c_1-o_1", 13, 9, 10, 11], - ["hc-c2-c_1-o", 13, 9, 10, 12], - ["hc-c2-c_1-n", 13, 9, 10, 1], - ["hc-c2-c_1-o_1", 14, 9, 10, 11], - ["hc-c2-c_1-o", 14, 9, 10, 12], - ["hc-c2-c_1-n", 14, 9, 10, 1], - ["c2-c_1-o-ho", 9, 10, 12, 15], - ["o_1-c_1-o-ho", 11, 10, 12, 15], - ["n-c_1-o-ho", 1, 10, 12, 15] - ] - }, "charges": { "format": ["atom-id", "charge"], "data": [ diff --git a/src/molecule.cpp b/src/molecule.cpp index f6571eb846e..228597cf04d 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -149,20 +149,12 @@ void Molecule::command(int narg, char **arg, int &index) iarg += 2; } else if (strcmp(arg[iarg], "auto") == 0) { if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "molecule auto", error); - char *auto_arg = arg[iarg + 1]; - int i = 0; - - while (auto_arg[i] != '\0') { - if (auto_arg[i] == 'a') - auto_angleflag = 1; - else if (auto_arg[i] == 'd') - auto_dihedralflag = 1; - else if (auto_arg[i] == 'i') - auto_improperflag = 1; - else error->all(FLERR, iarg + 1, "Illegal argument '{}' for molecule auto", auto_arg); - i++; - } - + if (strchr(arg[iarg + 1], 'a')) + auto_angleflag = 1; + if (strchr(arg[iarg + 1], 'd')) + auto_dihedralflag = 1; + if (strchr(arg[iarg + 1], 'i')) + auto_improperflag = 1; iarg += 2; } else break; @@ -3564,7 +3556,7 @@ void Molecule::special_read(char *line) void Molecule::generate_angles() { if (specialflag == 0) - error->all(FLERR, fileiarg, "molecule auto angle: Unable to generate angles without special bonds."); + error->all(FLERR, fileiarg, "Unable to generate angles without special bonds."); int newton_bond = force->newton_bond; int itype, signed_itype; @@ -3607,7 +3599,7 @@ void Molecule::generate_angles() atom2 = atom2_found[i]; atom3 = atom3_found[i]; signed_itype = atom->lmap->infer_angletype(type[atom1 - 1], type[atom2 - 1], type[atom3 - 1]); - if (!signed_itype) error->one(FLERR,"molecule auto angle: Unable to infer angle type from bonds."); + if (!signed_itype) error->one(FLERR, "Unable to infer angle type from bonds."); itype = std::abs(signed_itype); if (signed_itype < 0) std::swap(atom1, atom3); @@ -3644,7 +3636,7 @@ void Molecule::generate_angles() void Molecule::generate_dihedrals() { if (specialflag == 0) - error->all(FLERR, fileiarg, "molecule auto dihedral: Unable to generate dihedrals without special bonds."); + error->all(FLERR, fileiarg, "Unable to generate dihedrals without special bonds."); int newton_bond = force->newton_bond; int itype, signed_itype; @@ -3704,8 +3696,9 @@ void Molecule::generate_dihedrals() atom2 = atom2_found[i]; atom3 = atom3_found[i]; atom4 = atom4_found[i]; - signed_itype = atom->lmap->infer_dihedraltype(type[atom1 - 1], type[atom2 - 1], type[atom3 - 1], type[atom4 - 1]); - if (!signed_itype) error->one(FLERR,"molecule auto dihedral: Unable to infer dihedral type from bonds."); + signed_itype = atom->lmap->infer_dihedraltype(type[atom1 - 1], type[atom2 - 1], + type[atom3 - 1], type[atom4 - 1]); + if (!signed_itype) error->one(FLERR, "Unable to infer dihedral type from bonds."); itype = std::abs(signed_itype); if (signed_itype < 0) { atom1 = atom4_found[i]; @@ -3756,7 +3749,7 @@ void Molecule::generate_dihedrals() void Molecule::generate_impropers() { if (specialflag == 0) - error->all(FLERR, fileiarg, "molecule auto improper: Unable to generate impropers without special bonds."); + error->all(FLERR, fileiarg, "Unable to generate impropers without special bonds."); int newton_bond = force->newton_bond; int itype, signed_itype; @@ -3787,7 +3780,8 @@ void Molecule::generate_impropers() atom3_found.push_back(atom3 + 1); atom4_found.push_back(atom4 + 1); - tagint *iptrs[4] = {&atom1_found[nimpropers - 1], &atom2_found[nimpropers - 1], &atom3_found[nimpropers - 1], &atom4_found[nimpropers - 1]}; + tagint *iptrs[4] = {&atom1_found[nimpropers - 1], &atom2_found[nimpropers - 1], + &atom3_found[nimpropers - 1], &atom4_found[nimpropers - 1]}; for (int j = 0; j < 4; j++) { if (force->improper && force->improper->symmatoms[j] == 1) std::swap(iptrs[1], iptrs[j]); @@ -3811,8 +3805,9 @@ void Molecule::generate_impropers() atom4 = atom4_found[i]; tagint *iptrs[4] = {&atom1, &atom2, &atom3, &atom4}; - signed_itype = atom->lmap->infer_impropertype(type[atom1 - 1], type[atom2 - 1], type[atom3 - 1], type[atom4 - 1], &iorder); - if (!signed_itype) error->one(FLERR,"molecule auto improper: Unable to infer improper type from bonds."); + signed_itype = atom->lmap->infer_impropertype(type[atom1 - 1], type[atom2 - 1], + type[atom3 - 1], type[atom4 - 1], &iorder); + if (!signed_itype) error->one(FLERR, "Unable to infer improper type from bonds."); itype = std::abs(signed_itype); if (signed_itype < 0) { std::array tags = {atom1, atom2, atom3, atom4}; From 9f7529661d0b183370cccf7871c7d04463b456df Mon Sep 17 00:00:00 2001 From: Aya Salama Date: Tue, 24 Feb 2026 23:39:17 -0500 Subject: [PATCH 072/139] error checking --- src/molecule.cpp | 87 ++++++++++++++++++++++++++++++++++++++++-------- 1 file changed, 73 insertions(+), 14 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index 228597cf04d..c4198637d67 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -138,23 +138,54 @@ void Molecule::command(int narg, char **arg, int &index) iarg += 2; } else if (strcmp(arg[iarg], "check_labels") == 0) { if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "check_labels", error); - if (strchr(arg[iarg + 1], 'b')) - check_which_labels[0] = 1; - if (strchr(arg[iarg + 1], 'a')) - check_which_labels[1] = 1; - if (strchr(arg[iarg + 1], 'd')) - check_which_labels[2] = 1; - if (strchr(arg[iarg + 1], 'i')) - check_which_labels[3] = 1; + + int i = 0; + char option; + + while ((option = arg[iarg + 1][i++]) != '\0') { + switch (option) { + case 'b': + check_which_labels[0] = 1; + break; + case 'a': + check_which_labels[1] = 1; + break; + case 'd': + check_which_labels[2] = 1; + break; + case 'i': + check_which_labels[3] = 1; + break; + default: + error->all(FLERR, iarg + 1, "Illegal check_labels option {}", option); + break; + } + } + iarg += 2; } else if (strcmp(arg[iarg], "auto") == 0) { if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "molecule auto", error); - if (strchr(arg[iarg + 1], 'a')) - auto_angleflag = 1; - if (strchr(arg[iarg + 1], 'd')) - auto_dihedralflag = 1; - if (strchr(arg[iarg + 1], 'i')) - auto_improperflag = 1; + + int i = 0; + char option; + + while ((option = arg[iarg + 1][i++]) != '\0') { + switch (option) { + case 'a': + auto_angleflag = 1; + break; + case 'd': + auto_dihedralflag = 1; + break; + case 'i': + auto_improperflag = 1; + break; + default: + error->all(FLERR, iarg + 1, "Illegal auto option {}", option); + break; + } + } + iarg += 2; } else break; @@ -3558,6 +3589,15 @@ void Molecule::generate_angles() if (specialflag == 0) error->all(FLERR, fileiarg, "Unable to generate angles without special bonds."); + if (angleflag == 1) { + error->warning(FLERR, "Generating angles will overwrite angle data from molecule template."); + memory->destroy(num_angle); + memory->destroy(angle_type); + memory->destroy(angle_atom1); + memory->destroy(angle_atom2); + memory->destroy(angle_atom3); + } + int newton_bond = force->newton_bond; int itype, signed_itype; tagint m, atom1, atom2, atom3; @@ -3638,6 +3678,16 @@ void Molecule::generate_dihedrals() if (specialflag == 0) error->all(FLERR, fileiarg, "Unable to generate dihedrals without special bonds."); + if (dihedralflag == 1) { + error->warning(FLERR, "Generating dihedrals will overwrite dihedral data from molecule template."); + memory->destroy(num_dihedral); + memory->destroy(dihedral_type); + memory->destroy(dihedral_atom1); + memory->destroy(dihedral_atom2); + memory->destroy(dihedral_atom3); + memory->destroy(dihedral_atom4); + } + int newton_bond = force->newton_bond; int itype, signed_itype; tagint m, atom1, atom2, atom3, atom4; @@ -3751,6 +3801,15 @@ void Molecule::generate_impropers() if (specialflag == 0) error->all(FLERR, fileiarg, "Unable to generate impropers without special bonds."); + if (improperflag == 1) { + error->warning(FLERR, "Generating impropers will overwrite improper data from molecule template."); + memory->destroy(num_improper); + memory->destroy(improper_type); + memory->destroy(improper_atom1); + memory->destroy(improper_atom2); + memory->destroy(improper_atom3); + memory->destroy(improper_atom4); + } int newton_bond = force->newton_bond; int itype, signed_itype; tagint m, atom1, atom2, atom3, atom4; From 7257cc5f7ed4431278a58a6ffaf6787234f9b36a Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Wed, 25 Feb 2026 14:57:55 -0500 Subject: [PATCH 073/139] Update molecule.rst with versionadded and clarity Added versionadded directive and improved clarity of the auto keyword description. --- doc/src/molecule.rst | 35 ++++++++++++++++++----------------- 1 file changed, 18 insertions(+), 17 deletions(-) diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst index ef4bee06574..2599a5f1a4a 100644 --- a/doc/src/molecule.rst +++ b/doc/src/molecule.rst @@ -168,28 +168,29 @@ complex and are described on the doc page for each improper style in the `, thus binary restart files need to be converted to data files first. +.. versionadded:: TBD + The *auto* keyword allows the molecule command to generate new angles, dihedrals, and/or impropers, and assign their angle types, dihedral -types, and/or improper types. New interactions are discovered by +types, and/or improper types. New interactions are discovered by traversing the bond graph defined in the *Bonds* section, and new types -are inferred using :doc:`type label`. Type labels -must be defined to use the *auto* keyword. The *auto* keyword requires +are inferred using :doc:`type label`. Type labels +must be defined to use the *auto* keyword. The *auto* keyword requires the same specific convention for the type labels format as the -*check_labels* keyword. The *auto* value is a single string that should +*check_labels* keyword. The *auto* value is a single string that should contain one or more of the characters 'a', 'd', and 'i', which -correspond to angles, dihedrals, and impropers, respectively. For -example, the keyword/value pair *auto adi* will generate angle, dihedral, -and improper information, while *auto di* will only generate information -for dihedrals and impropers but not for angles. -Angles are generated from all unique 1-2-3 paths through the bond -graph. Dihedrals are generated from all unique 1-2-3-4 paths through -the bond graph, as long as there are no duplicate atoms in the -dihedral. Impropers are generated from all atoms bonded to exactly -three neighbors. -Types are inferred based on the atom types of the atoms involved, -following the same hyphen-delimited naming convention required by the -check_labels keyword. If a matching type cannot be found, LAMMPS will -generate an error. +correspond to angles, dihedrals, and impropers, respectively. For +example, the keyword/value pair *auto adi* will generate angle, +dihedral, and improper information, while *auto di* will only generate +information for dihedrals and impropers but not for angles. Angles are +generated from all unique 1-2-3 paths through the bond graph. Dihedrals +are generated from all unique 1-2-3-4 paths through the bond graph, as +long as there are no duplicate atoms in the dihedral. Impropers are +generated from all atoms bonded to exactly three neighbors. Types are +inferred based on the atom types of the atoms involved, following the +same hyphen-delimited naming convention required by the *check_labels* +keyword. If a matching type cannot be found, LAMMPS will generate an +error. .. note:: From ddd6fdf6d64aaa3b59c9fb1ba8af0448285337bb Mon Sep 17 00:00:00 2001 From: Aya Salama Date: Wed, 25 Feb 2026 17:02:14 -0500 Subject: [PATCH 074/139] correct overwriting --- src/molecule.cpp | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index c4198637d67..7f6971f5dcd 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -3591,7 +3591,8 @@ void Molecule::generate_angles() if (angleflag == 1) { error->warning(FLERR, "Generating angles will overwrite angle data from molecule template."); - memory->destroy(num_angle); + nangletypes = 0; + nangles = 0; memory->destroy(angle_type); memory->destroy(angle_atom1); memory->destroy(angle_atom2); @@ -3680,7 +3681,8 @@ void Molecule::generate_dihedrals() if (dihedralflag == 1) { error->warning(FLERR, "Generating dihedrals will overwrite dihedral data from molecule template."); - memory->destroy(num_dihedral); + ndihedraltypes = 0; + ndihedrals = 0; memory->destroy(dihedral_type); memory->destroy(dihedral_atom1); memory->destroy(dihedral_atom2); @@ -3803,7 +3805,8 @@ void Molecule::generate_impropers() if (improperflag == 1) { error->warning(FLERR, "Generating impropers will overwrite improper data from molecule template."); - memory->destroy(num_improper); + nimpropertypes = 0; + nimpropers = 0; memory->destroy(improper_type); memory->destroy(improper_atom1); memory->destroy(improper_atom2); @@ -3869,6 +3872,7 @@ void Molecule::generate_impropers() if (!signed_itype) error->one(FLERR, "Unable to infer improper type from bonds."); itype = std::abs(signed_itype); if (signed_itype < 0) { + // rearrange atoms based on the order found by infer_impropertype std::array tags = {atom1, atom2, atom3, atom4}; for (int iatom = 0; iatom < 4; iatom++) *iptrs[iatom] = tags[iorder[iatom]]; From aa68a319358833987c8cb6540c99091ce525a1e2 Mon Sep 17 00:00:00 2001 From: Aya Salama Date: Wed, 25 Feb 2026 23:10:34 -0500 Subject: [PATCH 075/139] update logs --- .../log.10Dec2025.tiny_nylon.stabilized.g++.1 | 449 ------------------ .../log.10Dec2025.tiny_nylon.stabilized.g++.4 | 449 ------------------ .../log.11Feb2026.tiny_nylon_stabilized.g++.1 | 447 +++++++++++++++++ .../log.11Feb2026.tiny_nylon_stabilized.g++.4 | 447 +++++++++++++++++ 4 files changed, 894 insertions(+), 898 deletions(-) delete mode 100644 examples/PACKAGES/reaction/tiny_nylon_wildcards/log.10Dec2025.tiny_nylon.stabilized.g++.1 delete mode 100644 examples/PACKAGES/reaction/tiny_nylon_wildcards/log.10Dec2025.tiny_nylon.stabilized.g++.4 create mode 100644 examples/PACKAGES/reaction/tiny_nylon_wildcards/log.11Feb2026.tiny_nylon_stabilized.g++.1 create mode 100644 examples/PACKAGES/reaction/tiny_nylon_wildcards/log.11Feb2026.tiny_nylon_stabilized.g++.4 diff --git a/examples/PACKAGES/reaction/tiny_nylon_wildcards/log.10Dec2025.tiny_nylon.stabilized.g++.1 b/examples/PACKAGES/reaction/tiny_nylon_wildcards/log.10Dec2025.tiny_nylon.stabilized.g++.1 deleted file mode 100644 index d308bcd694c..00000000000 --- a/examples/PACKAGES/reaction/tiny_nylon_wildcards/log.10Dec2025.tiny_nylon.stabilized.g++.1 +++ /dev/null @@ -1,449 +0,0 @@ -LAMMPS (10 Dec 2025 - Development - patch_10Dec2025-120-ga51f9ba0e7-modified) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. - using 1 OpenMP thread(s) per MPI task -# two monomer nylon example -# reaction produces a condensed water molecule - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -special_bonds lj/coul 0 0 1 -pair_modify tail yes mix sixthpower - -read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 -Reading data file ... - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 1 by 1 MPI processor grid - reading atom labelmap ... - reading bond labelmap ... - reading angle labelmap ... - reading dihedral labelmap ... - reading improper labelmap ... - reading atoms ... - 44 atoms - reading velocities ... - 44 velocities - scanning bonds ... - 9 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 29 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 1 by 1 MPI processor grid - reading bonds ... - 42 bonds - reading angles ... - 74 angles - reading dihedrals ... - 100 dihedrals - reading impropers ... - 16 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 1 - special bond factors coul: 0 0 1 - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 35 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.011 seconds - -velocity all create 300.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.json -Read molecule template mol1: -(no title) - 1 molecules - 0 fragments - 0 bodies - 18 atoms with max type 8 - 16 bonds with max type 8 - 25 angles with max type 25 - 23 dihedrals with max type 33 - 2 impropers with max type 3 -molecule mol2 rxn1_stp1_reacted.json -Read molecule template mol2: -(no title) - 1 molecules - 0 fragments - 0 bodies - 18 atoms with max type 9 - 17 bonds with max type 11 - 31 angles with max type 24 - 39 dihedrals with max type 30 - 0 impropers with max type 0 -molecule mol3 rxn1_stp2_unreacted.json -Read molecule template mol3: -(no title) - 1 molecules - 0 fragments - 0 bodies - 15 atoms with max type 9 - 14 bonds with max type 11 - 25 angles with max type 24 - 30 dihedrals with max type 30 - 0 impropers with max type 0 -molecule mol4 rxn1_stp2_reacted.json -Read molecule template mol4: -(no title) - 1 molecules - 0 fragments - 0 bodies - 15 atoms with max type 11 - 13 bonds with max type 13 - 19 angles with max type 26 - 16 dihedrals with max type 29 - 2 impropers with max type 5 - -thermo 50 - -# dump 1 all xyz 1 test_vis.xyz -# dump_modify 1 types labels - -fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes -WARNING: Fix bond/react: Atom affected by reaction rxn1 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) -WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp_REACT defined - -fix 1 statted_grp_REACT nvt temp 300 300 100 - -# optionally, you can customize behavior of reacting atoms, -# by using the internally-created 'bond_react_MASTER_group', like so: -fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 - -thermo_style custom step temp press density f_myrxns[*] -thermo_modify colname auto - -# restart 100 restart1 restart2 - -run 10000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 - -@Article{Gissinger24, - author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, - title = {Type Label Framework for Bonded Force Fields in LAMMPS}, - journal = {J. Phys. Chem. B}, - year = 2024, - volume = 128, - number = 13, - pages = {3282--3297} -} - -- fix bond/react: https://reacter.org, https://doi.org/10.1016/j.polymer.2017.09.038, https://doi.org/10.1021/acs.macromol.0c02012, https://doi.org/10.1016/j.cpc.2024.109287 - -@Article{Gissinger17, - author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, - title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, - journal = {Polymer}, - year = 2017, - volume = 128, - pages = {211--217} -} - -@Article{Gissinger20, - author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, - title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, - journal = {Macromolecules}, - year = 2020, - volume = 53, - number = 22, - pages = {9953--9961} -} - -@Article{Gissinger24, - author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, - title = {Molecular Modeling of Reactive Systems with REACTER}, - journal = {Computer Physics Communications}, - year = 2024, - volume = 304, - number = 109287 -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -PPPM initialization ... - using 12-bit tables for long-range coulomb - G vector (1/distance) = 0.23408048 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.018627396 - estimated relative force accuracy = 5.6095851e-05 - using double precision KISS FFT - 3d grid and FFT values/proc = 8000 3375 -Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 10 10 10 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 34 | 34 | 34 Mbytes - Step Temp Press Density f_myrxns:rxn1 f_myrxns:rxn2 - 0 300 357.25587 0.0034851739 0 0 - 50 323.13357 -36.901145 0.0034851739 1 0 - 100 303.51 11.102115 0.0034851739 1 1 - 150 332.31667 -25.20854 0.0034851739 1 1 - 200 278.87792 25.724788 0.0034851739 1 1 - 250 306.00815 -9.2221074 0.0034851739 1 1 - 300 254.72154 -5.7953243 0.0034851739 1 1 - 350 267.62849 23.758906 0.0034851739 1 1 - 400 320.81812 3.3741667 0.0034851739 1 1 - 450 376.12912 -10.240072 0.0034851739 1 1 - 500 409.47719 17.579329 0.0034851739 1 1 - 550 251.53858 -1.8557267 0.0034851739 1 1 - 600 237.09927 19.34288 0.0034851739 1 1 - 650 325.85267 12.350177 0.0034851739 1 1 - 700 281.35713 2.4348132 0.0034851739 1 1 - 750 348.96295 10.699428 0.0034851739 1 1 - 800 285.14402 -34.310532 0.0034851739 1 1 - 850 272.05347 -29.232748 0.0034851739 1 1 - 900 233.75445 25.081058 0.0034851739 1 1 - 950 270.83374 36.530225 0.0034851739 1 1 - 1000 226.39852 -25.096611 0.0034851739 1 1 - 1050 252.97685 -38.37156 0.0034851739 1 1 - 1100 298.67428 53.002074 0.0034851739 1 1 - 1150 291.35413 -0.58731897 0.0034851739 1 1 - 1200 338.55035 -12.606111 0.0034851739 1 1 - 1250 273.47404 2.607543 0.0034851739 1 1 - 1300 238.32578 103.89008 0.0034851739 1 1 - 1350 289.72019 35.589762 0.0034851739 1 1 - 1400 308.55022 -14.264782 0.0034851739 1 1 - 1450 335.61808 -4.3227051 0.0034851739 1 1 - 1500 322.5053 17.455704 0.0034851739 1 1 - 1550 394.29493 9.2107081 0.0034851739 1 1 - 1600 381.1899 17.682818 0.0034851739 1 1 - 1650 335.99677 -48.364172 0.0034851739 1 1 - 1700 303.84175 -45.864487 0.0034851739 1 1 - 1750 320.31942 -11.504271 0.0034851739 1 1 - 1800 294.21365 -26.343709 0.0034851739 1 1 - 1850 279.81064 6.0658344 0.0034851739 1 1 - 1900 303.71918 -49.271788 0.0034851739 1 1 - 1950 291.23621 5.1869409 0.0034851739 1 1 - 2000 233.32832 2.109592 0.0034851739 1 1 - 2050 341.6919 48.003744 0.0034851739 1 1 - 2100 349.44789 -42.906017 0.0034851739 1 1 - 2150 329.88667 -4.1766291 0.0034851739 1 1 - 2200 337.70336 56.336888 0.0034851739 1 1 - 2250 318.31319 -12.164076 0.0034851739 1 1 - 2300 298.29507 -6.4401592 0.0034851739 1 1 - 2350 304.95999 16.417381 0.0034851739 1 1 - 2400 290.62449 3.8105734 0.0034851739 1 1 - 2450 346.62602 51.604346 0.0034851739 1 1 - 2500 259.10879 14.228307 0.0034851739 1 1 - 2550 335.33894 -16.037611 0.0034851739 1 1 - 2600 299.89407 -9.8662594 0.0034851739 1 1 - 2650 348.15539 -8.1996299 0.0034851739 1 1 - 2700 343.85656 -72.012595 0.0034851739 1 1 - 2750 378.24423 -7.2314213 0.0034851739 1 1 - 2800 329.78551 72.122685 0.0034851739 1 1 - 2850 336.43123 -26.141529 0.0034851739 1 1 - 2900 290.77205 21.589584 0.0034851739 1 1 - 2950 286.07747 31.455029 0.0034851739 1 1 - 3000 274.54408 18.865778 0.0034851739 1 1 - 3050 237.71503 21.195126 0.0034851739 1 1 - 3100 300.19233 46.381452 0.0034851739 1 1 - 3150 310.662 -48.41422 0.0034851739 1 1 - 3200 356.68406 3.4820791 0.0034851739 1 1 - 3250 345.18655 -14.929512 0.0034851739 1 1 - 3300 303.81384 -106.62742 0.0034851739 1 1 - 3350 363.1079 53.537967 0.0034851739 1 1 - 3400 344.77548 -0.32949356 0.0034851739 1 1 - 3450 285.60132 16.994506 0.0034851739 1 1 - 3500 292.34164 27.878366 0.0034851739 1 1 - 3550 313.51585 -65.418373 0.0034851739 1 1 - 3600 299.37996 7.1201351 0.0034851739 1 1 - 3650 293.80815 25.383956 0.0034851739 1 1 - 3700 318.55512 -31.086255 0.0034851739 1 1 - 3750 338.01158 4.3233345 0.0034851739 1 1 - 3800 335.62457 -21.672062 0.0034851739 1 1 - 3850 373.55792 -18.344518 0.0034851739 1 1 - 3900 299.00966 -52.411817 0.0034851739 1 1 - 3950 348.18017 16.762978 0.0034851739 1 1 - 4000 302.36814 20.412765 0.0034851739 1 1 - 4050 304.31703 -18.932636 0.0034851739 1 1 - 4100 322.3382 -12.205649 0.0034851739 1 1 - 4150 262.29776 -46.258119 0.0034851739 1 1 - 4200 265.29241 -15.879948 0.0034851739 1 1 - 4250 337.64589 -29.097853 0.0034851739 1 1 - 4300 394.67042 5.3180839 0.0034851739 1 1 - 4350 288.70522 -2.7038433 0.0034851739 1 1 - 4400 349.62275 55.384045 0.0034851739 1 1 - 4450 350.05246 -20.531148 0.0034851739 1 1 - 4500 263.12901 39.99287 0.0034851739 1 1 - 4550 245.82317 -11.107772 0.0034851739 1 1 - 4600 215.28781 -13.078366 0.0034851739 1 1 - 4650 213.62697 18.061273 0.0034851739 1 1 - 4700 283.00551 9.1457527 0.0034851739 1 1 - 4750 322.2234 -5.6773995 0.0034851739 1 1 - 4800 321.01027 24.636298 0.0034851739 1 1 - 4850 308.37924 8.0190603 0.0034851739 1 1 - 4900 313.29993 -21.926107 0.0034851739 1 1 - 4950 318.79709 -38.641178 0.0034851739 1 1 - 5000 332.5323 -10.994049 0.0034851739 1 1 - 5050 263.77853 -19.155804 0.0034851739 1 1 - 5100 249.43481 14.049613 0.0034851739 1 1 - 5150 272.43126 2.1161776 0.0034851739 1 1 - 5200 287.20643 14.651374 0.0034851739 1 1 - 5250 227.2215 14.436162 0.0034851739 1 1 - 5300 220.70331 -12.059096 0.0034851739 1 1 - 5350 294.48483 -13.056616 0.0034851739 1 1 - 5400 301.111 -13.25331 0.0034851739 1 1 - 5450 286.4577 7.6904099 0.0034851739 1 1 - 5500 307.72688 -32.456764 0.0034851739 1 1 - 5550 284.13917 -27.497649 0.0034851739 1 1 - 5600 270.02975 -16.954712 0.0034851739 1 1 - 5650 313.97465 -1.1028839 0.0034851739 1 1 - 5700 286.18167 14.125288 0.0034851739 1 1 - 5750 269.14352 27.19375 0.0034851739 1 1 - 5800 235.50295 12.547718 0.0034851739 1 1 - 5850 218.68087 48.894385 0.0034851739 1 1 - 5900 299.41286 6.9150462 0.0034851739 1 1 - 5950 283.91534 -41.435248 0.0034851739 1 1 - 6000 351.51818 -11.971798 0.0034851739 1 1 - 6050 370.17973 8.1936067 0.0034851739 1 1 - 6100 287.87457 23.844459 0.0034851739 1 1 - 6150 282.12003 14.196677 0.0034851739 1 1 - 6200 239.67426 31.389011 0.0034851739 1 1 - 6250 265.84426 -22.797645 0.0034851739 1 1 - 6300 320.48833 13.611918 0.0034851739 1 1 - 6350 354.54726 -8.6164904 0.0034851739 1 1 - 6400 351.91168 -45.632257 0.0034851739 1 1 - 6450 404.6967 8.7160731 0.0034851739 1 1 - 6500 273.77467 19.710654 0.0034851739 1 1 - 6550 283.46688 2.8728029 0.0034851739 1 1 - 6600 241.76828 -49.04184 0.0034851739 1 1 - 6650 289.50471 12.670232 0.0034851739 1 1 - 6700 261.57213 -13.663425 0.0034851739 1 1 - 6750 292.31184 18.675826 0.0034851739 1 1 - 6800 290.61615 17.153393 0.0034851739 1 1 - 6850 345.29773 -6.8794198 0.0034851739 1 1 - 6900 382.8504 0.086203475 0.0034851739 1 1 - 6950 330.68716 22.3792 0.0034851739 1 1 - 7000 351.2043 33.53224 0.0034851739 1 1 - 7050 260.75316 -3.0830773 0.0034851739 1 1 - 7100 238.61023 -25.377481 0.0034851739 1 1 - 7150 278.02381 29.708903 0.0034851739 1 1 - 7200 281.78581 -11.613886 0.0034851739 1 1 - 7250 299.19023 -40.148778 0.0034851739 1 1 - 7300 347.16566 1.6164218 0.0034851739 1 1 - 7350 334.98219 30.334651 0.0034851739 1 1 - 7400 280.26928 -31.933329 0.0034851739 1 1 - 7450 277.48917 -5.1849913 0.0034851739 1 1 - 7500 247.47699 7.6810611 0.0034851739 1 1 - 7550 223.03144 -29.416983 0.0034851739 1 1 - 7600 272.28929 8.5690923 0.0034851739 1 1 - 7650 278.73246 106.03104 0.0034851739 1 1 - 7700 262.96706 -31.491702 0.0034851739 1 1 - 7750 330.23917 21.757497 0.0034851739 1 1 - 7800 343.96783 36.898555 0.0034851739 1 1 - 7850 341.22049 -43.387928 0.0034851739 1 1 - 7900 277.06257 -71.348468 0.0034851739 1 1 - 7950 330.90733 17.613434 0.0034851739 1 1 - 8000 310.39669 -8.2136094 0.0034851739 1 1 - 8050 310.47524 -30.623829 0.0034851739 1 1 - 8100 290.2114 -24.485156 0.0034851739 1 1 - 8150 255.01637 60.297045 0.0034851739 1 1 - 8200 266.73273 2.3178283 0.0034851739 1 1 - 8250 325.75807 -36.58488 0.0034851739 1 1 - 8300 289.72733 30.040033 0.0034851739 1 1 - 8350 326.57575 -20.981666 0.0034851739 1 1 - 8400 379.29835 44.435283 0.0034851739 1 1 - 8450 333.38125 -0.05363945 0.0034851739 1 1 - 8500 305.08411 -26.538845 0.0034851739 1 1 - 8550 349.58907 66.193068 0.0034851739 1 1 - 8600 270.32146 5.1332354 0.0034851739 1 1 - 8650 248.67123 26.592957 0.0034851739 1 1 - 8700 288.11042 34.114624 0.0034851739 1 1 - 8750 252.34031 -32.966873 0.0034851739 1 1 - 8800 304.24822 6.8056503 0.0034851739 1 1 - 8850 306.08573 27.793193 0.0034851739 1 1 - 8900 341.1829 18.131124 0.0034851739 1 1 - 8950 360.96467 -49.295482 0.0034851739 1 1 - 9000 334.98737 10.524633 0.0034851739 1 1 - 9050 283.8927 -36.034176 0.0034851739 1 1 - 9100 342.99378 25.401513 0.0034851739 1 1 - 9150 275.94637 -8.2056556 0.0034851739 1 1 - 9200 329.51306 35.725721 0.0034851739 1 1 - 9250 260.20864 -1.0676031 0.0034851739 1 1 - 9300 266.63017 -35.836913 0.0034851739 1 1 - 9350 206.63311 1.9506084 0.0034851739 1 1 - 9400 275.17708 34.35797 0.0034851739 1 1 - 9450 231.6401 4.1075349 0.0034851739 1 1 - 9500 256.90247 2.0767575 0.0034851739 1 1 - 9550 234.64698 -16.583201 0.0034851739 1 1 - 9600 299.47817 24.526294 0.0034851739 1 1 - 9650 313.68135 -56.626926 0.0034851739 1 1 - 9700 315.35263 37.357037 0.0034851739 1 1 - 9750 329.98511 -37.326607 0.0034851739 1 1 - 9800 307.94446 -4.1409988 0.0034851739 1 1 - 9850 283.99269 20.593547 0.0034851739 1 1 - 9900 323.4633 42.61777 0.0034851739 1 1 - 9950 299.79118 -42.790286 0.0034851739 1 1 - 10000 290.40265 9.5959582 0.0034851739 1 1 -Loop time of 3.80414 on 1 procs for 10000 steps with 44 atoms - -Performance: 227.121 ns/day, 0.106 hours/ns, 2628.713 timesteps/s, 115.663 katom-step/s -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.11975 | 0.11975 | 0.11975 | 0.0 | 3.15 -Bond | 0.44934 | 0.44934 | 0.44934 | 0.0 | 11.81 -Kspace | 3.1574 | 3.1574 | 3.1574 | 0.0 | 83.00 -Neigh | 0.005484 | 0.005484 | 0.005484 | 0.0 | 0.14 -Comm | 0.0015713 | 0.0015713 | 0.0015713 | 0.0 | 0.04 -Output | 0.0014781 | 0.0014781 | 0.0014781 | 0.0 | 0.04 -Modify | 0.066315 | 0.066315 | 0.066315 | 0.0 | 1.74 -Other | | 0.002799 | | | 0.07 - -Nlocal: 44 ave 44 max 44 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 6 ave 6 max 6 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 876 ave 876 max 876 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 876 -Ave neighs/atom = 19.909091 -Ave special neighs/atom = 6.4090909 -Neighbor list builds = 242 -Dangerous builds = 0 - -# write_restart restart_longrun -# write_data restart_longrun.data -Total wall time: 0:00:03 diff --git a/examples/PACKAGES/reaction/tiny_nylon_wildcards/log.10Dec2025.tiny_nylon.stabilized.g++.4 b/examples/PACKAGES/reaction/tiny_nylon_wildcards/log.10Dec2025.tiny_nylon.stabilized.g++.4 deleted file mode 100644 index 22afa27dd7a..00000000000 --- a/examples/PACKAGES/reaction/tiny_nylon_wildcards/log.10Dec2025.tiny_nylon.stabilized.g++.4 +++ /dev/null @@ -1,449 +0,0 @@ -LAMMPS (10 Dec 2025 - Development - patch_10Dec2025-120-ga51f9ba0e7-modified) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. - using 1 OpenMP thread(s) per MPI task -# two monomer nylon example -# reaction produces a condensed water molecule - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -special_bonds lj/coul 0 0 1 -pair_modify tail yes mix sixthpower - -read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 -Reading data file ... - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 2 by 2 MPI processor grid - reading atom labelmap ... - reading bond labelmap ... - reading angle labelmap ... - reading dihedral labelmap ... - reading improper labelmap ... - reading atoms ... - 44 atoms - reading velocities ... - 44 velocities - scanning bonds ... - 9 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 29 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 2 by 2 MPI processor grid - reading bonds ... - 42 bonds - reading angles ... - 74 angles - reading dihedrals ... - 100 dihedrals - reading impropers ... - 16 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 1 - special bond factors coul: 0 0 1 - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 35 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.007 seconds - -velocity all create 300.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.json -Read molecule template mol1: -(no title) - 1 molecules - 0 fragments - 0 bodies - 18 atoms with max type 8 - 16 bonds with max type 8 - 25 angles with max type 25 - 23 dihedrals with max type 33 - 2 impropers with max type 3 -molecule mol2 rxn1_stp1_reacted.json -Read molecule template mol2: -(no title) - 1 molecules - 0 fragments - 0 bodies - 18 atoms with max type 9 - 17 bonds with max type 11 - 31 angles with max type 24 - 39 dihedrals with max type 30 - 0 impropers with max type 0 -molecule mol3 rxn1_stp2_unreacted.json -Read molecule template mol3: -(no title) - 1 molecules - 0 fragments - 0 bodies - 15 atoms with max type 9 - 14 bonds with max type 11 - 25 angles with max type 24 - 30 dihedrals with max type 30 - 0 impropers with max type 0 -molecule mol4 rxn1_stp2_reacted.json -Read molecule template mol4: -(no title) - 1 molecules - 0 fragments - 0 bodies - 15 atoms with max type 11 - 13 bonds with max type 13 - 19 angles with max type 26 - 16 dihedrals with max type 29 - 2 impropers with max type 5 - -thermo 50 - -# dump 1 all xyz 1 test_vis.xyz -# dump_modify 1 types labels - -fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes -WARNING: Fix bond/react: Atom affected by reaction rxn1 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) -WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (src/REACTION/fix_bond_react.cpp:2630) -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp_REACT defined - -fix 1 statted_grp_REACT nvt temp 300 300 100 - -# optionally, you can customize behavior of reacting atoms, -# by using the internally-created 'bond_react_MASTER_group', like so: -fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 - -thermo_style custom step temp press density f_myrxns[*] -thermo_modify colname auto - -# restart 100 restart1 restart2 - -run 10000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 - -@Article{Gissinger24, - author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, - title = {Type Label Framework for Bonded Force Fields in LAMMPS}, - journal = {J. Phys. Chem. B}, - year = 2024, - volume = 128, - number = 13, - pages = {3282--3297} -} - -- fix bond/react: https://reacter.org, https://doi.org/10.1016/j.polymer.2017.09.038, https://doi.org/10.1021/acs.macromol.0c02012, https://doi.org/10.1016/j.cpc.2024.109287 - -@Article{Gissinger17, - author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, - title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, - journal = {Polymer}, - year = 2017, - volume = 128, - pages = {211--217} -} - -@Article{Gissinger20, - author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, - title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, - journal = {Macromolecules}, - year = 2020, - volume = 53, - number = 22, - pages = {9953--9961} -} - -@Article{Gissinger24, - author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, - title = {Molecular Modeling of Reactive Systems with REACTER}, - journal = {Computer Physics Communications}, - year = 2024, - volume = 304, - number = 109287 -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -PPPM initialization ... - using 12-bit tables for long-range coulomb - G vector (1/distance) = 0.23408048 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.018627396 - estimated relative force accuracy = 5.6095851e-05 - using double precision KISS FFT - 3d grid and FFT values/proc = 3380 960 -Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 10 10 10 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.72 | 34.28 Mbytes - Step Temp Press Density f_myrxns:rxn1 f_myrxns:rxn2 - 0 300 357.25587 0.0034851739 0 0 - 50 323.13357 -36.901145 0.0034851739 1 0 - 100 303.51 11.102115 0.0034851739 1 1 - 150 332.31667 -25.20854 0.0034851739 1 1 - 200 278.87792 25.724788 0.0034851739 1 1 - 250 306.00815 -9.2221074 0.0034851739 1 1 - 300 254.72154 -5.7953243 0.0034851739 1 1 - 350 267.62849 23.758906 0.0034851739 1 1 - 400 320.81812 3.3741667 0.0034851739 1 1 - 450 376.12912 -10.240072 0.0034851739 1 1 - 500 409.47719 17.579329 0.0034851739 1 1 - 550 251.53858 -1.8557263 0.0034851739 1 1 - 600 237.09927 19.34288 0.0034851739 1 1 - 650 325.85267 12.350178 0.0034851739 1 1 - 700 281.35713 2.4348122 0.0034851739 1 1 - 750 348.96295 10.69943 0.0034851739 1 1 - 800 285.14402 -34.310534 0.0034851739 1 1 - 850 272.05347 -29.232749 0.0034851739 1 1 - 900 233.75445 25.081061 0.0034851739 1 1 - 950 270.83373 36.530225 0.0034851739 1 1 - 1000 226.39852 -25.096609 0.0034851739 1 1 - 1050 252.97684 -38.371559 0.0034851739 1 1 - 1100 298.6743 53.00207 0.0034851739 1 1 - 1150 291.35416 -0.58732762 0.0034851739 1 1 - 1200 338.55036 -12.606167 0.0034851739 1 1 - 1250 273.47409 2.6075067 0.0034851739 1 1 - 1300 238.32577 103.89005 0.0034851739 1 1 - 1350 289.72027 35.589704 0.0034851739 1 1 - 1400 308.55006 -14.264754 0.0034851739 1 1 - 1450 335.61777 -4.3227467 0.0034851739 1 1 - 1500 322.50612 17.455534 0.0034851739 1 1 - 1550 394.29818 9.2095587 0.0034851739 1 1 - 1600 381.18229 17.684515 0.0034851739 1 1 - 1650 335.99735 -48.364365 0.0034851739 1 1 - 1700 303.84569 -45.868295 0.0034851739 1 1 - 1750 320.31574 -11.511158 0.0034851739 1 1 - 1800 294.29633 -26.351136 0.0034851739 1 1 - 1850 279.75055 6.0763871 0.0034851739 1 1 - 1900 303.74279 -49.281254 0.0034851739 1 1 - 1950 290.97419 5.2283921 0.0034851739 1 1 - 2000 233.30717 2.14398 0.0034851739 1 1 - 2050 342.01536 48.425845 0.0034851739 1 1 - 2100 348.72835 -42.383834 0.0034851739 1 1 - 2150 336.02332 -6.2496255 0.0034851739 1 1 - 2200 334.42763 50.81371 0.0034851739 1 1 - 2250 317.27217 -8.1794166 0.0034851739 1 1 - 2300 316.88329 -6.5684312 0.0034851739 1 1 - 2350 314.09517 17.266892 0.0034851739 1 1 - 2400 302.40844 0.53558662 0.0034851739 1 1 - 2450 336.96229 35.681141 0.0034851739 1 1 - 2500 259.43054 8.8787634 0.0034851739 1 1 - 2550 348.89956 -9.2313871 0.0034851739 1 1 - 2600 327.77487 -5.8117921 0.0034851739 1 1 - 2650 341.94271 4.3187206 0.0034851739 1 1 - 2700 319.36614 -53.559459 0.0034851739 1 1 - 2750 300.45201 15.794909 0.0034851739 1 1 - 2800 310.18412 61.968091 0.0034851739 1 1 - 2850 356.66083 5.8473695 0.0034851739 1 1 - 2900 298.87875 17.062576 0.0034851739 1 1 - 2950 234.83827 0.011478315 0.0034851739 1 1 - 3000 255.72021 -24.955859 0.0034851739 1 1 - 3050 261.05671 6.732158 0.0034851739 1 1 - 3100 301.20955 24.53772 0.0034851739 1 1 - 3150 347.86946 -6.4628487 0.0034851739 1 1 - 3200 360.92312 -10.270019 0.0034851739 1 1 - 3250 314.90454 -67.580652 0.0034851739 1 1 - 3300 364.99912 32.617637 0.0034851739 1 1 - 3350 343.26776 -7.6851103 0.0034851739 1 1 - 3400 321.33638 -58.879645 0.0034851739 1 1 - 3450 279.51567 -9.7718499 0.0034851739 1 1 - 3500 227.74826 -31.715622 0.0034851739 1 1 - 3550 263.33395 40.827777 0.0034851739 1 1 - 3600 269.59956 -38.697214 0.0034851739 1 1 - 3650 291.96922 -29.580877 0.0034851739 1 1 - 3700 303.13102 -0.018201864 0.0034851739 1 1 - 3750 352.31481 -63.482684 0.0034851739 1 1 - 3800 295.03656 0.89582187 0.0034851739 1 1 - 3850 302.79362 8.7511608 0.0034851739 1 1 - 3900 272.75681 0.49698704 0.0034851739 1 1 - 3950 276.27495 7.6663447 0.0034851739 1 1 - 4000 233.8973 23.040335 0.0034851739 1 1 - 4050 281.12439 -42.01751 0.0034851739 1 1 - 4100 265.13059 16.155662 0.0034851739 1 1 - 4150 298.00657 29.721948 0.0034851739 1 1 - 4200 329.08689 -24.747356 0.0034851739 1 1 - 4250 321.90673 -5.221281 0.0034851739 1 1 - 4300 337.98416 8.5210055 0.0034851739 1 1 - 4350 300.85278 -27.200192 0.0034851739 1 1 - 4400 230.3635 -20.700954 0.0034851739 1 1 - 4450 275.54429 13.023287 0.0034851739 1 1 - 4500 306.13381 -21.191264 0.0034851739 1 1 - 4550 306.1504 -2.657042 0.0034851739 1 1 - 4600 341.25401 35.059044 0.0034851739 1 1 - 4650 359.22107 -27.61101 0.0034851739 1 1 - 4700 313.55036 -5.2086023 0.0034851739 1 1 - 4750 288.2812 49.909094 0.0034851739 1 1 - 4800 298.17232 5.7234038 0.0034851739 1 1 - 4850 256.1951 -79.42617 0.0034851739 1 1 - 4900 234.48084 69.62547 0.0034851739 1 1 - 4950 269.90503 -6.4165828 0.0034851739 1 1 - 5000 350.99397 40.598777 0.0034851739 1 1 - 5050 319.33612 -1.1883368 0.0034851739 1 1 - 5100 354.42383 0.73360221 0.0034851739 1 1 - 5150 326.20748 28.873951 0.0034851739 1 1 - 5200 338.81105 8.9061462 0.0034851739 1 1 - 5250 334.86171 3.4358714 0.0034851739 1 1 - 5300 298.76104 41.006518 0.0034851739 1 1 - 5350 251.28354 32.804747 0.0034851739 1 1 - 5400 297.96019 16.420226 0.0034851739 1 1 - 5450 257.69136 27.643858 0.0034851739 1 1 - 5500 281.53877 -19.802987 0.0034851739 1 1 - 5550 316.86241 29.360565 0.0034851739 1 1 - 5600 333.00265 8.3184564 0.0034851739 1 1 - 5650 331.66339 -9.2204992 0.0034851739 1 1 - 5700 344.72494 8.3825773 0.0034851739 1 1 - 5750 336.95916 -62.14119 0.0034851739 1 1 - 5800 349.2364 -6.2073021 0.0034851739 1 1 - 5850 286.19116 -24.769794 0.0034851739 1 1 - 5900 293.18267 -16.577457 0.0034851739 1 1 - 5950 303.66858 27.73992 0.0034851739 1 1 - 6000 306.18599 -45.264957 0.0034851739 1 1 - 6050 350.36539 -34.300224 0.0034851739 1 1 - 6100 293.08904 43.428974 0.0034851739 1 1 - 6150 338.78789 -1.6127526 0.0034851739 1 1 - 6200 266.81285 -6.9547907 0.0034851739 1 1 - 6250 302.09334 -2.7802802 0.0034851739 1 1 - 6300 295.03054 -12.331247 0.0034851739 1 1 - 6350 253.47153 14.246817 0.0034851739 1 1 - 6400 231.28789 0.32901119 0.0034851739 1 1 - 6450 271.27272 -54.235953 0.0034851739 1 1 - 6500 315.04645 -42.196648 0.0034851739 1 1 - 6550 330.60481 30.307025 0.0034851739 1 1 - 6600 320.98992 -28.743816 0.0034851739 1 1 - 6650 311.66421 -16.648914 0.0034851739 1 1 - 6700 300.60892 -22.572672 0.0034851739 1 1 - 6750 324.32174 -19.310172 0.0034851739 1 1 - 6800 297.68989 -16.093886 0.0034851739 1 1 - 6850 225.0828 29.29338 0.0034851739 1 1 - 6900 267.90034 -12.372584 0.0034851739 1 1 - 6950 245.79261 -42.881342 0.0034851739 1 1 - 7000 267.62549 58.922777 0.0034851739 1 1 - 7050 323.577 -18.38004 0.0034851739 1 1 - 7100 309.68104 -95.377822 0.0034851739 1 1 - 7150 332.28546 48.537101 0.0034851739 1 1 - 7200 349.83139 15.219649 0.0034851739 1 1 - 7250 325.55181 -41.249495 0.0034851739 1 1 - 7300 335.59076 17.706127 0.0034851739 1 1 - 7350 250.05804 32.22358 0.0034851739 1 1 - 7400 243.53926 24.755601 0.0034851739 1 1 - 7450 257.25541 -8.4391308 0.0034851739 1 1 - 7500 286.82596 -23.013062 0.0034851739 1 1 - 7550 264.88657 26.041569 0.0034851739 1 1 - 7600 285.33992 56.915984 0.0034851739 1 1 - 7650 317.10869 -53.762929 0.0034851739 1 1 - 7700 274.03399 -19.368253 0.0034851739 1 1 - 7750 278.77732 9.0740867 0.0034851739 1 1 - 7800 251.09437 23.963052 0.0034851739 1 1 - 7850 312.96586 0.68606531 0.0034851739 1 1 - 7900 272.57586 -16.82951 0.0034851739 1 1 - 7950 284.09348 2.0393754 0.0034851739 1 1 - 8000 297.93713 2.9073607 0.0034851739 1 1 - 8050 232.14368 -5.8999336 0.0034851739 1 1 - 8100 239.17712 -48.143457 0.0034851739 1 1 - 8150 281.52221 18.509439 0.0034851739 1 1 - 8200 293.08621 17.448713 0.0034851739 1 1 - 8250 294.74715 -34.751866 0.0034851739 1 1 - 8300 375.10348 -12.616628 0.0034851739 1 1 - 8350 296.77171 -28.951003 0.0034851739 1 1 - 8400 328.74999 -15.981702 0.0034851739 1 1 - 8450 347.02027 5.1750774 0.0034851739 1 1 - 8500 236.88904 59.341387 0.0034851739 1 1 - 8550 296.86734 -7.9510325 0.0034851739 1 1 - 8600 286.27144 54.121588 0.0034851739 1 1 - 8650 261.56411 27.022605 0.0034851739 1 1 - 8700 225.62856 -73.329643 0.0034851739 1 1 - 8750 268.25581 -30.45963 0.0034851739 1 1 - 8800 210.13484 49.847057 0.0034851739 1 1 - 8850 293.60544 47.320396 0.0034851739 1 1 - 8900 324.86781 -53.367836 0.0034851739 1 1 - 8950 386.26415 10.666845 0.0034851739 1 1 - 9000 320.21521 -40.989701 0.0034851739 1 1 - 9050 327.04554 -4.727706 0.0034851739 1 1 - 9100 279.63775 75.132034 0.0034851739 1 1 - 9150 299.20962 30.916634 0.0034851739 1 1 - 9200 249.44089 -4.8675917 0.0034851739 1 1 - 9250 325.92179 -8.7644595 0.0034851739 1 1 - 9300 228.532 -18.595612 0.0034851739 1 1 - 9350 296.48345 23.397966 0.0034851739 1 1 - 9400 246.75044 -39.651194 0.0034851739 1 1 - 9450 261.86878 5.8508137 0.0034851739 1 1 - 9500 341.58406 19.801719 0.0034851739 1 1 - 9550 350.96696 -16.243021 0.0034851739 1 1 - 9600 366.30949 3.3855035 0.0034851739 1 1 - 9650 321.26751 30.515937 0.0034851739 1 1 - 9700 351.86405 -21.004306 0.0034851739 1 1 - 9750 286.96073 -46.078369 0.0034851739 1 1 - 9800 247.41785 9.7089291 0.0034851739 1 1 - 9850 248.92427 -19.059663 0.0034851739 1 1 - 9900 240.6546 19.699102 0.0034851739 1 1 - 9950 251.56896 -59.269143 0.0034851739 1 1 - 10000 315.94702 -34.596575 0.0034851739 1 1 -Loop time of 1.93577 on 4 procs for 10000 steps with 44 atoms - -Performance: 446.333 ns/day, 0.054 hours/ns, 5165.891 timesteps/s, 227.299 katom-step/s -99.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.00076683 | 0.036537 | 0.11533 | 24.6 | 1.89 -Bond | 0.0015764 | 0.11501 | 0.40108 | 49.1 | 5.94 -Kspace | 1.199 | 1.5232 | 1.655 | 15.3 | 78.69 -Neigh | 0.0050085 | 0.0050238 | 0.0050385 | 0.0 | 0.26 -Comm | 0.012915 | 0.021003 | 0.039155 | 7.4 | 1.08 -Output | 0.0011574 | 0.0014466 | 0.002267 | 1.2 | 0.07 -Modify | 0.18935 | 0.22754 | 0.25398 | 5.7 | 11.75 -Other | | 0.005981 | | | 0.31 - -Nlocal: 11 ave 44 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 18 ave 44 max 0 min -Histogram: 1 0 0 2 0 0 0 0 0 1 -Neighs: 226.75 ave 907 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 907 -Ave neighs/atom = 20.613636 -Ave special neighs/atom = 6.4090909 -Neighbor list builds = 249 -Dangerous builds = 0 - -# write_restart restart_longrun -# write_data restart_longrun.data -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/reaction/tiny_nylon_wildcards/log.11Feb2026.tiny_nylon_stabilized.g++.1 b/examples/PACKAGES/reaction/tiny_nylon_wildcards/log.11Feb2026.tiny_nylon_stabilized.g++.1 new file mode 100644 index 00000000000..210ed392562 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_wildcards/log.11Feb2026.tiny_nylon_stabilized.g++.1 @@ -0,0 +1,447 @@ +LAMMPS (11 Feb 2026 - Development - patch_11Feb2026-158-g7257cc5f7e-modified) +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +special_bonds lj/coul 0 0 1 +pair_modify tail yes mix sixthpower + +read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 16 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 1 + special bond factors coul: 0 0 1 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 35 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.json auto adi +Read molecule template mol1: +(no title) + 1 molecules + 0 fragments + 0 bodies + 18 atoms with max type 8 + 16 bonds with max type 8 + 25 angles with max type 25 + 23 dihedrals with max type 33 + 2 impropers with max type 3 +molecule mol2 rxn1_stp1_reacted.json auto adi +Read molecule template mol2: +(no title) + 1 molecules + 0 fragments + 0 bodies + 18 atoms with max type 9 + 17 bonds with max type 11 + 31 angles with max type 24 + 39 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol3 rxn1_stp2_unreacted.json auto adi +Read molecule template mol3: +(no title) + 1 molecules + 0 fragments + 0 bodies + 15 atoms with max type 9 + 14 bonds with max type 11 + 25 angles with max type 24 + 30 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol4 rxn1_stp2_reacted.json auto adi +Read molecule template mol4: +(no title) + 1 molecules + 0 fragments + 0 bodies + 15 atoms with max type 11 + 13 bonds with max type 13 + 19 angles with max type 26 + 16 dihedrals with max type 29 + 2 impropers with max type 5 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes +WARNING: Fix bond/react: Atom affected by reaction rxn1 is too close to template edge (src/REACTION/fix_bond_react.cpp:2653) +WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (src/REACTION/fix_bond_react.cpp:2653) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density f_myrxns[*] +thermo_modify colname auto + +# restart 100 restart1 restart2 + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282--3297} +} + +- fix bond/react: https://reacter.org, https://doi.org/10.1016/j.polymer.2017.09.038, https://doi.org/10.1021/acs.macromol.0c02012, https://doi.org/10.1016/j.cpc.2024.109287 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +@Article{Gissinger24, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {Molecular Modeling of Reactive Systems with REACTER}, + journal = {Computer Physics Communications}, + year = 2024, + volume = 304, + number = 109287 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.23408048 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.018627396 + estimated relative force accuracy = 5.6095851e-05 + using double precision KISS FFT + 3d grid and FFT values/proc = 8000 3375 +Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 34 | 34 | 34 Mbytes + Step Temp Press Density f_myrxns:rxn1 f_myrxns:rxn2 + 0 300 357.25587 0.0034851739 0 0 + 50 323.13357 -36.901145 0.0034851739 1 0 + 100 303.51 11.102115 0.0034851739 1 1 + 150 332.31667 -25.20854 0.0034851739 1 1 + 200 278.87792 25.724788 0.0034851739 1 1 + 250 306.00815 -9.2221074 0.0034851739 1 1 + 300 254.72154 -5.7953243 0.0034851739 1 1 + 350 267.62849 23.758906 0.0034851739 1 1 + 400 320.81812 3.3741667 0.0034851739 1 1 + 450 376.12912 -10.240072 0.0034851739 1 1 + 500 409.47719 17.579329 0.0034851739 1 1 + 550 251.53859 -1.8557261 0.0034851739 1 1 + 600 237.09927 19.34288 0.0034851739 1 1 + 650 325.85267 12.350178 0.0034851739 1 1 + 700 281.35713 2.4348126 0.0034851739 1 1 + 750 348.96295 10.69943 0.0034851739 1 1 + 800 285.14402 -34.310534 0.0034851739 1 1 + 850 272.05347 -29.232748 0.0034851739 1 1 + 900 233.75445 25.08106 0.0034851739 1 1 + 950 270.83374 36.530225 0.0034851739 1 1 + 1000 226.39852 -25.096607 0.0034851739 1 1 + 1050 252.97684 -38.371559 0.0034851739 1 1 + 1100 298.6743 53.002071 0.0034851739 1 1 + 1150 291.35416 -0.58732802 0.0034851739 1 1 + 1200 338.55036 -12.60617 0.0034851739 1 1 + 1250 273.4741 2.6075076 0.0034851739 1 1 + 1300 238.32577 103.89004 0.0034851739 1 1 + 1350 289.72029 35.589696 0.0034851739 1 1 + 1400 308.55006 -14.264753 0.0034851739 1 1 + 1450 335.61769 -4.3227304 0.0034851739 1 1 + 1500 322.5063 17.455482 0.0034851739 1 1 + 1550 394.29867 9.2093439 0.0034851739 1 1 + 1600 381.18108 17.684885 0.0034851739 1 1 + 1650 335.99723 -48.364373 0.0034851739 1 1 + 1700 303.84599 -45.868787 0.0034851739 1 1 + 1750 320.31565 -11.511884 0.0034851739 1 1 + 1800 294.3059 -26.351998 0.0034851739 1 1 + 1850 279.74346 6.0778869 0.0034851739 1 1 + 1900 303.74593 -49.282679 0.0034851739 1 1 + 1950 290.94202 5.2310289 0.0034851739 1 1 + 2000 233.31211 2.1469835 0.0034851739 1 1 + 2050 342.02878 48.491708 0.0034851739 1 1 + 2100 350.17229 -42.456602 0.0034851739 1 1 + 2150 334.46429 -6.6984408 0.0034851739 1 1 + 2200 332.25579 50.253706 0.0034851739 1 1 + 2250 315.76833 -7.07307 0.0034851739 1 1 + 2300 308.91294 -4.9012434 0.0034851739 1 1 + 2350 311.58456 19.503499 0.0034851739 1 1 + 2400 313.85122 5.7640356 0.0034851739 1 1 + 2450 327.21301 37.657137 0.0034851739 1 1 + 2500 290.94909 15.739937 0.0034851739 1 1 + 2550 355.85699 -14.565557 0.0034851739 1 1 + 2600 308.37478 5.3662058 0.0034851739 1 1 + 2650 355.02677 5.6646195 0.0034851739 1 1 + 2700 305.29585 -72.628985 0.0034851739 1 1 + 2750 339.1896 9.9381719 0.0034851739 1 1 + 2800 289.96857 81.376482 0.0034851739 1 1 + 2850 371.49928 -11.17772 0.0034851739 1 1 + 2900 323.79513 -5.9027888 0.0034851739 1 1 + 2950 282.41126 28.534129 0.0034851739 1 1 + 3000 272.16782 -11.082726 0.0034851739 1 1 + 3050 254.79152 -6.6137708 0.0034851739 1 1 + 3100 283.42761 -13.484241 0.0034851739 1 1 + 3150 354.8518 -3.9990667 0.0034851739 1 1 + 3200 332.49654 -27.44782 0.0034851739 1 1 + 3250 321.57296 -16.58413 0.0034851739 1 1 + 3300 303.80741 -4.0052311 0.0034851739 1 1 + 3350 327.09654 7.6679173 0.0034851739 1 1 + 3400 294.35887 -2.083573 0.0034851739 1 1 + 3450 344.69064 47.038736 0.0034851739 1 1 + 3500 296.31364 -33.425487 0.0034851739 1 1 + 3550 273.55338 -19.801234 0.0034851739 1 1 + 3600 282.08517 3.9694564 0.0034851739 1 1 + 3650 311.79439 -31.150719 0.0034851739 1 1 + 3700 371.63196 38.679894 0.0034851739 1 1 + 3750 302.49204 12.17107 0.0034851739 1 1 + 3800 401.86606 23.239237 0.0034851739 1 1 + 3850 418.35074 12.478572 0.0034851739 1 1 + 3900 319.21653 -13.934416 0.0034851739 1 1 + 3950 338.97441 -4.0091462 0.0034851739 1 1 + 4000 308.95219 -29.87033 0.0034851739 1 1 + 4050 310.73989 -17.668013 0.0034851739 1 1 + 4100 245.14598 -37.179498 0.0034851739 1 1 + 4150 306.0045 12.975571 0.0034851739 1 1 + 4200 329.4494 7.9502408 0.0034851739 1 1 + 4250 318.65886 46.500882 0.0034851739 1 1 + 4300 290.86591 -33.296886 0.0034851739 1 1 + 4350 337.38027 7.340717 0.0034851739 1 1 + 4400 295.88452 -14.752068 0.0034851739 1 1 + 4450 328.27597 -19.829348 0.0034851739 1 1 + 4500 335.56062 -31.664934 0.0034851739 1 1 + 4550 311.49318 -21.263194 0.0034851739 1 1 + 4600 305.5698 -21.036698 0.0034851739 1 1 + 4650 284.44357 8.7805009 0.0034851739 1 1 + 4700 249.8975 -34.878936 0.0034851739 1 1 + 4750 306.02117 14.484856 0.0034851739 1 1 + 4800 302.92303 -8.2292473 0.0034851739 1 1 + 4850 317.27758 26.449595 0.0034851739 1 1 + 4900 345.35658 -56.733014 0.0034851739 1 1 + 4950 357.70684 -27.045496 0.0034851739 1 1 + 5000 286.49899 20.602508 0.0034851739 1 1 + 5050 232.09177 -1.2436825 0.0034851739 1 1 + 5100 237.98002 0.093875712 0.0034851739 1 1 + 5150 267.48939 -30.493825 0.0034851739 1 1 + 5200 270.52468 15.018132 0.0034851739 1 1 + 5250 314.97567 8.4461263 0.0034851739 1 1 + 5300 374.75073 43.033056 0.0034851739 1 1 + 5350 321.20583 -37.205273 0.0034851739 1 1 + 5400 274.69813 -0.35078588 0.0034851739 1 1 + 5450 305.0191 6.9960466 0.0034851739 1 1 + 5500 325.71584 5.4399122 0.0034851739 1 1 + 5550 278.29347 -45.943963 0.0034851739 1 1 + 5600 276.05366 -12.54 0.0034851739 1 1 + 5650 280.69615 -30.354661 0.0034851739 1 1 + 5700 281.30531 34.201307 0.0034851739 1 1 + 5750 310.90781 -47.605583 0.0034851739 1 1 + 5800 313.6072 -21.803162 0.0034851739 1 1 + 5850 315.62339 -17.875505 0.0034851739 1 1 + 5900 362.76378 -8.309555 0.0034851739 1 1 + 5950 343.69069 3.9606338 0.0034851739 1 1 + 6000 313.16827 1.1473109 0.0034851739 1 1 + 6050 276.92034 43.178579 0.0034851739 1 1 + 6100 293.37805 11.701418 0.0034851739 1 1 + 6150 271.94973 39.678224 0.0034851739 1 1 + 6200 230.42409 3.8775772 0.0034851739 1 1 + 6250 271.89225 51.123133 0.0034851739 1 1 + 6300 268.63024 -39.636155 0.0034851739 1 1 + 6350 340.08365 -50.515067 0.0034851739 1 1 + 6400 260.67548 41.177348 0.0034851739 1 1 + 6450 353.42905 7.2147702 0.0034851739 1 1 + 6500 291.35792 -5.3972614 0.0034851739 1 1 + 6550 319.45925 -0.78755919 0.0034851739 1 1 + 6600 296.04927 -42.363248 0.0034851739 1 1 + 6650 264.49746 -5.170119 0.0034851739 1 1 + 6700 252.65366 -21.575047 0.0034851739 1 1 + 6750 277.49756 11.590782 0.0034851739 1 1 + 6800 322.57225 9.7325926 0.0034851739 1 1 + 6850 342.48788 61.034798 0.0034851739 1 1 + 6900 369.52035 53.853825 0.0034851739 1 1 + 6950 403.43535 -41.716313 0.0034851739 1 1 + 7000 349.70142 10.717437 0.0034851739 1 1 + 7050 374.72487 -51.02726 0.0034851739 1 1 + 7100 337.113 28.620163 0.0034851739 1 1 + 7150 337.89818 -2.2324783 0.0034851739 1 1 + 7200 314.90661 3.5352168 0.0034851739 1 1 + 7250 280.21223 18.641551 0.0034851739 1 1 + 7300 261.50516 -9.6028875 0.0034851739 1 1 + 7350 318.42478 24.204897 0.0034851739 1 1 + 7400 232.30092 10.795028 0.0034851739 1 1 + 7450 308.6283 55.826052 0.0034851739 1 1 + 7500 330.77199 42.067567 0.0034851739 1 1 + 7550 371.76375 54.198803 0.0034851739 1 1 + 7600 325.44511 -15.323566 0.0034851739 1 1 + 7650 321.43817 14.785585 0.0034851739 1 1 + 7700 230.20981 -6.0681095 0.0034851739 1 1 + 7750 242.5704 -53.537013 0.0034851739 1 1 + 7800 256.12447 32.028102 0.0034851739 1 1 + 7850 271.85629 -2.5947419 0.0034851739 1 1 + 7900 293.57857 -14.193508 0.0034851739 1 1 + 7950 312.3337 1.4728672 0.0034851739 1 1 + 8000 287.58972 15.11998 0.0034851739 1 1 + 8050 342.12521 17.753217 0.0034851739 1 1 + 8100 322.65648 -21.518385 0.0034851739 1 1 + 8150 290.34023 -1.5454147 0.0034851739 1 1 + 8200 315.24727 -9.3963309 0.0034851739 1 1 + 8250 274.37494 -22.114313 0.0034851739 1 1 + 8300 291.16468 -21.422884 0.0034851739 1 1 + 8350 256.84658 -42.498897 0.0034851739 1 1 + 8400 227.60946 -42.086538 0.0034851739 1 1 + 8450 268.32046 35.482121 0.0034851739 1 1 + 8500 285.33854 -29.668866 0.0034851739 1 1 + 8550 332.3756 2.5194564 0.0034851739 1 1 + 8600 278.62604 -27.17113 0.0034851739 1 1 + 8650 300.42927 29.153595 0.0034851739 1 1 + 8700 339.74007 -32.789361 0.0034851739 1 1 + 8750 316.04678 24.843884 0.0034851739 1 1 + 8800 314.82303 25.425594 0.0034851739 1 1 + 8850 260.07817 28.255628 0.0034851739 1 1 + 8900 229.1425 -43.158148 0.0034851739 1 1 + 8950 249.33486 48.974948 0.0034851739 1 1 + 9000 291.49985 -2.3871659 0.0034851739 1 1 + 9050 302.28048 17.468444 0.0034851739 1 1 + 9100 327.34257 17.930615 0.0034851739 1 1 + 9150 269.76327 0.076165315 0.0034851739 1 1 + 9200 328.12791 -6.8179432 0.0034851739 1 1 + 9250 374.89034 -30.676844 0.0034851739 1 1 + 9300 323.73968 -10.662196 0.0034851739 1 1 + 9350 373.39717 15.609921 0.0034851739 1 1 + 9400 304.65852 19.157003 0.0034851739 1 1 + 9450 300.61967 10.877633 0.0034851739 1 1 + 9500 295.51997 -43.105377 0.0034851739 1 1 + 9550 288.39617 -44.8765 0.0034851739 1 1 + 9600 265.52101 29.227992 0.0034851739 1 1 + 9650 272.81855 18.990648 0.0034851739 1 1 + 9700 282.43605 -31.037116 0.0034851739 1 1 + 9750 286.81417 7.8153435 0.0034851739 1 1 + 9800 308.06574 -15.009325 0.0034851739 1 1 + 9850 345.71664 18.323166 0.0034851739 1 1 + 9900 303.77548 -4.9790263 0.0034851739 1 1 + 9950 321.4875 -24.276896 0.0034851739 1 1 + 10000 264.3328 40.169777 0.0034851739 1 1 +Loop time of 2.92911 on 1 procs for 10000 steps with 44 atoms + +Performance: 294.970 ns/day, 0.081 hours/ns, 3414.002 timesteps/s, 150.216 katom-step/s +99.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.10431 | 0.10431 | 0.10431 | 0.0 | 3.56 +Bond | 0.2007 | 0.2007 | 0.2007 | 0.0 | 6.85 +Kspace | 2.5635 | 2.5635 | 2.5635 | 0.0 | 87.52 +Neigh | 0.0036333 | 0.0036333 | 0.0036333 | 0.0 | 0.12 +Comm | 0.0012115 | 0.0012115 | 0.0012115 | 0.0 | 0.04 +Output | 0.0014554 | 0.0014554 | 0.0014554 | 0.0 | 0.05 +Modify | 0.051897 | 0.051897 | 0.051897 | 0.0 | 1.77 +Other | | 0.002372 | | | 0.08 + +Nlocal: 44 ave 44 max 44 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 22 ave 22 max 22 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 938 ave 938 max 938 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 938 +Ave neighs/atom = 21.318182 +Ave special neighs/atom = 6.4090909 +Neighbor list builds = 231 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/reaction/tiny_nylon_wildcards/log.11Feb2026.tiny_nylon_stabilized.g++.4 b/examples/PACKAGES/reaction/tiny_nylon_wildcards/log.11Feb2026.tiny_nylon_stabilized.g++.4 new file mode 100644 index 00000000000..d34a2f5b58e --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_wildcards/log.11Feb2026.tiny_nylon_stabilized.g++.4 @@ -0,0 +1,447 @@ +LAMMPS (11 Feb 2026 - Development - patch_11Feb2026-159-gddd6fdf6d6-modified) +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +special_bonds lj/coul 0 0 1 +pair_modify tail yes mix sixthpower + +read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 16 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 1 + special bond factors coul: 0 0 1 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 35 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.006 seconds + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.json auto adi +Read molecule template mol1: +(no title) + 1 molecules + 0 fragments + 0 bodies + 18 atoms with max type 8 + 16 bonds with max type 8 + 25 angles with max type 25 + 23 dihedrals with max type 33 + 2 impropers with max type 3 +molecule mol2 rxn1_stp1_reacted.json auto adi +Read molecule template mol2: +(no title) + 1 molecules + 0 fragments + 0 bodies + 18 atoms with max type 9 + 17 bonds with max type 11 + 31 angles with max type 24 + 39 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol3 rxn1_stp2_unreacted.json auto adi +Read molecule template mol3: +(no title) + 1 molecules + 0 fragments + 0 bodies + 15 atoms with max type 9 + 14 bonds with max type 11 + 25 angles with max type 24 + 30 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol4 rxn1_stp2_reacted.json auto adi +Read molecule template mol4: +(no title) + 1 molecules + 0 fragments + 0 bodies + 15 atoms with max type 11 + 13 bonds with max type 13 + 19 angles with max type 26 + 16 dihedrals with max type 29 + 2 impropers with max type 5 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes +WARNING: Fix bond/react: Atom affected by reaction rxn1 is too close to template edge (src/REACTION/fix_bond_react.cpp:2653) +WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (src/REACTION/fix_bond_react.cpp:2653) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density f_myrxns[*] +thermo_modify colname auto + +# restart 100 restart1 restart2 + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282--3297} +} + +- fix bond/react: https://reacter.org, https://doi.org/10.1016/j.polymer.2017.09.038, https://doi.org/10.1021/acs.macromol.0c02012, https://doi.org/10.1016/j.cpc.2024.109287 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +@Article{Gissinger24, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {Molecular Modeling of Reactive Systems with REACTER}, + journal = {Computer Physics Communications}, + year = 2024, + volume = 304, + number = 109287 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.23408048 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.018627396 + estimated relative force accuracy = 5.6095851e-05 + using double precision KISS FFT + 3d grid and FFT values/proc = 3380 960 +Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.72 | 34.28 Mbytes + Step Temp Press Density f_myrxns:rxn1 f_myrxns:rxn2 + 0 300 357.25587 0.0034851739 0 0 + 50 323.13357 -36.901145 0.0034851739 1 0 + 100 303.51 11.102115 0.0034851739 1 1 + 150 332.31667 -25.20854 0.0034851739 1 1 + 200 278.87792 25.724788 0.0034851739 1 1 + 250 306.00815 -9.2221075 0.0034851739 1 1 + 300 254.72154 -5.7953243 0.0034851739 1 1 + 350 267.62849 23.758906 0.0034851739 1 1 + 400 320.81812 3.3741666 0.0034851739 1 1 + 450 376.12912 -10.240072 0.0034851739 1 1 + 500 409.47719 17.579329 0.0034851739 1 1 + 550 251.53859 -1.855726 0.0034851739 1 1 + 600 237.09927 19.34288 0.0034851739 1 1 + 650 325.85267 12.350177 0.0034851739 1 1 + 700 281.35713 2.4348116 0.0034851739 1 1 + 750 348.96295 10.699428 0.0034851739 1 1 + 800 285.14402 -34.310532 0.0034851739 1 1 + 850 272.05346 -29.232747 0.0034851739 1 1 + 900 233.75444 25.081062 0.0034851739 1 1 + 950 270.83373 36.530228 0.0034851739 1 1 + 1000 226.39853 -25.096605 0.0034851739 1 1 + 1050 252.97684 -38.371556 0.0034851739 1 1 + 1100 298.67431 53.002071 0.0034851739 1 1 + 1150 291.35418 -0.5873292 0.0034851739 1 1 + 1200 338.55036 -12.606207 0.0034851739 1 1 + 1250 273.47414 2.60749 0.0034851739 1 1 + 1300 238.32577 103.89002 0.0034851739 1 1 + 1350 289.7203 35.589669 0.0034851739 1 1 + 1400 308.54997 -14.26474 0.0034851739 1 1 + 1450 335.61769 -4.3227573 0.0034851739 1 1 + 1500 322.50674 17.455373 0.0034851739 1 1 + 1550 394.2999 9.2091519 0.0034851739 1 1 + 1600 381.17832 17.685279 0.0034851739 1 1 + 1650 335.99721 -48.364575 0.0034851739 1 1 + 1700 303.84751 -45.870032 0.0034851739 1 1 + 1750 320.31452 -11.515199 0.0034851739 1 1 + 1800 294.33869 -26.35506 0.0034851739 1 1 + 1850 279.71967 6.08188 0.0034851739 1 1 + 1900 303.75788 -49.286914 0.0034851739 1 1 + 1950 290.83148 5.2445057 0.0034851739 1 1 + 2000 233.30698 2.1573847 0.0034851739 1 1 + 2050 342.10511 48.769056 0.0034851739 1 1 + 2100 356.60518 -42.429133 0.0034851739 1 1 + 2150 330.93049 -10.464322 0.0034851739 1 1 + 2200 334.95641 45.887707 0.0034851739 1 1 + 2250 314.11619 -1.5434876 0.0034851739 1 1 + 2300 307.68641 -7.8034001 0.0034851739 1 1 + 2350 308.76756 21.598802 0.0034851739 1 1 + 2400 284.58948 1.5929493 0.0034851739 1 1 + 2450 355.55641 28.432663 0.0034851739 1 1 + 2500 295.58167 23.280848 0.0034851739 1 1 + 2550 371.25707 -10.58728 0.0034851739 1 1 + 2600 359.68341 -5.2907726 0.0034851739 1 1 + 2650 384.6798 20.865417 0.0034851739 1 1 + 2700 332.21994 -34.169414 0.0034851739 1 1 + 2750 300.42138 -12.291032 0.0034851739 1 1 + 2800 271.01311 32.378068 0.0034851739 1 1 + 2850 283.99145 -17.936892 0.0034851739 1 1 + 2900 258.28306 28.898778 0.0034851739 1 1 + 2950 267.29489 36.539519 0.0034851739 1 1 + 3000 293.40021 5.8287078 0.0034851739 1 1 + 3050 307.34374 6.9045185 0.0034851739 1 1 + 3100 354.41756 18.485277 0.0034851739 1 1 + 3150 324.13633 -21.423388 0.0034851739 1 1 + 3200 311.91519 0.74689118 0.0034851739 1 1 + 3250 331.69917 19.998501 0.0034851739 1 1 + 3300 345.30941 -9.8087947 0.0034851739 1 1 + 3350 241.40268 -7.2122535 0.0034851739 1 1 + 3400 330.91492 38.638196 0.0034851739 1 1 + 3450 304.50536 16.594641 0.0034851739 1 1 + 3500 310.54379 22.39052 0.0034851739 1 1 + 3550 289.81597 -32.48778 0.0034851739 1 1 + 3600 315.913 31.853028 0.0034851739 1 1 + 3650 324.65024 10.050418 0.0034851739 1 1 + 3700 304.9945 7.8301195 0.0034851739 1 1 + 3750 294.78067 -3.2631377 0.0034851739 1 1 + 3800 284.11377 -22.275792 0.0034851739 1 1 + 3850 220.69522 33.777465 0.0034851739 1 1 + 3900 256.29613 -53.418545 0.0034851739 1 1 + 3950 261.30627 -22.813215 0.0034851739 1 1 + 4000 305.80112 23.561146 0.0034851739 1 1 + 4050 275.54421 13.053881 0.0034851739 1 1 + 4100 315.75499 49.747322 0.0034851739 1 1 + 4150 315.96338 -38.079448 0.0034851739 1 1 + 4200 325.13857 -87.01902 0.0034851739 1 1 + 4250 338.81913 25.914142 0.0034851739 1 1 + 4300 388.38557 46.197706 0.0034851739 1 1 + 4350 294.83481 -41.839453 0.0034851739 1 1 + 4400 297.72576 16.664088 0.0034851739 1 1 + 4450 305.73003 -10.606181 0.0034851739 1 1 + 4500 298.48692 -22.392374 0.0034851739 1 1 + 4550 305.98391 21.91024 0.0034851739 1 1 + 4600 271.26849 14.578329 0.0034851739 1 1 + 4650 314.22063 29.952428 0.0034851739 1 1 + 4700 297.32624 -33.578621 0.0034851739 1 1 + 4750 325.00311 -49.80012 0.0034851739 1 1 + 4800 358.00261 -23.364892 0.0034851739 1 1 + 4850 360.31216 9.6486091 0.0034851739 1 1 + 4900 317.77261 24.298745 0.0034851739 1 1 + 4950 317.04436 22.331487 0.0034851739 1 1 + 5000 357.58241 23.31468 0.0034851739 1 1 + 5050 282.14913 -30.254296 0.0034851739 1 1 + 5100 272.52247 -10.901472 0.0034851739 1 1 + 5150 270.4524 -6.8827268 0.0034851739 1 1 + 5200 300.3521 64.929326 0.0034851739 1 1 + 5250 308.20583 -41.798255 0.0034851739 1 1 + 5300 325.55529 -27.954254 0.0034851739 1 1 + 5350 294.91412 25.438299 0.0034851739 1 1 + 5400 266.66918 -5.4735636 0.0034851739 1 1 + 5450 208.04894 9.5771991 0.0034851739 1 1 + 5500 246.1425 -19.580318 0.0034851739 1 1 + 5550 322.31812 16.498933 0.0034851739 1 1 + 5600 359.00369 12.899138 0.0034851739 1 1 + 5650 326.27724 -22.213591 0.0034851739 1 1 + 5700 267.13085 24.722767 0.0034851739 1 1 + 5750 338.23325 -6.8854669 0.0034851739 1 1 + 5800 296.02965 -46.77692 0.0034851739 1 1 + 5850 215.33228 39.976882 0.0034851739 1 1 + 5900 249.3337 -8.1120399 0.0034851739 1 1 + 5950 241.13267 -1.6905246 0.0034851739 1 1 + 6000 229.70969 22.993369 0.0034851739 1 1 + 6050 239.80034 -33.641252 0.0034851739 1 1 + 6100 287.79026 -24.348035 0.0034851739 1 1 + 6150 248.16127 -9.2052185 0.0034851739 1 1 + 6200 323.71354 -47.476208 0.0034851739 1 1 + 6250 327.28865 -32.632654 0.0034851739 1 1 + 6300 320.77767 16.0804 0.0034851739 1 1 + 6350 307.68509 0.1944429 0.0034851739 1 1 + 6400 329.08143 -21.472596 0.0034851739 1 1 + 6450 318.19579 -34.753263 0.0034851739 1 1 + 6500 275.61073 32.323869 0.0034851739 1 1 + 6550 257.23144 18.556693 0.0034851739 1 1 + 6600 274.51301 -2.4159555 0.0034851739 1 1 + 6650 236.9243 -14.812704 0.0034851739 1 1 + 6700 290.04921 1.9975556 0.0034851739 1 1 + 6750 297.68817 13.924398 0.0034851739 1 1 + 6800 316.11804 1.3563521 0.0034851739 1 1 + 6850 401.46232 70.115567 0.0034851739 1 1 + 6900 339.29932 -19.552437 0.0034851739 1 1 + 6950 320.24317 23.34253 0.0034851739 1 1 + 7000 295.90518 -19.717881 0.0034851739 1 1 + 7050 282.08396 -2.773803 0.0034851739 1 1 + 7100 307.30147 -31.048644 0.0034851739 1 1 + 7150 284.02881 19.40507 0.0034851739 1 1 + 7200 283.30101 -68.15113 0.0034851739 1 1 + 7250 278.64051 86.966139 0.0034851739 1 1 + 7300 330.84295 -18.711624 0.0034851739 1 1 + 7350 312.98066 -36.848008 0.0034851739 1 1 + 7400 347.3138 9.4767976 0.0034851739 1 1 + 7450 315.87087 43.920311 0.0034851739 1 1 + 7500 267.75156 -31.556573 0.0034851739 1 1 + 7550 276.65085 6.1891795 0.0034851739 1 1 + 7600 230.40446 7.4884271 0.0034851739 1 1 + 7650 280.11621 4.3729138 0.0034851739 1 1 + 7700 239.8512 6.3183186 0.0034851739 1 1 + 7750 288.54475 -39.588823 0.0034851739 1 1 + 7800 262.10062 30.375019 0.0034851739 1 1 + 7850 320.7353 26.459535 0.0034851739 1 1 + 7900 313.05966 10.364636 0.0034851739 1 1 + 7950 399.03782 7.696121 0.0034851739 1 1 + 8000 347.82482 -16.722983 0.0034851739 1 1 + 8050 361.31081 3.77975 0.0034851739 1 1 + 8100 334.84827 -12.573234 0.0034851739 1 1 + 8150 289.9115 -17.810893 0.0034851739 1 1 + 8200 288.93559 29.918984 0.0034851739 1 1 + 8250 329.06923 29.130347 0.0034851739 1 1 + 8300 307.64926 -3.2122786 0.0034851739 1 1 + 8350 308.50975 10.250504 0.0034851739 1 1 + 8400 305.22045 7.8395123 0.0034851739 1 1 + 8450 316.01134 13.227936 0.0034851739 1 1 + 8500 262.40908 -58.617843 0.0034851739 1 1 + 8550 329.58689 29.944145 0.0034851739 1 1 + 8600 347.90523 12.111574 0.0034851739 1 1 + 8650 337.48787 -7.5025796 0.0034851739 1 1 + 8700 358.36277 -57.37112 0.0034851739 1 1 + 8750 395.18676 16.399673 0.0034851739 1 1 + 8800 326.80324 21.606457 0.0034851739 1 1 + 8850 269.54447 -33.557034 0.0034851739 1 1 + 8900 338.35434 -28.108924 0.0034851739 1 1 + 8950 286.3217 50.413683 0.0034851739 1 1 + 9000 294.82723 10.755724 0.0034851739 1 1 + 9050 266.85948 -19.36416 0.0034851739 1 1 + 9100 294.69133 -18.169658 0.0034851739 1 1 + 9150 269.34694 -28.028372 0.0034851739 1 1 + 9200 274.16403 -12.16129 0.0034851739 1 1 + 9250 282.79902 -0.86787542 0.0034851739 1 1 + 9300 280.67602 34.756095 0.0034851739 1 1 + 9350 272.83169 28.332351 0.0034851739 1 1 + 9400 316.47763 20.311008 0.0034851739 1 1 + 9450 280.98259 36.841016 0.0034851739 1 1 + 9500 331.93043 -33.336776 0.0034851739 1 1 + 9550 293.33855 -16.992144 0.0034851739 1 1 + 9600 273.19381 13.351368 0.0034851739 1 1 + 9650 249.12256 -28.390935 0.0034851739 1 1 + 9700 257.86354 -9.1340856 0.0034851739 1 1 + 9750 250.12745 -2.9898511 0.0034851739 1 1 + 9800 267.25354 1.4864123 0.0034851739 1 1 + 9850 209.06214 36.635534 0.0034851739 1 1 + 9900 282.52457 -1.2795244 0.0034851739 1 1 + 9950 268.06782 60.658795 0.0034851739 1 1 + 10000 309.8645 -36.729301 0.0034851739 1 1 +Loop time of 1.65845 on 4 procs for 10000 steps with 44 atoms + +Performance: 520.970 ns/day, 0.046 hours/ns, 6029.741 timesteps/s, 265.309 katom-step/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00049008 | 0.034593 | 0.10318 | 22.5 | 2.09 +Bond | 0.00099274 | 0.054105 | 0.18158 | 32.1 | 3.26 +Kspace | 1.1521 | 1.32 | 1.3947 | 8.7 | 79.59 +Neigh | 0.0039549 | 0.0039727 | 0.0039824 | 0.0 | 0.24 +Comm | 0.021066 | 0.037253 | 0.052539 | 7.7 | 2.25 +Output | 0.0013475 | 0.0017175 | 0.002611 | 1.2 | 0.10 +Modify | 0.18843 | 0.20014 | 0.22486 | 3.3 | 12.07 +Other | | 0.006669 | | | 0.40 + +Nlocal: 11 ave 44 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 18.5 ave 44 max 0 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Neighs: 234.5 ave 938 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 938 +Ave neighs/atom = 21.318182 +Ave special neighs/atom = 6.4090909 +Neighbor list builds = 236 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data +Total wall time: 0:00:01 From 5686077b21ba70388c85af592fd5ce911841d09c Mon Sep 17 00:00:00 2001 From: Aya Salama Date: Thu, 26 Feb 2026 23:18:55 -0500 Subject: [PATCH 076/139] error check hybrid improper_style --- src/label_map.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/label_map.cpp b/src/label_map.cpp index 59a67f1dcd8..2373a984f2b 100644 --- a/src/label_map.cpp +++ b/src/label_map.cpp @@ -551,6 +551,10 @@ int LabelMap::infer_impropertype(int type1, int type2, int type3, int type4, std int LabelMap::infer_impropertype(const std::vector &mytypes, std::array *iorder) { + if (std::string(force->improper_style) == "hybrid") + error->all(FLERR, "Cannot infer improper type with improper_style hybrid"); + + // search for matching improper type label int out = 0; int status, navail_types; From 3d0340cb1601d9729492376cde4b36aa5b0f0edb Mon Sep 17 00:00:00 2001 From: Aya Salama Date: Fri, 27 Feb 2026 18:36:16 -0500 Subject: [PATCH 077/139] move hybrid error checking --- src/label_map.cpp | 4 ---- src/molecule.cpp | 4 ++++ 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/label_map.cpp b/src/label_map.cpp index 2373a984f2b..59a67f1dcd8 100644 --- a/src/label_map.cpp +++ b/src/label_map.cpp @@ -551,10 +551,6 @@ int LabelMap::infer_impropertype(int type1, int type2, int type3, int type4, std int LabelMap::infer_impropertype(const std::vector &mytypes, std::array *iorder) { - if (std::string(force->improper_style) == "hybrid") - error->all(FLERR, "Cannot infer improper type with improper_style hybrid"); - - // search for matching improper type label int out = 0; int status, navail_types; diff --git a/src/molecule.cpp b/src/molecule.cpp index 7f6971f5dcd..e089fdb0e34 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -3800,6 +3800,9 @@ void Molecule::generate_dihedrals() void Molecule::generate_impropers() { + if (std::string(force->improper_style) == "hybrid") + error->all(FLERR, fileiarg, "Cannot infer improper type with improper_style hybrid"); + if (specialflag == 0) error->all(FLERR, fileiarg, "Unable to generate impropers without special bonds."); @@ -3813,6 +3816,7 @@ void Molecule::generate_impropers() memory->destroy(improper_atom3); memory->destroy(improper_atom4); } + int newton_bond = force->newton_bond; int itype, signed_itype; tagint m, atom1, atom2, atom3, atom4; From eaca2fd26e26dfa853a54bb8dba115f103c90c72 Mon Sep 17 00:00:00 2001 From: Henry Agnew Date: Mon, 2 Mar 2026 15:24:31 -0800 Subject: [PATCH 078/139] Remove whitespace in math_const.h --- src/math_const.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/math_const.h b/src/math_const.h index 96162f0c322..3e3a9f87245 100644 --- a/src/math_const.h +++ b/src/math_const.h @@ -31,7 +31,7 @@ namespace LAMMPS_NS::MathConst { static constexpr double MY_SQRT2 = 1.41421356237309504880; // sqrt(2) static constexpr double MY_ISQRT2 = 0.707106781186547524401; // 1/sqrt(2) static constexpr double MY_CUBEROOT2 = 1.25992104989487316476; // 2^(1/3) - static constexpr double MY_TWOBYSIXTH = 1.12246204830937298142; // 2^(1/6) // + static constexpr double MY_TWOBYSIXTH = 1.12246204830937298142; // 2^(1/6) static constexpr double DEG2RAD = MY_PI / 180.0; // degree to radians static constexpr double RAD2DEG = 180.0 / MY_PI; // radians to degree } // namespace LAMMPS_NS::MathConst From 8b5897f28705394aac4180325eee6ce94ff77923 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 12 Mar 2026 15:16:49 -0400 Subject: [PATCH 079/139] make colname_auto() public instead of having friend class FixColvars --- src/thermo.h | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/thermo.h b/src/thermo.h index 8d896ca46b8..981aaf4be5a 100644 --- a/src/thermo.h +++ b/src/thermo.h @@ -23,7 +23,6 @@ namespace LAMMPS_NS { class Thermo : protected Pointers { friend class MinCG; // accesses compute_pe friend class DumpExtXYZ; // accesses compute_temp, compute_press, compute_pe - friend class FixColvars; // accesses colname_auto public: char *style; int normflag; // 0 if do not normalize by atoms, 1 if normalize @@ -43,6 +42,7 @@ class Thermo : protected Pointers { void footer(); void compute(int); int evaluate_keyword(const std::string &, double *); + void colname_auto(); // for accessing cached thermo and related data void lock_cache(); @@ -129,7 +129,6 @@ class Thermo : protected Pointers { void deallocate(); void parse_fields(const std::string &); - void colname_auto(); int add_compute(const char *, int); int add_fix(const char *); int add_variable(const char *); From 547a675e1c83af623a7cb1282fee8f5c7137b258 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 12 Mar 2026 15:19:21 -0400 Subject: [PATCH 080/139] whitespace --- src/thermo.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/thermo.h b/src/thermo.h index 981aaf4be5a..7f82a4f9b90 100644 --- a/src/thermo.h +++ b/src/thermo.h @@ -42,7 +42,7 @@ class Thermo : protected Pointers { void footer(); void compute(int); int evaluate_keyword(const std::string &, double *); - void colname_auto(); + void colname_auto(); // for accessing cached thermo and related data void lock_cache(); From d903b60b03b01f8286ac1abfb9d46fd411894a86 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 12 Mar 2026 15:38:33 -0400 Subject: [PATCH 081/139] cosmetic changes --- src/COLVARS/fix_colvars.cpp | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index da75bfc60cb..53a7e58b2a7 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -473,7 +473,7 @@ void FixColvars::setup(int vflag) ++nme; } } - // blocking receive to wait until it is our turn to send data + /* blocking receive to wait until it is our turn to send data */ MPI_Recv(&tmp, 0, MPI_INT, 0, 0, world, MPI_STATUS_IGNORE); MPI_Rsend(comm_buf, nme*size_one, MPI_BYTE, 0, 0, world); } @@ -511,7 +511,7 @@ void FixColvars::post_force(int /*vflag*/) const double xz = domain->xz; const double yz = domain->yz; const int nlocal = atom->nlocal; - // check and potentially grow local communication buffers + /* check and potentially grow local communication buffers */ int i,nmax_new,nme=0; for (i=0; i < num_coords; ++i) { const tagint k = atom->map(taglist[i]); @@ -546,7 +546,7 @@ void FixColvars::post_force(int /*vflag*/) } } } - // loop over procs to receive remote data + /* loop over procs to receive remote data */ for (i=1; i < comm->nprocs; ++i) { int maxbuf = nmax*size_one; MPI_Irecv(comm_buf, maxbuf, MPI_BYTE, i, 0, world, &request); @@ -565,7 +565,7 @@ void FixColvars::post_force(int /*vflag*/) } } } else { // me != 0 - // copy coordinate data into communication buffer + /* copy coordinate data into communication buffer */ nme = 0; for (i=0; imap(taglist[i]); @@ -586,7 +586,7 @@ void FixColvars::post_force(int /*vflag*/) ++nme; } } - // blocking receive to wait until it is our turn to send data + /* blocking receive to wait until it is our turn to send data */ MPI_Recv(&tmp, 0, MPI_INT, 0, 0, world, MPI_STATUS_IGNORE); MPI_Rsend(comm_buf, nme*size_one, MPI_BYTE, 0, 0, world); } @@ -633,7 +633,7 @@ void FixColvars::min_post_force(int vflag) /* ---------------------------------------------------------------------- */ void FixColvars::post_force_respa(int vflag, int ilevel, int /*iloop*/) { - // only process colvar forces on the outmost RESPA level + /* only process colvar forces on the outmost RESPA level */ if (ilevel == nlevels_respa-1) post_force(vflag); } @@ -644,7 +644,7 @@ void FixColvars::end_of_step() const tagint * const tag = atom->tag; double * const * const f = atom->f; const int nlocal = atom->nlocal; - // check and potentially grow local communication buffers + /* check and potentially grow local communication buffers */ int i,nmax_new,nme=0; for (i=0; i < num_coords; ++i) { const tagint k = atom->map(taglist[i]); @@ -674,7 +674,7 @@ void FixColvars::end_of_step() } } } - // loop over procs to receive remote data + /* loop over procs to receive remote data */ for (i=1; i < comm->nprocs; ++i) { int maxbuf = nmax*size_one; MPI_Irecv(comm_buf, maxbuf, MPI_BYTE, i, 0, world, &request); @@ -693,7 +693,7 @@ void FixColvars::end_of_step() } } } else { // me != 0 - // copy total force data into communication buffer + /* copy total force data into communication buffer */ nme = 0; for (i=0; imap(taglist[i]); @@ -705,7 +705,7 @@ void FixColvars::end_of_step() ++nme; } } - // blocking receive to wait until it is our turn to send data + /* blocking receive to wait until it is our turn to send data */ MPI_Recv(&tmp, 0, MPI_INT, 0, 0, world, MPI_STATUS_IGNORE); MPI_Rsend(comm_buf, nme*size_one, MPI_BYTE, 0, 0, world); } From a88fa287a20da6acc27fd89d207a681e6d76965a Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 12 Mar 2026 15:49:57 -0400 Subject: [PATCH 082/139] more cosmetic changrs --- src/COLVARS/fix_colvars.cpp | 38 ++++++++++++++++++++++++------------- 1 file changed, 25 insertions(+), 13 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 53a7e58b2a7..b05b26f7142 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -254,8 +254,10 @@ void FixColvars::set_thermostat_temperature() if (!tstat_fix) error->one(FLERR, "Could not find thermostat fix ID {}", tfix_name); int tmp = 0; auto *tt = reinterpret_cast(tstat_fix->extract("t_target", tmp)); - if (tt) t_target = *tt; - else error->one(FLERR, "Fix ID {} is not a thermostat fix", tfix_name); + if (tt) + t_target = *tt; + else + error->one(FLERR, "Fix ID {} is not a thermostat fix", tfix_name); } } } @@ -273,7 +275,9 @@ void FixColvars::init_taglist() if (proxy->modified_atom_list()) { new_taglist_size = num_coords; proxy->reset_modified_atom_list(); - } else new_taglist_size = -1; + } else { + new_taglist_size = -1; + } } // Broadcast number of colvar atoms; negative means no updates MPI_Bcast(&new_taglist_size, 1, MPI_INT, 0, world); @@ -420,8 +424,10 @@ void FixColvars::setup(int vflag) cd[i].y = x[k][1]; cd[i].z = x[k][2]; } - if (atom->rmass_flag) m[i] = atom->rmass[k]; - else m[i] = atom->mass[type[k]]; + if (atom->rmass_flag) + m[i] = atom->rmass[k]; + else + m[i] = atom->mass[type[k]]; if (atom->q_flag) q[i] = atom->q[k]; } } @@ -467,8 +473,10 @@ void FixColvars::setup(int vflag) comm_buf[nme].y = x[k][1]; comm_buf[nme].z = x[k][2]; } - if (atom->rmass_flag) comm_buf[nme].m = atom->rmass[k]; - else comm_buf[nme].m = atom->mass[type[k]]; + if (atom->rmass_flag) + comm_buf[nme].m = atom->rmass[k]; + else + comm_buf[nme].m = atom->mass[type[k]]; if (atom->q_flag) comm_buf[nme].q = atom->q[k]; ++nme; } @@ -480,9 +488,9 @@ void FixColvars::setup(int vflag) // run pre-run setup in colvarproxy if (me == 0) proxy->setup(); // initialize forces - if (utils::strmatch(update->integrate_style,"^verlet") || (update->whichflag == 2)) + if (utils::strmatch(update->integrate_style,"^verlet") || (update->whichflag == 2)) { post_force(vflag); - else { + } else { ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1); post_force_respa(vflag,nlevels_respa-1,0); ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); @@ -789,13 +797,15 @@ double FixColvars::compute_array(int m, int n) double value = 0.0; if (comm->me == 0) { const auto& variables = *proxy->colvars->variables(); - if (m >= variables.size()) + if (m >= variables.size()) { error->all(FLERR, Error::NOLASTLINE, "f_{}[{}][{}] out-of-bounds: {} collective variables available.", id, m+1, n+1, variables.size()); + } const auto& variable = variables[m]->value(); - if (n >= variable.size()) + if (n >= variable.size()) { error->all(FLERR, Error::NOLASTLINE, "f_{}[{}][{}] out-of-bounds: collective variable {} has size {}.", id, m+1, n+1, get_thermo_colname(m), variable.size()); + } value = variable[n]; } MPI_Bcast(&value, 1, MPI_DOUBLE, 0, world); @@ -809,8 +819,10 @@ std::string FixColvars::get_thermo_colname(int m) std::string name; if (comm->me == 0) { auto *variables = proxy->colvars->variables(); - if ( m < variables->size() ) name = fmt::format("f_{}:{}[{}]", id, (*variables)[m]->name, m+1); - else name = "none"; + if ( m < variables->size() ) + name = fmt::format("f_{}:{}[{}]", id, (*variables)[m]->name, m+1); + else + name = "none"; } int name_length = name.length(); MPI_Bcast(&name_length, 1, MPI_INT, 0, world); From c43fb38933e1ec9edb0a897f7d12ba1004241e4b Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 12 Mar 2026 16:08:08 -0400 Subject: [PATCH 083/139] update log files of example requested by @jrgissing --- ...++.1 => log.12Mar26.peptide-colvars.g++.1} | 435 +++++++++-------- ...++.4 => log.12Mar26.peptide-colvars.g++.4} | 459 ++++++++++-------- 2 files changed, 502 insertions(+), 392 deletions(-) rename examples/PACKAGES/colvars/{log.14Jul25.peptide-colvars.g++.1 => log.12Mar26.peptide-colvars.g++.1} (58%) rename examples/PACKAGES/colvars/{log.14Jul25.peptide-colvars.g++.4 => log.12Mar26.peptide-colvars.g++.4} (56%) diff --git a/examples/PACKAGES/colvars/log.14Jul25.peptide-colvars.g++.1 b/examples/PACKAGES/colvars/log.12Mar26.peptide-colvars.g++.1 similarity index 58% rename from examples/PACKAGES/colvars/log.14Jul25.peptide-colvars.g++.1 rename to examples/PACKAGES/colvars/log.12Mar26.peptide-colvars.g++.1 index 544683a0c88..b855d8a1ed3 100644 --- a/examples/PACKAGES/colvars/log.14Jul25.peptide-colvars.g++.1 +++ b/examples/PACKAGES/colvars/log.12Mar26.peptide-colvars.g++.1 @@ -1,18 +1,5 @@ -LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-739-g2644e7f6fa-modified) +LAMMPS (11 Feb 2026 - Development - patch_11Feb2026-296-ga88fa287a2-modified) using 1 OpenMP thread(s) per MPI task -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide Reading data file ... orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) 1 by 1 by 1 MPI processor grid @@ -46,83 +33,35 @@ Finding 1-2 1-3 1-4 neighbors ... 14 = max # of 1-4 neighbors 18 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.011 seconds - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 + read_data CPU = 0.009 seconds 84 atoms in group peptide -group one id 2 4 5 6 4 atoms in group one -group two id 80 82 83 84 4 atoms in group two -group ref id 37 1 atoms in group ref -group colvar union one two ref 9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -shell "rm -f out*.colvars.*" -fix 2 all colvars peptide.colvars ---------------------------------------------------------------------- -Initializing the collective variables module, version 2025-04-30. +Initializing the collective variables module, version 2025-08-27. Please cite Fiorin et al, Mol Phys 2013: https://doi.org/10.1080/00268976.2013.813594 as well as all other papers listed below for individual features used. Summary of compile-time features available in this build: - C++ language version: 201703 - - Multiple replicas: not available + - Multiple replicas: available, but not (yet) enabled - Lepton custom functions: available - Tcl interpreter: not available -Using LAMMPS interface, version "2025-03-31". -fix 2a ref setforce 0.0 0.0 0.0 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +Using LAMMPS interface, version "2025-05-12". Finding SHAKE clusters ... 19 = # of size 2 clusters 6 = # of size 3 clusters 3 = # of size 4 clusters 640 = # of frozen angles find clusters CPU = 0.000 seconds - -#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_2 -thermo 10 - - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb - G vector (1/distance) = 0.26872465 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.022820853 - estimated relative force accuracy = 6.872432e-05 - using double precision FFTW3 - 3d grid and FFT values/proc = 10648 3375 -Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 5 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/charmm/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard ---------------------------------------------------------------------- Reading new configuration from file "peptide.colvars": # units = "" [default] # smp = "cvcs" [default] +SMP parallelism will be applied to Colvars components. + - SMP parallelism: enabled (num. threads = 1) # colvarsTrajFrequency = 1 # colvarsRestartFrequency = 1000 # scriptedColvarForces = off [default] @@ -244,9 +183,9 @@ Collective variables initialized, 2 in total. # name = "h_pot" # colvars = { one, two } # stepZeroData = off [default] + # timeStepFactor = 1 [default] # outputEnergy = off [default] # outputFreq = 1000 [default] - # timeStepFactor = 1 [default] # writeTISamples = off [default] # writeTIPMF = off [default] # centers = { 10, 10 } @@ -262,12 +201,146 @@ Collective variables biases initialized, 1 in total. ---------------------------------------------------------------------- Collective variables module (re)initialized. ---------------------------------------------------------------------- +---------------------------------------------------------------------- +Reading new configuration: +# units = "" [default] +# smp = "cvcs" [default] +SMP parallelism will be applied to Colvars components. + - SMP parallelism: enabled (num. threads = 1) +# colvarsTrajFrequency = 1 [default] +# colvarsRestartFrequency = 1000 [default] +# scriptedColvarForces = off [default] +# scriptingAfterBiases = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "three" + Initializing a new "distanceVec" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 1 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "four" + Initializing a new "cartesian" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "atoms". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "atoms" defined with 2 atoms requested. + # useX = on [default] + # useY = on [default] + # useZ = on [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- +Collective variables initialized, 4 in total. +---------------------------------------------------------------------- +Collective variables biases initialized, 1 in total. +---------------------------------------------------------------------- +Collective variables module (re)initialized. +---------------------------------------------------------------------- +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision KISS FFT + 3d grid and FFT values/proc = 10648 3375 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 2 Current simulation parameters: initial step = 0, integration timestep = 2 Updating atomic parameters (masses, charges, etc). Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 15.035, total charge = -2.77556e-17. Re-initialized atom group for variable "one":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. Re-initialized atom group for variable "two":0/0. 4 atoms: total mass = 15.035, total charge = 0.16. Re-initialized atom group for variable "two":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +Re-initialized atom group for variable "three":0/0. 4 atoms: total mass = 15.035, total charge = 0.16. +Re-initialized atom group for variable "three":0/1. 1 atoms: total mass = 1.01, total charge = 0.417. +Re-initialized atom group for variable "four":0/0. 2 atoms: total mass = 13.019, total charge = -0.02. The final output state file will be "out.colvars.state". Synchronizing (emptying the buffer of) trajectory file "out.colvars.traj". SHAKE stats (type/ave/delta/count) on step 0 @@ -280,17 +353,17 @@ Bond: 14 0.96 0 1 Bond: 18 0.957206 4.37979e-05 1280 Angle: 31 104.519 0.00396029 640 Per MPI rank memory allocation (min/avg/max) = 19.03 | 19.03 | 19.03 Mbytes - Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 0 282.10052 -5237.458 -6372.3765 1134.9186 -6442.7679 16.557152 292.14604 - 10 305.06149 -5058.8971 -6286.1899 1227.2929 -6413.1019 58.8499 103.38345 - 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 - 30 314.22337 -4993.7011 -6257.8532 1264.152 -6421.9678 35.344144 10.563932 - 40 297.87492 -5020.8375 -6219.2181 1198.3806 -6389.8526 27.723134 3.8354514 - 50 304.0207 -5056.2575 -6279.3632 1223.1057 -6456.8213 55.459507 0.20678213 - 60 285.92576 -5104.046 -6254.354 1150.3079 -6435.5813 32.76723 0.69352954 - 70 277.83519 -5163.9756 -6281.7343 1117.7587 -6447.7031 39.627168 11.433604 - 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6368 31.611883 6.355418 - 90 278.15579 -5245.3825 -6364.431 1119.0485 -6499.8063 28.849773 0.36941575 + Step Temp TotEng PotEng KinEng E_pair E_bond f_2:energy f_2:one[1][1] f_2:two[2][1] f_2:three[3][1] f_2:three[3][2] f_2:three[3][3] f_2:four[4][1] f_2:four[4][2] f_2:four[4][3] f_2:four[4][4] f_2:four[4][5] f_2:four[4][6] + 0 282.10052 -5237.458 -6372.3765 1134.9186 -6442.7679 16.557152 292.14604 9.9349081 7.5836631 7.1190202 -6.8079888 1.359678 49.37792 56.51754 47.29492 50.41495 56.13038 47.3898 + 10 305.06149 -5058.8971 -6286.1899 1227.2929 -6413.1019 58.8499 103.38345 10.156809 8.5706366 6.3222145 -7.4429686 0.3765284 49.983341 56.910572 47.85253 50.78918 56.215207 48.170976 + 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 10.231795 9.1752182 6.1302793 -7.738601 -0.26762408 50.182875 56.817586 48.821609 50.919249 56.133768 49.295377 + 30 314.22337 -4993.7011 -6257.8532 1264.152 -6421.9678 35.344144 10.563932 10.121845 9.556793 6.0591636 -7.0236976 -1.2093197 50.244384 56.568069 49.528336 50.542803 55.686883 50.135603 + 40 297.87492 -5020.8375 -6219.2181 1198.3806 -6389.8526 27.723134 3.8354514 9.985662 9.7234074 6.3157034 -6.6887145 -1.7291266 50.070488 56.345592 50.084324 50.174955 55.539447 50.841612 + 50 304.0207 -5056.2575 -6279.3632 1223.1057 -6456.8213 55.459507 0.20678213 9.9884305 9.9367403 5.9581386 -7.275102 -1.7580565 50.179375 56.585035 50.114785 50.307955 56.096989 51.104519 + 60 285.92576 -5104.046 -6254.354 1150.3079 -6435.5813 32.76723 0.69352954 10.072164 9.9069251 6.0257705 -7.1963739 -1.7205727 50.116848 56.778831 49.916265 50.467724 56.848841 50.968018 + 70 277.83519 -5163.9756 -6281.7344 1117.7587 -6447.7031 39.627168 11.433604 10.135229 9.5413223 6.1354229 -7.4278185 -1.3760011 49.837911 56.646606 49.595245 50.622639 56.945099 50.322854 + 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.355418 10.074621 9.6513741 6.4022232 -7.6619517 -1.0045098 49.991232 56.644179 49.573092 50.69014 57.059472 50.330286 + 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941574 10.033333 9.9207709 5.8651395 -7.7191725 -1.2220489 50.226134 56.64655 49.598678 51.224632 56.626691 50.085406 SHAKE stats (type/ave/delta/count) on step 100 Bond: 4 1.11098 8.97155e-05 9 Bond: 6 0.996996 1.00568e-05 6 @@ -300,24 +373,24 @@ Bond: 12 1.08 7.2713e-06 9 Bond: 14 0.959996 0 1 Bond: 18 0.957198 3.36079e-05 1280 Angle: 31 104.52 0.0030599 640 - 100 260.10611 -5292.6885 -6339.1214 1046.4329 -6471.6733 25.362042 0.2198733 + 100 260.10611 -5292.6885 -6339.1214 1046.4329 -6471.6733 25.362042 0.2198733 10.013699 10.064883 5.3514858 -7.5801217 -1.0479466 50.567267 56.511236 49.474958 51.588471 56.078685 49.539477 Saving collective variables state to "out.colvars.state". -Loop time of 0.875226 on 1 procs for 100 steps with 2004 atoms +Loop time of 0.707444 on 1 procs for 100 steps with 2004 atoms -Performance: 19.743 ns/day, 1.216 hours/ns, 114.256 timesteps/s, 228.970 katom-step/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 24.426 ns/day, 0.983 hours/ns, 141.354 timesteps/s, 283.273 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.69729 | 0.69729 | 0.69729 | 0.0 | 79.67 -Bond | 0.001366 | 0.001366 | 0.001366 | 0.0 | 0.16 -Kspace | 0.041098 | 0.041098 | 0.041098 | 0.0 | 4.70 -Neigh | 0.12128 | 0.12128 | 0.12128 | 0.0 | 13.86 -Comm | 0.0033425 | 0.0033425 | 0.0033425 | 0.0 | 0.38 -Output | 0.00013746 | 0.00013746 | 0.00013746 | 0.0 | 0.02 -Modify | 0.010211 | 0.010211 | 0.010211 | 0.0 | 1.17 -Other | | 0.0005003 | | | 0.06 +Pair | 0.51874 | 0.51874 | 0.51874 | 0.0 | 73.33 +Bond | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.10 +Kspace | 0.046265 | 0.046265 | 0.046265 | 0.0 | 6.54 +Neigh | 0.13015 | 0.13015 | 0.13015 | 0.0 | 18.40 +Comm | 0.002999 | 0.002999 | 0.002999 | 0.0 | 0.42 +Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 +Modify | 0.008171 | 0.008171 | 0.008171 | 0.0 | 1.16 +Other | | 0.000276 | | | 0.04 Nlocal: 2004 ave 2004 max 2004 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -332,47 +405,11 @@ Ave special neighs/atom = 2.3403194 Neighbor list builds = 12 Dangerous builds = 2 -run 100 - CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - - Colvars module (Fiorin2013, plus other works listed for specific features) - - -% Colvars module: -% Colvars-LAMMPS interface: -% Harmonic colvar bias implementation: -% Optimal rotation via flexible fitting: -% distance colvar component: - -@article{Fiorin2013, - author = {Fiorin, Giacomo and Klein, Michael L.{} and H\'enin, J\'er\^ome}, - title = {Using collective variables to drive molecular dynamics simulations}, - journal = {Mol. Phys.}, - year = {2013}, - volume = {111}, - number = {22-23}, - pages = {3345--3362}, - publisher = {Taylor & Francis}, - doi = {10.1080/00268976.2013.813594}, - url = {https://doi.org/10.1080/00268976.2013.813594} -} - - -% LAMMPS engine: - -@article{Thompson2022, - title = {{LAMMPS} - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales}, - author = {Thompson, Aidan P. and Aktulga, H. Metin and Berger, Richard and Bolintineanu, Dan S. and Brown, W. Michael and Crozier, Paul S. and {in't Veld}, Pieter J. and Kohlmeyer, Axel and Moore, Stan G. and Nguyen, Trung Dac and Shan, Ray and Stevens, Mark J. and Tranchida, Julien and Trott, Christian and Plimpton, Steven J.}, - journal = {Comp. Phys. Comm.}, - volume = {271}, - pages = {108171}, - year = {2022}, - doi = {10.1016/j.cpc.2021.108171}, - url = {https://doi.org/10.1016/j.cpc.2021.108171} -} +The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE @@ -383,15 +420,22 @@ PPPM initialization ... stencil order = 5 estimated absolute RMS force accuracy = 0.022820853 estimated relative force accuracy = 6.872432e-05 - using double precision FFTW3 + using double precision KISS FFT 3d grid and FFT values/proc = 10648 3375 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Setting up Verlet run ... + Unit style : real + Current step : 100 + Time step : 2 Current simulation parameters: initial step = 100, integration timestep = 2 Updating atomic parameters (masses, charges, etc). Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 15.035, total charge = -2.77556e-17. Re-initialized atom group for variable "one":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. Re-initialized atom group for variable "two":0/0. 4 atoms: total mass = 15.035, total charge = 0.16. Re-initialized atom group for variable "two":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +Re-initialized atom group for variable "three":0/0. 4 atoms: total mass = 15.035, total charge = 0.16. +Re-initialized atom group for variable "three":0/1. 1 atoms: total mass = 1.01, total charge = 0.417. +Re-initialized atom group for variable "four":0/0. 2 atoms: total mass = 13.019, total charge = -0.02. SHAKE stats (type/ave/delta/count) on step 100 Bond: 4 1.11098 8.97155e-05 9 Bond: 6 0.996996 1.00568e-05 6 @@ -402,17 +446,17 @@ Bond: 14 0.959996 0 1 Bond: 18 0.957198 3.36079e-05 1280 Angle: 31 104.52 0.0030599 640 Per MPI rank memory allocation (min/avg/max) = 19.03 | 19.03 | 19.03 Mbytes - Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 100 260.10611 -5292.6885 -6339.1214 1046.4329 -6471.6733 25.362042 0.2198733 - 110 266.2644 -5341.199 -6412.4073 1071.2083 -6552.7551 33.573175 1.9229648 - 120 262.66604 -5386.2386 -6442.9704 1056.7317 -6587.5483 29.85959 2.7124806 - 130 252.83384 -5422.5401 -6439.7159 1017.1758 -6580.4705 25.979344 1.2031596 - 140 253.85112 -5452.1837 -6473.4522 1021.2684 -6609.4826 26.071655 0.3058554 - 150 261.31822 -5490.4725 -6541.7819 1051.3093 -6646.6077 16.258824 6.9051021 - 160 255.73534 -5521.5936 -6550.4424 1028.8488 -6658.1373 19.717409 12.339682 - 170 253.42529 -5540.0941 -6559.6494 1019.5553 -6656.6678 23.293801 10.290221 - 180 248.51158 -5550.3253 -6550.1122 999.78691 -6661.4233 26.200127 3.4336075 - 190 250.80868 -5555.2555 -6564.2839 1009.0284 -6666.1644 25.536352 3.3494322 + Step Temp TotEng PotEng KinEng E_pair E_bond f_2:energy f_2:one[1][1] f_2:two[2][1] f_2:three[3][1] f_2:three[3][2] f_2:three[3][3] f_2:four[4][1] f_2:four[4][2] f_2:four[4][3] f_2:four[4][4] f_2:four[4][5] f_2:four[4][6] + 100 260.10611 -5292.6885 -6339.1214 1046.4329 -6471.6733 25.362042 0.2198733 10.013699 10.064883 5.3514858 -7.5801217 -1.0479466 50.567267 56.511236 49.474958 51.588471 56.078685 49.539477 + 110 266.2644 -5341.199 -6412.4073 1071.2083 -6552.7551 33.573175 1.9229648 9.9802933 9.8048822 5.2411427 -7.0541765 -0.6414445 50.69293 56.029391 49.124934 51.713602 55.608173 49.247849 + 120 262.66604 -5386.2386 -6442.9703 1056.7317 -6587.5483 29.85959 2.7124806 10.044874 9.7714482 5.2901837 -6.9033068 -0.66394551 50.619972 56.097254 49.097325 51.00181 55.12382 49.472737 + 130 252.83384 -5422.54 -6439.7159 1017.1758 -6580.4705 25.979344 1.2031596 10.153531 9.9778325 5.3694197 -7.2857389 -0.75207416 50.554418 56.264786 49.284118 51.22059 55.735784 49.998744 + 140 253.85112 -5452.1836 -6473.4521 1021.2684 -6609.4826 26.071656 0.30585544 10.074586 9.9764612 5.6542784 -7.5832924 -0.71827367 50.281052 56.452554 49.337035 50.802988 56.263892 50.299452 + 150 261.31822 -5490.4725 -6541.7819 1051.3093 -6646.6077 16.258824 6.9051021 9.975999 9.629155 6.2130562 -7.4944183 -0.50237208 49.781972 56.491699 49.165521 49.991509 56.435952 50.255155 + 160 255.73533 -5521.5936 -6550.4424 1028.8488 -6658.1373 19.717409 12.339682 9.9591119 9.5049022 6.4531665 -7.9252463 -0.19069509 49.494624 56.556798 49.119664 49.676833 57.253786 49.965431 + 170 253.42528 -5540.0942 -6559.6494 1019.5552 -6656.6678 23.293801 10.290221 9.9789667 9.5468311 6.4376072 -7.8756038 -0.23499793 49.311339 56.77997 49.019156 49.035028 57.548601 49.772244 + 180 248.51158 -5550.3254 -6550.1123 999.78692 -6661.4234 26.200128 3.4336073 10.012725 9.7382554 6.586172 -7.6747836 -0.22562256 49.295602 57.056556 48.938019 49.059482 57.850613 49.678316 + 190 250.80868 -5555.2555 -6564.284 1009.0284 -6666.1644 25.536353 3.3494322 10.02722 9.7426137 6.7109746 -7.9839589 0.049867174 49.308913 57.060968 48.840976 49.207167 58.051165 49.334409 SHAKE stats (type/ave/delta/count) on step 200 Bond: 4 1.111 1.81263e-06 9 Bond: 6 0.997 7.7941e-07 6 @@ -422,24 +466,24 @@ Bond: 12 1.08 4.69031e-07 9 Bond: 14 0.960001 0 1 Bond: 18 0.957201 3.76468e-06 1280 Angle: 31 104.52 0.000411053 640 - 200 251.50491 -5557.4253 -6569.2547 1011.8294 -6674.0854 24.804919 7.1387625 + 200 251.50491 -5557.4253 -6569.2547 1011.8294 -6674.0854 24.804919 7.1387631 10.012773 9.6223598 6.6602049 -7.5178656 0.17196526 49.295987 56.936817 48.638254 49.227974 57.927877 49.135745 Saving collective variables state to "out.colvars.state". -Loop time of 0.837922 on 1 procs for 100 steps with 2004 atoms +Loop time of 0.665032 on 1 procs for 100 steps with 2004 atoms -Performance: 20.622 ns/day, 1.164 hours/ns, 119.343 timesteps/s, 239.163 katom-step/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 25.984 ns/day, 0.924 hours/ns, 150.369 timesteps/s, 301.339 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.70731 | 0.70731 | 0.70731 | 0.0 | 84.41 -Bond | 0.0013939 | 0.0013939 | 0.0013939 | 0.0 | 0.17 -Kspace | 0.041896 | 0.041896 | 0.041896 | 0.0 | 5.00 -Neigh | 0.073708 | 0.073708 | 0.073708 | 0.0 | 8.80 -Comm | 0.002979 | 0.002979 | 0.002979 | 0.0 | 0.36 -Output | 0.00016374 | 0.00016374 | 0.00016374 | 0.0 | 0.02 -Modify | 0.009977 | 0.009977 | 0.009977 | 0.0 | 1.19 -Other | | 0.0004913 | | | 0.06 +Pair | 0.52936 | 0.52936 | 0.52936 | 0.0 | 79.60 +Bond | 0.000709 | 0.000709 | 0.000709 | 0.0 | 0.11 +Kspace | 0.04661 | 0.04661 | 0.04661 | 0.0 | 7.01 +Neigh | 0.077371 | 0.077371 | 0.077371 | 0.0 | 11.63 +Comm | 0.002546 | 0.002546 | 0.002546 | 0.0 | 0.38 +Output | 0.000118 | 0.000118 | 0.000118 | 0.0 | 0.02 +Modify | 0.00804 | 0.00804 | 0.00804 | 0.0 | 1.21 +Other | | 0.000275 | | | 0.04 Nlocal: 2004 ave 2004 max 2004 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -453,22 +497,19 @@ Ave neighs/atom = 353.33483 Ave special neighs/atom = 2.3403194 Neighbor list builds = 7 Dangerous builds = 0 - -fix 2 all colvars peptide.colvars input out.colvars.state output out2 ---------------------------------------------------------------------- -Initializing the collective variables module, version 2025-04-30. +Initializing the collective variables module, version 2025-08-27. Please cite Fiorin et al, Mol Phys 2013: https://doi.org/10.1080/00268976.2013.813594 as well as all other papers listed below for individual features used. Summary of compile-time features available in this build: - C++ language version: 201703 - - Multiple replicas: not available + - Multiple replicas: available, but not (yet) enabled - Lepton custom functions: available - Tcl interpreter: not available -Using LAMMPS interface, version "2025-03-31". +Using LAMMPS interface, version "2025-05-12". Setting initial step number from MD engine: 200 - -run 100 +WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:1100) PPPM initialization ... using 12-bit tables for long-range coulomb G vector (1/distance) = 0.26872465 @@ -476,13 +517,19 @@ PPPM initialization ... stencil order = 5 estimated absolute RMS force accuracy = 0.022820853 estimated relative force accuracy = 6.872432e-05 - using double precision FFTW3 + using double precision KISS FFT 3d grid and FFT values/proc = 10648 3375 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Setting up Verlet run ... + Unit style : real + Current step : 200 + Time step : 2 Will read input state from file "out.colvars.state"---------------------------------------------------------------------- Reading new configuration from file "peptide.colvars": # units = "" [default] # smp = "cvcs" [default] +SMP parallelism will be applied to Colvars components. + - SMP parallelism: enabled (num. threads = 1) # colvarsTrajFrequency = 1 # colvarsRestartFrequency = 1000 # scriptedColvarForces = off [default] @@ -604,9 +651,9 @@ Collective variables initialized, 2 in total. # name = "h_pot" # colvars = { one, two } # stepZeroData = off [default] + # timeStepFactor = 1 [default] # outputEnergy = off [default] # outputFreq = 1000 [default] - # timeStepFactor = 1 [default] # writeTISamples = off [default] # writeTIPMF = off [default] # centers = { 10, 10 } @@ -645,44 +692,44 @@ Bond: 14 0.960001 0 1 Bond: 18 0.957201 3.76468e-06 1280 Angle: 31 104.52 0.000411053 640 Per MPI rank memory allocation (min/avg/max) = 19.03 | 19.03 | 19.03 Mbytes - Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 200 251.50491 -5557.4253 -6569.2547 1011.8294 -6674.0854 24.804919 7.1387625 - 210 253.15308 -5538.5652 -6557.0253 1018.4601 -6672.0536 37.676597 0.61220051 - 220 245.19642 -5522.5163 -6508.966 986.44973 -6628.188 36.657689 0.048643226 - 230 258.69807 -5495.731 -6536.4992 1040.7682 -6658.289 34.857874 0.22091688 - 240 260.79678 -5469.8717 -6519.0832 1049.2115 -6624.1856 31.576948 3.7574906 - 250 269.07478 -5438.3946 -6520.9093 1082.5147 -6616.4361 25.44764 8.6600558 - 260 266.011 -5397.3478 -6467.5366 1070.1888 -6580.2908 26.871876 8.3323545 - 270 272.81289 -5350.8824 -6448.4359 1097.5535 -6563.8224 23.114152 10.973141 - 280 279.42318 -5307.9786 -6432.126 1124.1474 -6557.3377 33.643935 8.5490101 - 290 286.8495 -5260.8412 -6414.8654 1154.0242 -6515.6708 28.574747 5.9100395 + Step Temp TotEng PotEng KinEng E_pair E_bond f_2:energy f_2:one[1][1] f_2:two[2][1] + 200 251.50491 -5557.4253 -6569.2547 1011.8294 -6674.0854 24.804919 7.1387631 10.012773 9.6223598 + 210 253.15307 -5538.565 -6557.0252 1018.4601 -6672.0535 37.676595 0.6122009 10.00674 9.8895528 + 220 245.19643 -5522.5163 -6508.966 986.44977 -6628.188 36.657689 0.048643208 9.9845109 9.9729269 + 230 258.69811 -5495.731 -6536.4994 1040.7684 -6658.2891 34.857874 0.22091685 9.9807905 9.9363656 + 240 260.79684 -5469.8725 -6519.0842 1049.2117 -6624.1866 31.576948 3.7574906 10.046324 9.7298076 + 250 269.07481 -5438.3944 -6520.9093 1082.5148 -6616.4361 25.447642 8.6600565 10.081739 9.5919315 + 260 266.01085 -5397.3476 -6467.5358 1070.1882 -6580.2901 26.87188 8.3323539 10.035501 9.5933223 + 270 272.81292 -5350.8807 -6448.4343 1097.5536 -6563.8208 23.114146 10.973144 10.071613 9.5370373 + 280 279.42302 -5307.9795 -6432.1263 1124.1467 -6557.3379 33.643929 8.5490145 10.059855 9.5908574 + 290 286.84962 -5260.8412 -6414.8659 1154.0247 -6515.6714 28.574744 5.91004 10.039198 9.6584384 SHAKE stats (type/ave/delta/count) on step 300 Bond: 4 1.111 1.79797e-05 9 -Bond: 6 0.997005 1.02517e-05 6 +Bond: 6 0.997005 1.02516e-05 6 Bond: 8 1.08 1.85102e-05 7 -Bond: 10 1.111 9.98838e-06 8 -Bond: 12 1.08 8.8411e-06 9 +Bond: 10 1.111 9.98836e-06 8 +Bond: 12 1.08 8.84111e-06 9 Bond: 14 0.960008 0 1 -Bond: 18 0.957203 1.84466e-05 1280 -Angle: 31 104.52 0.00168371 640 - 300 291.527 -5216.2851 -6389.1273 1172.8423 -6503.1206 27.889003 2.2482527 +Bond: 18 0.957203 1.84467e-05 1280 +Angle: 31 104.52 0.00168372 640 + 300 291.52708 -5216.2854 -6389.128 1172.8426 -6503.1213 27.889007 2.2482528 9.9531638 9.7931875 Saving collective variables state to "out2.colvars.state". -Loop time of 0.852557 on 1 procs for 100 steps with 2004 atoms +Loop time of 0.683558 on 1 procs for 100 steps with 2004 atoms -Performance: 20.268 ns/day, 1.184 hours/ns, 117.294 timesteps/s, 235.058 katom-step/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 25.279 ns/day, 0.949 hours/ns, 146.293 timesteps/s, 293.172 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.71436 | 0.71436 | 0.71436 | 0.0 | 83.79 -Bond | 0.0013938 | 0.0013938 | 0.0013938 | 0.0 | 0.16 -Kspace | 0.042703 | 0.042703 | 0.042703 | 0.0 | 5.01 -Neigh | 0.080418 | 0.080418 | 0.080418 | 0.0 | 9.43 -Comm | 0.0030098 | 0.0030098 | 0.0030098 | 0.0 | 0.35 -Output | 0.00011964 | 0.00011964 | 0.00011964 | 0.0 | 0.01 -Modify | 0.010058 | 0.010058 | 0.010058 | 0.0 | 1.18 -Other | | 0.0004936 | | | 0.06 +Pair | 0.53734 | 0.53734 | 0.53734 | 0.0 | 78.61 +Bond | 0.000702 | 0.000702 | 0.000702 | 0.0 | 0.10 +Kspace | 0.046629 | 0.046629 | 0.046629 | 0.0 | 6.82 +Neigh | 0.088304 | 0.088304 | 0.088304 | 0.0 | 12.92 +Comm | 0.002628 | 0.002628 | 0.002628 | 0.0 | 0.38 +Output | 7.6e-05 | 7.6e-05 | 7.6e-05 | 0.0 | 0.01 +Modify | 0.00759 | 0.00759 | 0.00759 | 0.0 | 1.11 +Other | | 0.000288 | | | 0.04 Nlocal: 2004 ave 2004 max 2004 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -697,4 +744,12 @@ Ave special neighs/atom = 2.3403194 Neighbor list builds = 8 Dangerous builds = 0 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- Colvars module (Fiorin2013, plus other works listed for specific features) +The log file lists these citations in BibTeX format. + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + Total wall time: 0:00:02 diff --git a/examples/PACKAGES/colvars/log.14Jul25.peptide-colvars.g++.4 b/examples/PACKAGES/colvars/log.12Mar26.peptide-colvars.g++.4 similarity index 56% rename from examples/PACKAGES/colvars/log.14Jul25.peptide-colvars.g++.4 rename to examples/PACKAGES/colvars/log.12Mar26.peptide-colvars.g++.4 index 03dd1c1b415..270bd2ad6b1 100644 --- a/examples/PACKAGES/colvars/log.14Jul25.peptide-colvars.g++.4 +++ b/examples/PACKAGES/colvars/log.12Mar26.peptide-colvars.g++.4 @@ -1,18 +1,5 @@ -LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-739-g2644e7f6fa-modified) +LAMMPS (11 Feb 2026 - Development - patch_11Feb2026-296-ga88fa287a2-modified) using 1 OpenMP thread(s) per MPI task -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide Reading data file ... orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) 1 by 2 by 2 MPI processor grid @@ -46,83 +33,35 @@ Finding 1-2 1-3 1-4 neighbors ... 14 = max # of 1-4 neighbors 18 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.010 seconds - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 + read_data CPU = 0.008 seconds 84 atoms in group peptide -group one id 2 4 5 6 4 atoms in group one -group two id 80 82 83 84 4 atoms in group two -group ref id 37 1 atoms in group ref -group colvar union one two ref 9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -shell "rm -f out*.colvars.*" -fix 2 all colvars peptide.colvars ---------------------------------------------------------------------- -Initializing the collective variables module, version 2025-04-30. +Initializing the collective variables module, version 2025-08-27. Please cite Fiorin et al, Mol Phys 2013: https://doi.org/10.1080/00268976.2013.813594 as well as all other papers listed below for individual features used. Summary of compile-time features available in this build: - C++ language version: 201703 - - Multiple replicas: not available + - Multiple replicas: available, but not (yet) enabled - Lepton custom functions: available - Tcl interpreter: not available -Using LAMMPS interface, version "2025-03-31". -fix 2a ref setforce 0.0 0.0 0.0 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +Using LAMMPS interface, version "2025-05-12". Finding SHAKE clusters ... 19 = # of size 2 clusters 6 = # of size 3 clusters 3 = # of size 4 clusters 640 = # of frozen angles find clusters CPU = 0.000 seconds - -#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_2 -thermo 10 - - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb - G vector (1/distance) = 0.26872465 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.022820853 - estimated relative force accuracy = 6.872432e-05 - using double precision FFTW3 - 3d grid and FFT values/proc = 4312 960 -Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 5 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/charmm/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard ---------------------------------------------------------------------- Reading new configuration from file "peptide.colvars": # units = "" [default] # smp = "cvcs" [default] +SMP parallelism will be applied to Colvars components. + - SMP parallelism: enabled (num. threads = 1) # colvarsTrajFrequency = 1 # colvarsRestartFrequency = 1000 # scriptedColvarForces = off [default] @@ -244,9 +183,9 @@ Collective variables initialized, 2 in total. # name = "h_pot" # colvars = { one, two } # stepZeroData = off [default] + # timeStepFactor = 1 [default] # outputEnergy = off [default] # outputFreq = 1000 [default] - # timeStepFactor = 1 [default] # writeTISamples = off [default] # writeTIPMF = off [default] # centers = { 10, 10 } @@ -262,12 +201,146 @@ Collective variables biases initialized, 1 in total. ---------------------------------------------------------------------- Collective variables module (re)initialized. ---------------------------------------------------------------------- +---------------------------------------------------------------------- +Reading new configuration: +# units = "" [default] +# smp = "cvcs" [default] +SMP parallelism will be applied to Colvars components. + - SMP parallelism: enabled (num. threads = 1) +# colvarsTrajFrequency = 1 [default] +# colvarsRestartFrequency = 1000 [default] +# scriptedColvarForces = off [default] +# scriptingAfterBiases = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "three" + Initializing a new "distanceVec" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 1 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "four" + Initializing a new "cartesian" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "atoms". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "atoms" defined with 2 atoms requested. + # useX = on [default] + # useY = on [default] + # useZ = on [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- +Collective variables initialized, 4 in total. +---------------------------------------------------------------------- +Collective variables biases initialized, 1 in total. +---------------------------------------------------------------------- +Collective variables module (re)initialized. +---------------------------------------------------------------------- +PPPM initialization ... + using 12-bit tables for long-range coulomb + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision KISS FFT + 3d grid and FFT values/proc = 4312 960 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 2 Current simulation parameters: initial step = 0, integration timestep = 2 Updating atomic parameters (masses, charges, etc). Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 15.035, total charge = -2.77556e-17. Re-initialized atom group for variable "one":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. Re-initialized atom group for variable "two":0/0. 4 atoms: total mass = 15.035, total charge = 0.16. Re-initialized atom group for variable "two":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +Re-initialized atom group for variable "three":0/0. 4 atoms: total mass = 15.035, total charge = 0.16. +Re-initialized atom group for variable "three":0/1. 1 atoms: total mass = 1.01, total charge = 0.417. +Re-initialized atom group for variable "four":0/0. 2 atoms: total mass = 13.019, total charge = -0.02. The final output state file will be "out.colvars.state". Synchronizing (emptying the buffer of) trajectory file "out.colvars.traj". SHAKE stats (type/ave/delta/count) on step 0 @@ -280,17 +353,17 @@ Bond: 14 0.96 0 1 Bond: 18 0.957206 4.37979e-05 1280 Angle: 31 104.519 0.00396029 640 Per MPI rank memory allocation (min/avg/max) = 16.02 | 16.22 | 16.41 Mbytes - Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 0 282.10052 -5237.458 -6372.3765 1134.9186 -6442.7679 16.557152 292.14604 - 10 305.06149 -5058.8971 -6286.1899 1227.2929 -6413.1019 58.8499 103.38345 - 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 - 30 314.22337 -4993.7011 -6257.8532 1264.152 -6421.9678 35.344144 10.563932 - 40 297.87492 -5020.8375 -6219.2181 1198.3806 -6389.8526 27.723134 3.8354514 - 50 304.0207 -5056.2575 -6279.3632 1223.1057 -6456.8213 55.459507 0.20678213 - 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5813 32.76723 0.69352954 - 70 277.83519 -5163.9756 -6281.7343 1117.7587 -6447.7031 39.627168 11.433604 - 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6368 31.611883 6.355418 - 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941574 + Step Temp TotEng PotEng KinEng E_pair E_bond f_2:energy f_2:one[1][1] f_2:two[2][1] f_2:three[3][1] f_2:three[3][2] f_2:three[3][3] f_2:four[4][1] f_2:four[4][2] f_2:four[4][3] f_2:four[4][4] f_2:four[4][5] f_2:four[4][6] + 0 282.10052 -5237.458 -6372.3765 1134.9186 -6442.7679 16.557152 292.14604 9.9349081 7.5836631 7.1190202 -6.8079888 1.359678 49.37792 56.51754 47.29492 50.41495 56.13038 47.3898 + 10 305.06149 -5058.8971 -6286.1899 1227.2929 -6413.1019 58.8499 103.38345 10.156809 8.5706366 6.3222145 -7.4429686 0.3765284 49.983341 56.910572 47.85253 50.78918 56.215207 48.170976 + 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 10.231795 9.1752182 6.1302793 -7.738601 -0.26762408 50.182875 56.817586 48.821609 50.919249 56.133768 49.295377 + 30 314.22337 -4993.7011 -6257.8532 1264.152 -6421.9678 35.344144 10.563932 10.121845 9.556793 6.0591636 -7.0236976 -1.2093197 50.244384 56.568069 49.528336 50.542803 55.686883 50.135603 + 40 297.87492 -5020.8375 -6219.2181 1198.3806 -6389.8526 27.723134 3.8354514 9.985662 9.7234074 6.3157034 -6.6887145 -1.7291266 50.070488 56.345592 50.084324 50.174955 55.539447 50.841612 + 50 304.0207 -5056.2575 -6279.3632 1223.1057 -6456.8213 55.459507 0.20678213 9.9884305 9.9367403 5.9581386 -7.275102 -1.7580565 50.179375 56.585035 50.114785 50.307955 56.096989 51.104519 + 60 285.92576 -5104.046 -6254.354 1150.3079 -6435.5813 32.76723 0.69352954 10.072164 9.9069251 6.0257705 -7.1963739 -1.7205727 50.116848 56.778831 49.916265 50.467724 56.848841 50.968018 + 70 277.83519 -5163.9756 -6281.7344 1117.7587 -6447.7031 39.627168 11.433604 10.135229 9.5413223 6.1354229 -7.4278185 -1.3760011 49.837911 56.646606 49.595245 50.622639 56.945099 50.322854 + 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.355418 10.074621 9.6513741 6.4022232 -7.6619517 -1.0045098 49.991232 56.644179 49.573092 50.69014 57.059472 50.330286 + 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941574 10.033333 9.9207709 5.8651395 -7.7191725 -1.2220489 50.226134 56.64655 49.598678 51.224632 56.626691 50.085406 SHAKE stats (type/ave/delta/count) on step 100 Bond: 4 1.11098 8.97155e-05 9 Bond: 6 0.996996 1.00568e-05 6 @@ -300,24 +373,24 @@ Bond: 12 1.08 7.2713e-06 9 Bond: 14 0.959996 0 1 Bond: 18 0.957198 3.36079e-05 1280 Angle: 31 104.52 0.0030599 640 - 100 260.10611 -5292.6885 -6339.1214 1046.4329 -6471.6733 25.362042 0.2198733 + 100 260.10612 -5292.6884 -6339.1213 1046.4329 -6471.6733 25.362042 0.2198733 10.013699 10.064883 5.3514858 -7.5801217 -1.0479466 50.567267 56.511236 49.474958 51.588471 56.078685 49.539477 Saving collective variables state to "out.colvars.state". -Loop time of 0.24563 on 4 procs for 100 steps with 2004 atoms +Loop time of 0.195328 on 4 procs for 100 steps with 2004 atoms -Performance: 70.350 ns/day, 0.341 hours/ns, 407.117 timesteps/s, 815.862 katom-step/s -98.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 88.467 ns/day, 0.271 hours/ns, 511.959 timesteps/s, 1.026 Matom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.17639 | 0.17936 | 0.18196 | 0.6 | 73.02 -Bond | 0.00026356 | 0.00053838 | 0.00085041 | 0.0 | 0.22 -Kspace | 0.017323 | 0.020224 | 0.022946 | 1.8 | 8.23 -Neigh | 0.03154 | 0.031549 | 0.031563 | 0.0 | 12.84 -Comm | 0.0062434 | 0.0063988 | 0.0065508 | 0.1 | 2.61 -Output | 0.00013807 | 0.00015287 | 0.00019238 | 0.0 | 0.06 -Modify | 0.0069932 | 0.0070082 | 0.007038 | 0.0 | 2.85 -Other | | 0.0004003 | | | 0.16 +Pair | 0.1294 | 0.13188 | 0.13428 | 0.6 | 67.51 +Bond | 7e-05 | 0.00019975 | 0.000353 | 0.0 | 0.10 +Kspace | 0.017645 | 0.019902 | 0.022224 | 1.4 | 10.19 +Neigh | 0.034096 | 0.03412 | 0.034139 | 0.0 | 17.47 +Comm | 0.00416 | 0.0042395 | 0.004302 | 0.1 | 2.17 +Output | 8.9e-05 | 0.00011 | 0.000165 | 0.0 | 0.06 +Modify | 0.00466 | 0.0046778 | 0.004703 | 0.0 | 2.39 +Other | | 0.000204 | | | 0.10 Nlocal: 501 ave 513 max 489 min Histogram: 1 0 0 0 1 1 0 0 0 1 @@ -332,47 +405,11 @@ Ave special neighs/atom = 2.3403194 Neighbor list builds = 12 Dangerous builds = 2 -run 100 - CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - - Colvars module (Fiorin2013, plus other works listed for specific features) - - -% Colvars module: -% Colvars-LAMMPS interface: -% Harmonic colvar bias implementation: -% Optimal rotation via flexible fitting: -% distance colvar component: - -@article{Fiorin2013, - author = {Fiorin, Giacomo and Klein, Michael L.{} and H\'enin, J\'er\^ome}, - title = {Using collective variables to drive molecular dynamics simulations}, - journal = {Mol. Phys.}, - year = {2013}, - volume = {111}, - number = {22-23}, - pages = {3345--3362}, - publisher = {Taylor & Francis}, - doi = {10.1080/00268976.2013.813594}, - url = {https://doi.org/10.1080/00268976.2013.813594} -} - - -% LAMMPS engine: - -@article{Thompson2022, - title = {{LAMMPS} - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales}, - author = {Thompson, Aidan P. and Aktulga, H. Metin and Berger, Richard and Bolintineanu, Dan S. and Brown, W. Michael and Crozier, Paul S. and {in't Veld}, Pieter J. and Kohlmeyer, Axel and Moore, Stan G. and Nguyen, Trung Dac and Shan, Ray and Stevens, Mark J. and Tranchida, Julien and Trott, Christian and Plimpton, Steven J.}, - journal = {Comp. Phys. Comm.}, - volume = {271}, - pages = {108171}, - year = {2022}, - doi = {10.1016/j.cpc.2021.108171}, - url = {https://doi.org/10.1016/j.cpc.2021.108171} -} +The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE @@ -383,15 +420,22 @@ PPPM initialization ... stencil order = 5 estimated absolute RMS force accuracy = 0.022820853 estimated relative force accuracy = 6.872432e-05 - using double precision FFTW3 + using double precision KISS FFT 3d grid and FFT values/proc = 4312 960 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Setting up Verlet run ... + Unit style : real + Current step : 100 + Time step : 2 Current simulation parameters: initial step = 100, integration timestep = 2 Updating atomic parameters (masses, charges, etc). Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 15.035, total charge = -2.77556e-17. Re-initialized atom group for variable "one":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. Re-initialized atom group for variable "two":0/0. 4 atoms: total mass = 15.035, total charge = 0.16. Re-initialized atom group for variable "two":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +Re-initialized atom group for variable "three":0/0. 4 atoms: total mass = 15.035, total charge = 0.16. +Re-initialized atom group for variable "three":0/1. 1 atoms: total mass = 1.01, total charge = 0.417. +Re-initialized atom group for variable "four":0/0. 2 atoms: total mass = 13.019, total charge = -0.02. SHAKE stats (type/ave/delta/count) on step 100 Bond: 4 1.11098 8.97155e-05 9 Bond: 6 0.996996 1.00568e-05 6 @@ -402,44 +446,44 @@ Bond: 14 0.959996 0 1 Bond: 18 0.957198 3.36079e-05 1280 Angle: 31 104.52 0.0030599 640 Per MPI rank memory allocation (min/avg/max) = 16.02 | 16.22 | 16.41 Mbytes - Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 100 260.10611 -5292.6885 -6339.1214 1046.4329 -6471.6733 25.362042 0.2198733 - 110 266.2644 -5341.1991 -6412.4074 1071.2083 -6552.7551 33.573175 1.9229648 - 120 262.66604 -5386.2387 -6442.9704 1056.7317 -6587.5483 29.85959 2.7124806 - 130 252.83384 -5422.5401 -6439.7159 1017.1758 -6580.4705 25.979344 1.2031596 - 140 253.85112 -5452.1837 -6473.4521 1021.2684 -6609.4826 26.071656 0.30585541 - 150 261.31822 -5490.4727 -6541.782 1051.3093 -6646.6078 16.258824 6.9051021 - 160 255.73533 -5521.5936 -6550.4424 1028.8488 -6658.1373 19.717409 12.339682 - 170 253.42528 -5540.0942 -6559.6494 1019.5553 -6656.6678 23.293802 10.290221 - 180 248.51158 -5550.3254 -6550.1124 999.78692 -6661.4234 26.200127 3.4336074 - 190 250.80868 -5555.2555 -6564.2839 1009.0284 -6666.1643 25.536352 3.3494322 + Step Temp TotEng PotEng KinEng E_pair E_bond f_2:energy f_2:one[1][1] f_2:two[2][1] f_2:three[3][1] f_2:three[3][2] f_2:three[3][3] f_2:four[4][1] f_2:four[4][2] f_2:four[4][3] f_2:four[4][4] f_2:four[4][5] f_2:four[4][6] + 100 260.10612 -5292.6884 -6339.1213 1046.4329 -6471.6733 25.362042 0.2198733 10.013699 10.064883 5.3514858 -7.5801217 -1.0479466 50.567267 56.511236 49.474958 51.588471 56.078685 49.539477 + 110 266.2644 -5341.199 -6412.4073 1071.2083 -6552.7551 33.573175 1.9229648 9.9802933 9.8048822 5.2411427 -7.0541765 -0.64144451 50.69293 56.029391 49.124934 51.713602 55.608173 49.247849 + 120 262.66604 -5386.2385 -6442.9702 1056.7317 -6587.5482 29.85959 2.7124806 10.044874 9.7714482 5.2901838 -6.9033068 -0.66394549 50.619972 56.097254 49.097325 51.00181 55.12382 49.472737 + 130 252.83386 -5422.54 -6439.7159 1017.1759 -6580.4706 25.979344 1.2031596 10.153531 9.9778325 5.3694197 -7.2857389 -0.75207418 50.554418 56.264786 49.284118 51.22059 55.735784 49.998744 + 140 253.85113 -5452.1837 -6473.4522 1021.2685 -6609.4826 26.071656 0.30585544 10.074586 9.9764612 5.6542784 -7.5832923 -0.71827372 50.281052 56.452554 49.337035 50.802988 56.263892 50.299452 + 150 261.31823 -5490.4726 -6541.7819 1051.3094 -6646.6078 16.258824 6.905102 9.975999 9.629155 6.2130564 -7.4944182 -0.50237205 49.781972 56.491699 49.165521 49.991509 56.435952 50.255155 + 160 255.73532 -5521.5935 -6550.4423 1028.8487 -6658.1372 19.717409 12.339682 9.9591119 9.5049022 6.4531668 -7.9252464 -0.19069497 49.494624 56.556798 49.119664 49.676833 57.253786 49.965431 + 170 253.42527 -5540.0942 -6559.6494 1019.5552 -6656.6678 23.293801 10.290221 9.9789667 9.5468311 6.437607 -7.875604 -0.23499814 49.311339 56.77997 49.019156 49.035028 57.548601 49.772245 + 180 248.51156 -5550.3254 -6550.1123 999.78685 -6661.4233 26.200128 3.4336075 10.012725 9.7382554 6.5861718 -7.6747838 -0.22562249 49.295602 57.056556 48.938019 49.059482 57.850613 49.678316 + 190 250.80867 -5555.2556 -6564.2839 1009.0283 -6666.1644 25.536353 3.3494324 10.02722 9.7426137 6.7109743 -7.9839586 0.049867149 49.308913 57.060968 48.840976 49.207167 58.051165 49.33441 SHAKE stats (type/ave/delta/count) on step 200 -Bond: 4 1.111 1.81263e-06 9 -Bond: 6 0.997 7.7941e-07 6 +Bond: 4 1.111 1.81262e-06 9 +Bond: 6 0.997 7.79408e-07 6 Bond: 8 1.08 1.08902e-06 7 -Bond: 10 1.111 2.96499e-07 8 -Bond: 12 1.08 4.69032e-07 9 +Bond: 10 1.111 2.96498e-07 8 +Bond: 12 1.08 4.6903e-07 9 Bond: 14 0.960001 0 1 -Bond: 18 0.957201 3.76468e-06 1280 +Bond: 18 0.957201 3.76465e-06 1280 Angle: 31 104.52 0.000411053 640 - 200 251.50491 -5557.4253 -6569.2547 1011.8294 -6674.0854 24.804919 7.1387624 + 200 251.50492 -5557.4253 -6569.2548 1011.8294 -6674.0855 24.804919 7.1387635 10.012773 9.6223598 6.660204 -7.5178654 0.17196497 49.295987 56.936817 48.638254 49.227974 57.927877 49.135745 Saving collective variables state to "out.colvars.state". -Loop time of 0.236712 on 4 procs for 100 steps with 2004 atoms +Loop time of 0.181263 on 4 procs for 100 steps with 2004 atoms -Performance: 73.000 ns/day, 0.329 hours/ns, 422.454 timesteps/s, 846.598 katom-step/s -99.3% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 95.331 ns/day, 0.252 hours/ns, 551.684 timesteps/s, 1.106 Matom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.1782 | 0.18262 | 0.18719 | 0.9 | 77.15 -Bond | 0.00029235 | 0.00054578 | 0.00086069 | 0.0 | 0.23 -Kspace | 0.016298 | 0.020588 | 0.024955 | 2.7 | 8.70 -Neigh | 0.019372 | 0.019399 | 0.01941 | 0.0 | 8.20 -Comm | 0.0058543 | 0.005969 | 0.0061606 | 0.1 | 2.52 -Output | 0.00013473 | 0.00015423 | 0.00020882 | 0.0 | 0.07 -Modify | 0.0069343 | 0.0069622 | 0.0069861 | 0.0 | 2.94 -Other | | 0.0004723 | | | 0.20 +Pair | 0.1304 | 0.13351 | 0.13724 | 0.8 | 73.66 +Bond | 7.2e-05 | 0.000195 | 0.000347 | 0.0 | 0.11 +Kspace | 0.01588 | 0.019418 | 0.022451 | 2.0 | 10.71 +Neigh | 0.01998 | 0.019982 | 0.019984 | 0.0 | 11.02 +Comm | 0.003437 | 0.0035762 | 0.003745 | 0.2 | 1.97 +Output | 8.3e-05 | 9.4e-05 | 0.000126 | 0.0 | 0.05 +Modify | 0.004227 | 0.004254 | 0.004289 | 0.0 | 2.35 +Other | | 0.0002343 | | | 0.13 Nlocal: 501 ave 513 max 481 min Histogram: 1 0 0 0 0 0 1 0 1 1 @@ -453,22 +497,19 @@ Ave neighs/atom = 353.33483 Ave special neighs/atom = 2.3403194 Neighbor list builds = 7 Dangerous builds = 0 - -fix 2 all colvars peptide.colvars input out.colvars.state output out2 ---------------------------------------------------------------------- -Initializing the collective variables module, version 2025-04-30. +Initializing the collective variables module, version 2025-08-27. Please cite Fiorin et al, Mol Phys 2013: https://doi.org/10.1080/00268976.2013.813594 as well as all other papers listed below for individual features used. Summary of compile-time features available in this build: - C++ language version: 201703 - - Multiple replicas: not available + - Multiple replicas: available, but not (yet) enabled - Lepton custom functions: available - Tcl interpreter: not available -Using LAMMPS interface, version "2025-03-31". +Using LAMMPS interface, version "2025-05-12". Setting initial step number from MD engine: 200 - -run 100 +WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:1100) PPPM initialization ... using 12-bit tables for long-range coulomb G vector (1/distance) = 0.26872465 @@ -476,13 +517,19 @@ PPPM initialization ... stencil order = 5 estimated absolute RMS force accuracy = 0.022820853 estimated relative force accuracy = 6.872432e-05 - using double precision FFTW3 + using double precision KISS FFT 3d grid and FFT values/proc = 4312 960 Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Setting up Verlet run ... + Unit style : real + Current step : 200 + Time step : 2 Will read input state from file "out.colvars.state"---------------------------------------------------------------------- Reading new configuration from file "peptide.colvars": # units = "" [default] # smp = "cvcs" [default] +SMP parallelism will be applied to Colvars components. + - SMP parallelism: enabled (num. threads = 1) # colvarsTrajFrequency = 1 # colvarsRestartFrequency = 1000 # scriptedColvarForces = off [default] @@ -604,9 +651,9 @@ Collective variables initialized, 2 in total. # name = "h_pot" # colvars = { one, two } # stepZeroData = off [default] + # timeStepFactor = 1 [default] # outputEnergy = off [default] # outputFreq = 1000 [default] - # timeStepFactor = 1 [default] # writeTISamples = off [default] # writeTIPMF = off [default] # centers = { 10, 10 } @@ -636,65 +683,73 @@ Loading state from text file "out.colvars.state". ---------------------------------------------------------------------- The final output state file will be "out2.colvars.state". SHAKE stats (type/ave/delta/count) on step 200 -Bond: 4 1.111 1.81263e-06 9 -Bond: 6 0.997 7.7941e-07 6 +Bond: 4 1.111 1.81262e-06 9 +Bond: 6 0.997 7.79408e-07 6 Bond: 8 1.08 1.08902e-06 7 -Bond: 10 1.111 2.96499e-07 8 -Bond: 12 1.08 4.69032e-07 9 +Bond: 10 1.111 2.96498e-07 8 +Bond: 12 1.08 4.6903e-07 9 Bond: 14 0.960001 0 1 -Bond: 18 0.957201 3.76468e-06 1280 +Bond: 18 0.957201 3.76465e-06 1280 Angle: 31 104.52 0.000411053 640 Per MPI rank memory allocation (min/avg/max) = 16.02 | 16.22 | 16.41 Mbytes - Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 200 251.50491 -5557.4253 -6569.2547 1011.8294 -6674.0854 24.804919 7.1387624 - 210 253.15307 -5538.5651 -6557.0252 1018.4601 -6672.0536 37.676596 0.61220059 - 220 245.19643 -5522.5163 -6508.966 986.44974 -6628.188 36.657689 0.04864322 - 230 258.69807 -5495.7311 -6536.4993 1040.7682 -6658.2891 34.857873 0.22091679 - 240 260.7968 -5469.8717 -6519.0833 1049.2116 -6624.1857 31.576948 3.7574901 - 250 269.07479 -5438.3944 -6520.9092 1082.5148 -6616.436 25.447641 8.6600555 - 260 266.01096 -5397.3476 -6467.5363 1070.1887 -6580.2906 26.871878 8.3323539 - 270 272.81291 -5350.8806 -6448.4342 1097.5536 -6563.8207 23.114152 10.973142 - 280 279.42319 -5307.9786 -6432.126 1124.1474 -6557.3376 33.643934 8.5490106 - 290 286.84955 -5260.841 -6414.8655 1154.0244 -6515.6709 28.574748 5.9100391 + Step Temp TotEng PotEng KinEng E_pair E_bond f_2:energy f_2:one[1][1] f_2:two[2][1] + 200 251.50492 -5557.4253 -6569.2548 1011.8294 -6674.0855 24.804919 7.1387635 10.012773 9.6223598 + 210 253.15304 -5538.5651 -6557.0251 1018.46 -6672.0534 37.676595 0.61220129 10.00674 9.8895527 + 220 245.1964 -5522.5164 -6508.966 986.44965 -6628.188 36.65769 0.048643263 9.9845109 9.9729269 + 230 258.69824 -5495.731 -6536.4999 1040.7689 -6658.2897 34.857876 0.22091694 9.9807905 9.9363656 + 240 260.79686 -5469.8726 -6519.0844 1049.2118 -6624.1868 31.576947 3.757491 10.046324 9.7298076 + 250 269.07488 -5438.3946 -6520.9098 1082.5152 -6616.4366 25.44764 8.6600575 10.081739 9.5919314 + 260 266.0109 -5397.3478 -6467.5363 1070.1885 -6580.2905 26.871886 8.3323546 10.035501 9.5933223 + 270 272.81282 -5350.8808 -6448.4341 1097.5533 -6563.8205 23.114142 10.973147 10.071613 9.5370372 + 280 279.42301 -5307.979 -6432.1257 1124.1467 -6557.3373 33.643921 8.5490183 10.059855 9.5908573 + 290 286.84979 -5260.8387 -6414.8641 1154.0254 -6515.6695 28.574741 5.91004 10.039198 9.6584384 SHAKE stats (type/ave/delta/count) on step 300 Bond: 4 1.111 1.79797e-05 9 -Bond: 6 0.997005 1.02517e-05 6 +Bond: 6 0.997005 1.02516e-05 6 Bond: 8 1.08 1.85102e-05 7 -Bond: 10 1.111 9.98838e-06 8 -Bond: 12 1.08 8.8411e-06 9 +Bond: 10 1.111 9.98835e-06 8 +Bond: 12 1.08 8.84109e-06 9 Bond: 14 0.960008 0 1 -Bond: 18 0.957203 1.84467e-05 1280 +Bond: 18 0.957203 1.84464e-05 1280 Angle: 31 104.52 0.00168371 640 - 300 291.52702 -5216.285 -6389.1274 1172.8423 -6503.1206 27.889001 2.2482531 + 300 291.52753 -5216.2863 -6389.1307 1172.8444 -6503.124 27.889021 2.2482534 9.9531638 9.7931874 Saving collective variables state to "out2.colvars.state". -Loop time of 0.239463 on 4 procs for 100 steps with 2004 atoms +Loop time of 0.188576 on 4 procs for 100 steps with 2004 atoms -Performance: 72.162 ns/day, 0.333 hours/ns, 417.601 timesteps/s, 836.873 katom-step/s -99.6% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 91.634 ns/day, 0.262 hours/ns, 530.290 timesteps/s, 1.063 Matom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.17662 | 0.18331 | 0.18871 | 1.1 | 76.55 -Bond | 0.00028142 | 0.00048863 | 0.0008147 | 0.0 | 0.20 -Kspace | 0.015807 | 0.02151 | 0.028075 | 3.3 | 8.98 -Neigh | 0.021628 | 0.021633 | 0.021638 | 0.0 | 9.03 -Comm | 0.0053721 | 0.0055529 | 0.0058832 | 0.3 | 2.32 -Output | 0.00012064 | 0.00013094 | 0.00016114 | 0.0 | 0.05 -Modify | 0.0063947 | 0.0064172 | 0.0064303 | 0.0 | 2.68 -Other | | 0.0004205 | | | 0.18 +Pair | 0.13192 | 0.13671 | 0.14006 | 0.9 | 72.50 +Bond | 6.8e-05 | 0.00019775 | 0.000349 | 0.0 | 0.10 +Kspace | 0.016791 | 0.019927 | 0.02458 | 2.3 | 10.57 +Neigh | 0.023608 | 0.02362 | 0.023628 | 0.0 | 12.53 +Comm | 0.003635 | 0.003797 | 0.004069 | 0.3 | 2.01 +Output | 7e-05 | 7.975e-05 | 0.000108 | 0.0 | 0.04 +Modify | 0.003982 | 0.0039965 | 0.004014 | 0.0 | 2.12 +Other | | 0.0002435 | | | 0.13 Nlocal: 501 ave 513 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 3 Nghost: 6612.75 ave 6681 max 6561 min Histogram: 1 1 0 0 0 1 0 0 0 1 -Neighs: 177038 ave 180136 max 170219 min +Neighs: 177038 ave 180136 max 170218 min Histogram: 1 0 0 0 0 0 0 1 0 2 -Total # of neighbors = 708152 -Ave neighs/atom = 353.36926 +Total # of neighbors = 708151 +Ave neighs/atom = 353.36876 Ave special neighs/atom = 2.3403194 Neighbor list builds = 8 Dangerous builds = 0 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- Colvars module (Fiorin2013, plus other works listed for specific features) +The log file lists these citations in BibTeX format. + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + Total wall time: 0:00:00 From dc7b1fae3641f9c630c21eea072d4e518517ef1d Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 13 Mar 2026 18:40:10 -0400 Subject: [PATCH 084/139] remove links from rst to avoid link rot --- doc/src/fix_colvars.rst | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index a846e145706..d0a5456d5f1 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -177,23 +177,23 @@ This fix accesses a global array of the current values of each collective variab Almost all collective variables are scalars: -* distances (`distance, distanceZ, distanceXY, distanceInv `_) +* distances (``distance``, ``distanceZ``, ``distanceXY``, ``distanceInv``) -* angles (`angle, dipoleAngle, dihedral, polarTheta, polarPhi `_) +* angles (``angle``, ``dipoleAngle``, ``dihedral``, ``polarTheta``, ``polarPhi``) -* contacts (`coordNum, selfCoordNum, hBond `_) +* contacts (``coordNum``, ``selfCoordNum``, ``hBond``) -* `collective metrics `_, `rotations `_, `protein structure descriptors `_, `geometric path `_, `arithmetic path `_, ... +* collective metrics, rotations, protein structure descriptors, geometric path, arithmetic path, ... with the exception of: -* 3-dimensional vector (`distanceVec `_ and `distanceDir `_) +* 3-dimensional vector (``distanceVec`` and ``distanceDir``) -* 4-dimensional unit quaternion (`orientation `_) +* 4-dimensional unit quaternion (``orientation``) -* flat vector of :math:`N \!\times\! 3` coordinates (`cartesian `_) +* flat vector of :math:`N \!\times\! 3` coordinates (``cartesian``) -* flat vector of :math:`N_1 \!\times\! N_2` distances (`distancePairs `_) +* flat vector of :math:`N_1 \!\times\! N_2` distances (``distancePairs``) This fix also supports automatically generated thermo column names when using :doc:`thermo_modify colname auto `. The thermo column names From ff015a460aaad96d82fe1d1936ed7f43ae82100f Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 14 Mar 2026 11:10:16 -0400 Subject: [PATCH 085/139] add nullptr guards --- src/thermo.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/thermo.cpp b/src/thermo.cpp index dd9ef762494..f6d1e711420 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -1218,7 +1218,7 @@ void Thermo::colname_auto() ArgInfo argi(word); if (argi.get_type() == ArgInfo::COMPUTE) { auto *icompute = modify->get_compute_by_id(argi.get_name()); - if (icompute->thermo_modify_colname) { + if (icompute != nullptr && icompute->thermo_modify_colname) { keyword_user[ifield] = icompute->get_thermo_colname(argindex1[ifield]-1); if ( argi.get_dim() == 2 ) keyword_user[ifield] += fmt::format("[{}]", argindex2[ifield]); @@ -1226,7 +1226,7 @@ void Thermo::colname_auto() } if (argi.get_type() == ArgInfo::FIX) { auto *ifix = modify->get_fix_by_id(argi.get_name()); - if (ifix->thermo_modify_colname) { + if (ifix != nullptr && ifix->thermo_modify_colname) { keyword_user[ifield] = ifix->get_thermo_colname(argindex1[ifield]-1); if ( argi.get_dim() == 2 ) keyword_user[ifield] += fmt::format("[{}]", argindex2[ifield]); From daff834366fe747e5db84a983f9330ded09fcdae Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 14 Mar 2026 15:41:21 -0400 Subject: [PATCH 086/139] fix order of execution for colname_auto() during header instead of command parse --- src/thermo.cpp | 4 +++- src/thermo.h | 2 +- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/src/thermo.cpp b/src/thermo.cpp index f6d1e711420..47bf90fa53e 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -117,6 +117,7 @@ Thermo::Thermo(LAMMPS *_lmp, int narg, char **arg) : lostflag = lostbond = Thermo::ERROR; lostbefore = warnbefore = 0; flushflag = 0; + colnameautoflag = 0; triclinic_general = 0; firststep = 0; ntimestep = -1; @@ -364,6 +365,7 @@ void Thermo::init() void Thermo::header() { if (lineflag == MULTILINE) return; + if (colnameautoflag) colname_auto(); std::string hdr; if (lineflag == YAMLLINE) hdr = "---\nkeywords: ["; @@ -695,7 +697,7 @@ void Thermo::modify_params(int narg, char **arg) for (auto &item : keyword_user) item.clear(); iarg += 2; } else if (strcmp(arg[iarg + 1], "auto") == 0) { - colname_auto(); + colnameautoflag = 1; iarg += 2; } else { if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "thermo_modify colname", error); diff --git a/src/thermo.h b/src/thermo.h index 7f82a4f9b90..39cfbd114b1 100644 --- a/src/thermo.h +++ b/src/thermo.h @@ -78,7 +78,7 @@ class Thermo : protected Pointers { int firststep; int lostbefore, warnbefore; - int flushflag, lineflag; + int flushflag, lineflag, colnameautoflag; double last_tpcpu, last_spcpu; double last_time, last_cpu1, last_cpu2; From a8ac66eb9e1afc49f91b22bdd1e4218eb8dc4760 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 14 Mar 2026 15:44:40 -0400 Subject: [PATCH 087/139] make colname_auto() private again (MCAPA !) --- src/COLVARS/fix_colvars.cpp | 1 - src/thermo.h | 2 +- 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index b05b26f7142..49297c5045b 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -789,7 +789,6 @@ void FixColvars::setup_colvars() size_array_rows = sizes_array[0]; size_array_cols = sizes_array[1]; } - output->thermo->colname_auto(); } double FixColvars::compute_array(int m, int n) diff --git a/src/thermo.h b/src/thermo.h index 39cfbd114b1..3694ac80f8e 100644 --- a/src/thermo.h +++ b/src/thermo.h @@ -42,7 +42,6 @@ class Thermo : protected Pointers { void footer(); void compute(int); int evaluate_keyword(const std::string &, double *); - void colname_auto(); // for accessing cached thermo and related data void lock_cache(); @@ -129,6 +128,7 @@ class Thermo : protected Pointers { void deallocate(); void parse_fields(const std::string &); + void colname_auto(); int add_compute(const char *, int); int add_fix(const char *); int add_variable(const char *); From e3f2b148874825a76887adb5666af4cdfcde4d04 Mon Sep 17 00:00:00 2001 From: alphataubio <145145864+alphataubio@users.noreply.github.com> Date: Tue, 17 Mar 2026 20:33:38 -0400 Subject: [PATCH 088/139] Update src/thermo.cpp Co-authored-by: Axel Kohlmeyer --- src/thermo.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/thermo.cpp b/src/thermo.cpp index 47bf90fa53e..fa229fa0387 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -1230,7 +1230,7 @@ void Thermo::colname_auto() auto *ifix = modify->get_fix_by_id(argi.get_name()); if (ifix != nullptr && ifix->thermo_modify_colname) { keyword_user[ifield] = ifix->get_thermo_colname(argindex1[ifield]-1); - if ( argi.get_dim() == 2 ) + if (argi.get_dim() == 2) keyword_user[ifield] += fmt::format("[{}]", argindex2[ifield]); } } From 4cfffc50f2b8a33db1f94495d63a0604472365cb Mon Sep 17 00:00:00 2001 From: alphataubio <145145864+alphataubio@users.noreply.github.com> Date: Tue, 17 Mar 2026 20:36:19 -0400 Subject: [PATCH 089/139] Update src/COLVARS/fix_colvars.cpp Co-authored-by: Axel Kohlmeyer --- src/COLVARS/fix_colvars.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 49297c5045b..fb9693b2639 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -179,7 +179,7 @@ int FixColvars::parse_fix_arguments(int narg, char **arg, bool fix_constructor) // Valid LAMMPS fix keyword: raise error if it has no argument if (iarg + 1 == narg) { if (fix_constructor) - error->all(FLERR, ("Missing argument to keyword \""+std::string(arg[iarg]) +"\"")); + error->all(FLERR, "Missing argument to keyword {}", arg[iarg]); else return 0; // Error code consistent with Fix::modify_param() } From 6ca56aada0cdc11cf90cb16020aaaf360ab25dce Mon Sep 17 00:00:00 2001 From: alphataubio <145145864+alphataubio@users.noreply.github.com> Date: Tue, 17 Mar 2026 20:37:25 -0400 Subject: [PATCH 090/139] Update src/thermo.cpp Co-authored-by: Axel Kohlmeyer --- src/thermo.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/thermo.cpp b/src/thermo.cpp index fa229fa0387..57066b83e7d 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -1222,7 +1222,7 @@ void Thermo::colname_auto() auto *icompute = modify->get_compute_by_id(argi.get_name()); if (icompute != nullptr && icompute->thermo_modify_colname) { keyword_user[ifield] = icompute->get_thermo_colname(argindex1[ifield]-1); - if ( argi.get_dim() == 2 ) + if (argi.get_dim() == 2) keyword_user[ifield] += fmt::format("[{}]", argindex2[ifield]); } } From 93e1653f7fb35bb4e83cca7fe79011ed1e8f85ee Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 21 Mar 2026 09:45:46 -0400 Subject: [PATCH 091/139] Revert "Update src/thermo.cpp" This reverts commit 6ca56aada0cdc11cf90cb16020aaaf360ab25dce. --- src/thermo.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/thermo.cpp b/src/thermo.cpp index 57066b83e7d..fa229fa0387 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -1222,7 +1222,7 @@ void Thermo::colname_auto() auto *icompute = modify->get_compute_by_id(argi.get_name()); if (icompute != nullptr && icompute->thermo_modify_colname) { keyword_user[ifield] = icompute->get_thermo_colname(argindex1[ifield]-1); - if (argi.get_dim() == 2) + if ( argi.get_dim() == 2 ) keyword_user[ifield] += fmt::format("[{}]", argindex2[ifield]); } } From aefb0a282509b0e8757b874158c148c5d4f0e940 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 21 Mar 2026 09:45:52 -0400 Subject: [PATCH 092/139] Revert "Update src/thermo.cpp" This reverts commit e3f2b148874825a76887adb5666af4cdfcde4d04. --- src/thermo.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/thermo.cpp b/src/thermo.cpp index fa229fa0387..47bf90fa53e 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -1230,7 +1230,7 @@ void Thermo::colname_auto() auto *ifix = modify->get_fix_by_id(argi.get_name()); if (ifix != nullptr && ifix->thermo_modify_colname) { keyword_user[ifield] = ifix->get_thermo_colname(argindex1[ifield]-1); - if (argi.get_dim() == 2) + if ( argi.get_dim() == 2 ) keyword_user[ifield] += fmt::format("[{}]", argindex2[ifield]); } } From 95c442f58072ce9c18c34b576c6c7e1180719bfb Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 21 Mar 2026 09:46:06 -0400 Subject: [PATCH 093/139] Revert "make colname_auto() private again (MCAPA !)" This reverts commit a8ac66eb9e1afc49f91b22bdd1e4218eb8dc4760. --- src/COLVARS/fix_colvars.cpp | 1 + src/thermo.h | 2 +- 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index fb9693b2639..d7d716ef27d 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -789,6 +789,7 @@ void FixColvars::setup_colvars() size_array_rows = sizes_array[0]; size_array_cols = sizes_array[1]; } + output->thermo->colname_auto(); } double FixColvars::compute_array(int m, int n) diff --git a/src/thermo.h b/src/thermo.h index 3694ac80f8e..39cfbd114b1 100644 --- a/src/thermo.h +++ b/src/thermo.h @@ -42,6 +42,7 @@ class Thermo : protected Pointers { void footer(); void compute(int); int evaluate_keyword(const std::string &, double *); + void colname_auto(); // for accessing cached thermo and related data void lock_cache(); @@ -128,7 +129,6 @@ class Thermo : protected Pointers { void deallocate(); void parse_fields(const std::string &); - void colname_auto(); int add_compute(const char *, int); int add_fix(const char *); int add_variable(const char *); From 515bdbfbd11aa91c26b7b5a8e1ea4c62d4327e10 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 21 Mar 2026 09:46:13 -0400 Subject: [PATCH 094/139] Revert "fix order of execution for colname_auto() during header instead of command parse" This reverts commit daff834366fe747e5db84a983f9330ded09fcdae. --- src/thermo.cpp | 4 +--- src/thermo.h | 2 +- 2 files changed, 2 insertions(+), 4 deletions(-) diff --git a/src/thermo.cpp b/src/thermo.cpp index 47bf90fa53e..f6d1e711420 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -117,7 +117,6 @@ Thermo::Thermo(LAMMPS *_lmp, int narg, char **arg) : lostflag = lostbond = Thermo::ERROR; lostbefore = warnbefore = 0; flushflag = 0; - colnameautoflag = 0; triclinic_general = 0; firststep = 0; ntimestep = -1; @@ -365,7 +364,6 @@ void Thermo::init() void Thermo::header() { if (lineflag == MULTILINE) return; - if (colnameautoflag) colname_auto(); std::string hdr; if (lineflag == YAMLLINE) hdr = "---\nkeywords: ["; @@ -697,7 +695,7 @@ void Thermo::modify_params(int narg, char **arg) for (auto &item : keyword_user) item.clear(); iarg += 2; } else if (strcmp(arg[iarg + 1], "auto") == 0) { - colnameautoflag = 1; + colname_auto(); iarg += 2; } else { if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "thermo_modify colname", error); diff --git a/src/thermo.h b/src/thermo.h index 39cfbd114b1..7f82a4f9b90 100644 --- a/src/thermo.h +++ b/src/thermo.h @@ -78,7 +78,7 @@ class Thermo : protected Pointers { int firststep; int lostbefore, warnbefore; - int flushflag, lineflag, colnameautoflag; + int flushflag, lineflag; double last_tpcpu, last_spcpu; double last_time, last_cpu1, last_cpu2; From 62e8fb00c9299b7154a621aa4a71e3ddcd574126 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 21 Mar 2026 09:46:17 -0400 Subject: [PATCH 095/139] Revert "add nullptr guards" This reverts commit ff015a460aaad96d82fe1d1936ed7f43ae82100f. --- src/thermo.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/thermo.cpp b/src/thermo.cpp index f6d1e711420..dd9ef762494 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -1218,7 +1218,7 @@ void Thermo::colname_auto() ArgInfo argi(word); if (argi.get_type() == ArgInfo::COMPUTE) { auto *icompute = modify->get_compute_by_id(argi.get_name()); - if (icompute != nullptr && icompute->thermo_modify_colname) { + if (icompute->thermo_modify_colname) { keyword_user[ifield] = icompute->get_thermo_colname(argindex1[ifield]-1); if ( argi.get_dim() == 2 ) keyword_user[ifield] += fmt::format("[{}]", argindex2[ifield]); @@ -1226,7 +1226,7 @@ void Thermo::colname_auto() } if (argi.get_type() == ArgInfo::FIX) { auto *ifix = modify->get_fix_by_id(argi.get_name()); - if (ifix != nullptr && ifix->thermo_modify_colname) { + if (ifix->thermo_modify_colname) { keyword_user[ifield] = ifix->get_thermo_colname(argindex1[ifield]-1); if ( argi.get_dim() == 2 ) keyword_user[ifield] += fmt::format("[{}]", argindex2[ifield]); From 6b3c13d2a919ac00fc91293f27f39875c4cc0da4 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 21 Mar 2026 15:48:03 -0400 Subject: [PATCH 096/139] revert all changes to thermo --- src/thermo.cpp | 10 ++-------- src/thermo.h | 2 +- 2 files changed, 3 insertions(+), 9 deletions(-) diff --git a/src/thermo.cpp b/src/thermo.cpp index dd9ef762494..3e9ff646818 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -1218,19 +1218,13 @@ void Thermo::colname_auto() ArgInfo argi(word); if (argi.get_type() == ArgInfo::COMPUTE) { auto *icompute = modify->get_compute_by_id(argi.get_name()); - if (icompute->thermo_modify_colname) { + if (icompute->thermo_modify_colname) keyword_user[ifield] = icompute->get_thermo_colname(argindex1[ifield]-1); - if ( argi.get_dim() == 2 ) - keyword_user[ifield] += fmt::format("[{}]", argindex2[ifield]); - } } if (argi.get_type() == ArgInfo::FIX) { auto *ifix = modify->get_fix_by_id(argi.get_name()); - if (ifix->thermo_modify_colname) { + if (ifix->thermo_modify_colname) keyword_user[ifield] = ifix->get_thermo_colname(argindex1[ifield]-1); - if ( argi.get_dim() == 2 ) - keyword_user[ifield] += fmt::format("[{}]", argindex2[ifield]); - } } } } diff --git a/src/thermo.h b/src/thermo.h index 7f82a4f9b90..e2ef7de2669 100644 --- a/src/thermo.h +++ b/src/thermo.h @@ -42,7 +42,6 @@ class Thermo : protected Pointers { void footer(); void compute(int); int evaluate_keyword(const std::string &, double *); - void colname_auto(); // for accessing cached thermo and related data void lock_cache(); @@ -129,6 +128,7 @@ class Thermo : protected Pointers { void deallocate(); void parse_fields(const std::string &); + void colname_auto(); int add_compute(const char *, int); int add_fix(const char *); int add_variable(const char *); From a5b6af6ef4dd043cfe1a5a5cba883839f6e8dbd1 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 21 Mar 2026 15:55:17 -0400 Subject: [PATCH 097/139] remove get_thermo_colname() --- src/COLVARS/fix_colvars.cpp | 23 +---------------------- src/COLVARS/fix_colvars.h | 1 - 2 files changed, 1 insertion(+), 23 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index d7d716ef27d..cc1ef42450e 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -96,7 +96,6 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : size_array_rows_variable = 1; size_array_cols = 4; extarray = 0; // dont scale colvars values by number of atoms - thermo_modify_colname = 1; global_freq = 1; nevery = 1; restart_global = 1; @@ -789,7 +788,6 @@ void FixColvars::setup_colvars() size_array_rows = sizes_array[0]; size_array_cols = sizes_array[1]; } - output->thermo->colname_auto(); } double FixColvars::compute_array(int m, int n) @@ -804,7 +802,7 @@ double FixColvars::compute_array(int m, int n) const auto& variable = variables[m]->value(); if (n >= variable.size()) { error->all(FLERR, Error::NOLASTLINE, "f_{}[{}][{}] out-of-bounds: collective variable {} has size {}.", - id, m+1, n+1, get_thermo_colname(m), variable.size()); + id, m+1, n+1, variable.name, variable.size()); } value = variable[n]; } @@ -812,25 +810,6 @@ double FixColvars::compute_array(int m, int n) return value; } -std::string FixColvars::get_thermo_colname(int m) -{ - // scalar value if n == -1 - if (m == -1) return fmt::format("f_{}:energy", id); - std::string name; - if (comm->me == 0) { - auto *variables = proxy->colvars->variables(); - if ( m < variables->size() ) - name = fmt::format("f_{}:{}[{}]", id, (*variables)[m]->name, m+1); - else - name = "none"; - } - int name_length = name.length(); - MPI_Bcast(&name_length, 1, MPI_INT, 0, world); - if (comm->me > 0) name.resize(name_length); - MPI_Bcast(name.data(), name_length, MPI_CHAR, 0, world); - return name; -} - /* ---------------------------------------------------------------------- */ /* local memory usage. approximately. */ double FixColvars::memory_usage() diff --git a/src/COLVARS/fix_colvars.h b/src/COLVARS/fix_colvars.h index f370c240fab..152e2b99b76 100644 --- a/src/COLVARS/fix_colvars.h +++ b/src/COLVARS/fix_colvars.h @@ -60,7 +60,6 @@ class FixColvars : public Fix { void post_run() override; double compute_scalar() override; double compute_array(int, int) override; - std::string get_thermo_colname(int) override; double memory_usage() override; void write_restart(FILE *) override; From e3f7c810163ce5ea5659fa01f0f726ca7b71a917 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 21 Mar 2026 15:56:42 -0400 Subject: [PATCH 098/139] remove colname auto from example --- examples/PACKAGES/colvars/in.peptide-colvars | 1 - 1 file changed, 1 deletion(-) diff --git a/examples/PACKAGES/colvars/in.peptide-colvars b/examples/PACKAGES/colvars/in.peptide-colvars index bbc97920d3a..8594bf343c3 100644 --- a/examples/PACKAGES/colvars/in.peptide-colvars +++ b/examples/PACKAGES/colvars/in.peptide-colvars @@ -53,7 +53,6 @@ thermo_style custom step temp etotal pe ke epair ebond & f_2 f_2[1][1] f_2[2][1] & f_2[3][1] f_2[3][2] f_2[3][3] & f_2[4][1] f_2[4][2] f_2[4][3] f_2[4][4] f_2[4][5] f_2[4][6] -thermo_modify colname auto thermo 10 run 100 run 100 From d3b535e14b847f598c4d515d931767584403207a Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 21 Mar 2026 15:57:57 -0400 Subject: [PATCH 099/139] remove colname auto from rst --- doc/src/fix_colvars.rst | 6 ------ 1 file changed, 6 deletions(-) diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index d0a5456d5f1..a0f60d03526 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -195,12 +195,6 @@ with the exception of: * flat vector of :math:`N_1 \!\times\! N_2` distances (``distancePairs``) -This fix also supports automatically generated thermo column names when using -:doc:`thermo_modify colname auto `. The thermo column names -are "f\_", followed by the fix ID, followed by a colon, followed by the collective -variable name as defined by the Colvars configuration, followed by the global -array row and column indices. - Controlling Colvars via `fix_modify` """""""""""""""""""""""""""""""""""" From 34eb40728ea7cae57d48200b14c6aaa9ee8400a3 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 21 Mar 2026 16:02:28 -0400 Subject: [PATCH 100/139] removed long list of very specific Colvars keywords --- doc/src/fix_colvars.rst | 20 -------------------- 1 file changed, 20 deletions(-) diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index a0f60d03526..16b134b04a7 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -175,26 +175,6 @@ This fix accesses a global array of the current values of each collective variab * `f_ID[I][1]` for a scalar-valued collective variable * `f_ID[I][1], ..., f_ID[I][N]` for a vector-valued collective variable -Almost all collective variables are scalars: - -* distances (``distance``, ``distanceZ``, ``distanceXY``, ``distanceInv``) - -* angles (``angle``, ``dipoleAngle``, ``dihedral``, ``polarTheta``, ``polarPhi``) - -* contacts (``coordNum``, ``selfCoordNum``, ``hBond``) - -* collective metrics, rotations, protein structure descriptors, geometric path, arithmetic path, ... - -with the exception of: - -* 3-dimensional vector (``distanceVec`` and ``distanceDir``) - -* 4-dimensional unit quaternion (``orientation``) - -* flat vector of :math:`N \!\times\! 3` coordinates (``cartesian``) - -* flat vector of :math:`N_1 \!\times\! N_2` distances (``distancePairs``) - Controlling Colvars via `fix_modify` """""""""""""""""""""""""""""""""""" From e95c149de763a7027db363fd4a7e37b04bc04cbc Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 21 Mar 2026 16:07:11 -0400 Subject: [PATCH 101/139] fix compile error --- src/COLVARS/fix_colvars.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index cc1ef42450e..d311ccfa418 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -800,9 +800,10 @@ double FixColvars::compute_array(int m, int n) id, m+1, n+1, variables.size()); } const auto& variable = variables[m]->value(); + const auto& name = variables[m]->name; if (n >= variable.size()) { error->all(FLERR, Error::NOLASTLINE, "f_{}[{}][{}] out-of-bounds: collective variable {} has size {}.", - id, m+1, n+1, variable.name, variable.size()); + id, m+1, n+1, name, variable.size()); } value = variable[n]; } From aab0bd632e6b8ae70d250995348e0f88bb9a1422 Mon Sep 17 00:00:00 2001 From: "copilot-swe-agent[bot]" <198982749+Copilot@users.noreply.github.com> Date: Sun, 22 Mar 2026 07:20:36 +0000 Subject: [PATCH 102/139] Initial plan From 0d882abb22c8a546d622d363c4bcc14a7758c0ac Mon Sep 17 00:00:00 2001 From: "copilot-swe-agent[bot]" <198982749+Copilot@users.noreply.github.com> Date: Sun, 22 Mar 2026 07:27:47 +0000 Subject: [PATCH 103/139] Add draw_trinorm() to Image class for per-vertex color and normal interpolation Co-authored-by: akohlmey <289251+akohlmey@users.noreply.github.com> Agent-Logs-Url: https://github.com/akohlmey/lammps/sessions/e2bd9a7b-0add-4ee1-99eb-662de47439db --- src/GRAPHICS/image.cpp | 162 +++++++++++++++++++++++++++++++++++++++++ src/GRAPHICS/image.h | 3 + 2 files changed, 165 insertions(+) diff --git a/src/GRAPHICS/image.cpp b/src/GRAPHICS/image.cpp index 9ab3e584900..f3017961d6e 100644 --- a/src/GRAPHICS/image.cpp +++ b/src/GRAPHICS/image.cpp @@ -1353,6 +1353,168 @@ void Image::draw_triangle(const double *x, const double *y, const double *z, } } +/* ---------------------------------------------------------------------- + draw triangle with 3 corner points x,y,z + 3 normals nx,ny,nz and 3 colors cx,cy,cz, one per corner + normal and color for each pixel are interpolated using barycentric coords +------------------------------------------------------------------------- */ + +void Image::draw_trinorm(const double *x, const double *y, const double *z, + const double *nx, const double *ny, const double *nz, + const double *cx, const double *cy, const double *cz, + const double opacity) +{ + if (opacity <= 0.0) return; // nothing to do + + double d1[3], d1len, d2[3], d2len, normal[3], invndotd; + double xlocal[3], ylocal[3], zlocal[3]; + double surface[3]; + double depth; + + xlocal[0] = x[0] - xctr; + xlocal[1] = x[1] - yctr; + xlocal[2] = x[2] - zctr; + ylocal[0] = y[0] - xctr; + ylocal[1] = y[1] - yctr; + ylocal[2] = y[2] - zctr; + zlocal[0] = z[0] - xctr; + zlocal[1] = z[1] - yctr; + zlocal[2] = z[2] - zctr; + + MathExtra::sub3(xlocal, ylocal, d1); + d1len = MathExtra::len3(d1); + if (d1len == 0.0) return; // zero length of triangle side + MathExtra::scale3(1.0 / d1len, d1); + + MathExtra::sub3(zlocal, ylocal, d2); + d2len = MathExtra::len3(d2); + if (d2len == 0.0) return; // zero length of triangle side + MathExtra::scale3(1.0 / d2len, d2); + + MathExtra::cross3(d1, d2, normal); + MathExtra::norm3(normal); + invndotd = MathExtra::dot3(normal, camDir); + + // triangle parallel to camera and thus invisible + if (invndotd == 0.0) return; + invndotd = 1.0 / invndotd; + + double r[3],u[3]; + + r[0] = MathExtra::dot3(camRight,xlocal); + r[1] = MathExtra::dot3(camRight,ylocal); + r[2] = MathExtra::dot3(camRight,zlocal); + + u[0] = MathExtra::dot3(camUp,xlocal); + u[1] = MathExtra::dot3(camUp,ylocal); + u[2] = MathExtra::dot3(camUp,zlocal); + + double rasterLeft = r[0] - MIN(r[0],MIN(r[1],r[2])); + double rasterRight = MAX(r[0],MAX(r[1],r[2])) - r[0]; + double rasterDown = u[0] - MIN(u[0],MIN(u[1],u[2])); + double rasterUp = MAX(u[0],MAX(u[1],u[2])) - u[0]; + + double xmap = MathExtra::dot3(camRight,xlocal); + double ymap = MathExtra::dot3(camUp,xlocal); + double dist = MathExtra::dot3(camPos,camDir) - MathExtra::dot3(xlocal,camDir); + + double pixelWidth = (tanPerPixel > 0) ? tanPerPixel * dist : -tanPerPixel / zoom; + double xf = xmap / pixelWidth; + double yf = ymap / pixelWidth; + int xc = static_cast(xf); + int yc = static_cast(yf); + double width_error = xf - xc; + double height_error = yf - yc; + + // shift 0,0 to screen center (vs lower left) + + xc += width / 2; + yc += height / 2; + + double pixelLeftFull = rasterLeft / pixelWidth; + double pixelRightFull = rasterRight / pixelWidth; + double pixelDownFull = rasterDown / pixelWidth; + double pixelUpFull = rasterUp / pixelWidth; + int pixelLeft = std::lround(pixelLeftFull); + int pixelRight = std::lround(pixelRightFull); + int pixelDown = std::lround(pixelDownFull); + int pixelUp = std::lround(pixelUpFull); + + // precompute for barycentric coordinates + + double v0[3], v1[3]; + MathExtra::sub3(ylocal, xlocal, v0); + MathExtra::sub3(zlocal, xlocal, v1); + double d00 = MathExtra::dot3(v0, v0); + double d01 = MathExtra::dot3(v0, v1); + double d11 = MathExtra::dot3(v1, v1); + double denom = d00 * d11 - d01 * d01; + if (denom == 0.0) return; // degenerate triangle + double inv_denom = 1.0 / denom; + + for (int iy = yc - pixelDown; iy <= yc + pixelUp; iy ++) { + for (int ix = xc - pixelLeft; ix <= xc + pixelRight; ix ++) { + if (iy < 0 || iy >= height || ix < 0 || ix >= width) continue; + if (((opacity < 1.0) && (transthresh[ix % TRANK][iy % TRANK] > opacity)) || (opacity <= 0.0)) + continue; + + double sy = ((iy - yc) - height_error) * pixelWidth; + double sx = ((ix - xc) - width_error) * pixelWidth; + surface[0] = camRight[0] * sx + camUp[0] * sy; + surface[1] = camRight[1] * sx + camUp[1] * sy; + surface[2] = camRight[2] * sx + camUp[2] * sy; + + double t = -MathExtra::dot3(normal,surface) * invndotd; + + // compute point on triangle plane + + double p[3]; + p[0] = xlocal[0] + surface[0] + camDir[0] * t; + p[1] = xlocal[1] + surface[1] + camDir[1] * t; + p[2] = xlocal[2] + surface[2] + camDir[2] * t; + + // compute barycentric coordinates + + double v2[3]; + MathExtra::sub3(p, xlocal, v2); + double d20 = MathExtra::dot3(v2, v0); + double d21 = MathExtra::dot3(v2, v1); + double lambda_y = (d11 * d20 - d01 * d21) * inv_denom; + double lambda_z = (d00 * d21 - d01 * d20) * inv_denom; + double lambda_x = 1.0 - lambda_y - lambda_z; + + // point outside triangle if any barycentric coordinate is negative + + if (lambda_x < 0.0 || lambda_y < 0.0 || lambda_z < 0.0) continue; + + // interpolate normal from per-vertex normals + + double inormal[3]; + inormal[0] = lambda_x * nx[0] + lambda_y * ny[0] + lambda_z * nz[0]; + inormal[1] = lambda_x * nx[1] + lambda_y * ny[1] + lambda_z * nz[1]; + inormal[2] = lambda_x * nx[2] + lambda_y * ny[2] + lambda_z * nz[2]; + MathExtra::norm3(inormal); + + // interpolate color from per-vertex colors + + double icolor[3]; + icolor[0] = lambda_x * cx[0] + lambda_y * cy[0] + lambda_z * cz[0]; + icolor[1] = lambda_x * cx[1] + lambda_y * cy[1] + lambda_z * cz[1]; + icolor[2] = lambda_x * cx[2] + lambda_y * cy[2] + lambda_z * cz[2]; + + // transform interpolated normal to camera space + + double cNormal[3]; + cNormal[0] = MathExtra::dot3(camRight, inormal); + cNormal[1] = MathExtra::dot3(camUp, inormal); + cNormal[2] = MathExtra::dot3(camDir, inormal); + + depth = dist - t; + draw_pixel(ix,iy,depth,cNormal,icolor); + } + } +} + /* ---------------------------------------------------------------------- */ void Image::draw_pixel(int ix, int iy, double depth, diff --git a/src/GRAPHICS/image.h b/src/GRAPHICS/image.h index ac87d2b5cb1..1b9a191127f 100644 --- a/src/GRAPHICS/image.h +++ b/src/GRAPHICS/image.h @@ -57,6 +57,9 @@ class Image : protected Pointers { double opacity = 1.0); void draw_triangle(const double *, const double *, const double *, const double *, double opacity = 1.0); + void draw_trinorm(const double *, const double *, const double *, const double *, const double *, + const double *, const double *, const double *, const double *, + double opacity = 1.0); void draw_box(double (*)[3], double, double opacity = 1.0); void draw_axes(double (*)[3], double, double opacity = 1.0); void draw_pixmap(const double *, int, int, const unsigned char *, double *, double scale = 1.0, From 41317eeb4c86e08d62795babcc7afb7255ca6da1 Mon Sep 17 00:00:00 2001 From: "copilot-swe-agent[bot]" <198982749+Copilot@users.noreply.github.com> Date: Fri, 20 Mar 2026 20:55:05 +0000 Subject: [PATCH 104/139] Change EllipsoidObj to use icosahedron instead of octahedron as initial sphere approximation Co-authored-by: akohlmey <289251+akohlmey@users.noreply.github.com> Agent-Logs-Url: https://github.com/akohlmey/lammps/sessions/9422c255-dd26-4c2a-995b-dd06e2a802a0 --- doc/src/Howto_viz.rst | 12 +++++----- doc/src/dump_image.rst | 4 ++-- doc/src/img/ellipsoid-level2.png | Bin 245827 -> 233989 bytes doc/src/img/ellipsoid-level4.png | Bin 254560 -> 239632 bytes doc/src/img/ellipsoid-level6.png | Bin 256098 -> 247023 bytes src/GRAPHICS/image_objects.cpp | 40 +++++++++++++++++++++---------- src/GRAPHICS/image_objects.h | 2 +- 7 files changed, 37 insertions(+), 21 deletions(-) diff --git a/doc/src/Howto_viz.rst b/doc/src/Howto_viz.rst index 517fc025484..1cde4183660 100644 --- a/doc/src/Howto_viz.rst +++ b/doc/src/Howto_viz.rst @@ -627,12 +627,12 @@ it as either wireframes (*eflag* value 2), planar faces (*eflag* value above. The use of a triangle mesh is currently required since the rasterizer built into LAMMPS does not offer a suitable graphics primitive for ellipsoids. The mesh is constructed by iteratively -refining a triangle mesh representing an octahedron where each triangle -is replaced by four triangles. For a smooth representation a refinement -level of 5 or 6 is required, which will cause a significant slowdown of -the rendering of the image. Also, some artifacts can happen due to -rounding which can be somewhat minimized using FSAA (which causes -further slowdown of the rendering). +refining a triangle mesh representing an icosahedron where each triangle +is replaced by four triangles in each iteration. For a sufficiently +smooth representation a refinement level of 4 to 6 is required, which +will cause a significant slowdown of the rendering of the image. Also, +some artifacts can happen due to rounding which can be somewhat +minimized using FSAA (which causes further slowdown of the rendering). .. |ellipsoid1| image:: img/ellipsoid-level2.png :width: 33% diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst index 27d8279a2db..54326c9eca1 100644 --- a/doc/src/dump_image.rst +++ b/doc/src/dump_image.rst @@ -560,11 +560,11 @@ and repeats itself for types > 6. The *level* setting determines the number of triangles in the mesh of triangles and thus the resolution of the representation of the -ellipsoid. At level 1 the ellipsoid is represented by an octahedron +ellipsoid. At level 1 the ellipsoid is represented by an icosahedron that is stretched according to the ellipsoid's shape parameters. For each higher level, any of the triangles is replaced by four triangles and their edges are shifted to be on the surface of the ellipsoid. The -maximum allowed level is 6 (corresponding to 8192 triangles). +maximum allowed level is 6 (corresponding to 12288 triangles). .. admonition:: Image quality versus rendering speed :class: Hint diff --git a/doc/src/img/ellipsoid-level2.png b/doc/src/img/ellipsoid-level2.png index b8f8821ea9fe9d140728e21753fa1911ab84a6cb..e734778dfef82d0221ae276379f2443327289e7e 100644 GIT binary patch literal 233989 zcmdqJbyr*6_dOb%0)-&Oy%hK24yCxJ6qg5=;O4B_ly%6C&~F^@4fb#YtFe6t)V9W8jBnY006vJRFDM$0LZ%k9+=38D?F%pF^HE} z&I)>N003^^zXwtp8!iO^KnqZmmDcjkJ?gMcG+gvx^c?TF;b{GAc^s}E{JjS>i&je_ zkYnMMLIg`n`5VgtW{xT5D`tKz zY_7D@mSd4()=>9GLkbB^3+Y?H$na?MieExdZU%`WU%zc3HZ$O=^V_$r`yj7R+|9$%ZlV5y$S_}C% zB;L+Z#e<|DWI;-@jdKJ^Fm24q#l_Z!h7#Dx{{F)0>gbtN65+o=qINhsIl-a>NMV{n zKg!B76jxVQbK~G^V*cDNPyMdNI&1ft#WI#>fYvOTK~z*!lZXX!e}6y4XQZpEYqCyB zMz(bNcH}HL@&9hdY470hicZMTT**A5Qo9nQ#3&}43PP8blARE{hy}`kk9~}@%Vfi% z0JM;84Lm^O97qWYgUykeLt%601?}zaIXO8$tN?!lf?QoeNp}^JW;Nf!Mw2L; zp*1zwbhlG|(W=IH@*(+qXI)s~$a?|->llEEi^jP}8FL(rcuEpin?W%+#pW#UysIle zPA`KZR`{1xUPXe5i&PN6`S$Pr%*^)a=;+*>wpwHY+j$gX35Uirf6bK1d_(#E4OX}k zq-SO`&;Xo3Ext54x#1lyJfTUB?*c4?sZA3B=H}kqrTKzZvK<(K8BB~)r zGq*)4aCs;!e~&*$6@d9Ac)l!^K!*EHk;SMR12AUQpuybda^#c0=My#9<)be2eQW2g zWyM?q3-F(r6>|0bAtmj7=LFG6WL4_Y>Z-W!rA?7Wi}Oa${k^Y~(`jIknea8KF#hh~ zSxeEPJ-N9M&gS|keYi}KKJ>gR^G)VZTU*=L{$kK@66yuLycT6(D=@B?dk zYvxlGK37iOo}F$eczzVLuBoBLk_wSQ(nChAw}8z?^B)irhQj3@B(Fc6?tF0WJ7V>x zoIR7vdb|acFmGDe`mw?~`UdrWX^Ua$Q<&Rl|Ka1e{XVTFt4aS3i;g@_E}6lFk|gG1 zAe#_6Y;NxGYGY%guCDIx?k*RX=KXJy&cESLYmtcgeiW^3Z$I3Ae#|LBL;@#gGLJg9 zWSSDh4mO?(x`LLTb~O zXOrSm;fc&|l<+hG^o66O={QL+5xP8Gs*4Hrj?;sLz}rZpZ}PIHr1i1=`VUluH`Zrok0YSkU6O-7jmM%%_K6&bYb5n=+ZPsp7 zit}WH&CknAFp^dcWoUv%+&2{^l~47qi?Z7#tPk6bq3HbN(xm9 z85uliQ@=#+Fdb!Ym&^zm+mgQzI)6H)q@hB@w(+3FsZS@*+=V|_kwqPh4KUSB1mP#` z`E;JbU2vpaC{X|aJ!RW$dStNmlomLzg;_u~h52jL;LXOL*~8G#4{1umn7=L(*Nq`s zb-Imnye#*fG^j`!c(A!0*H+^ilMWFYxTcrajYI)Rcn$gQMZwEs;OU2W$^@~N`kg)Bznm z=DSi1Krk{b+Y%BPm@kPgPd_hF(VpCZYO&Nd`9A2jfreb1uRFKz^9R|YRO{GlF&caz z8URh&CKgGGzP;U`a@G!D0acyu(+9`$52TJr>*z26NX?Ogqm)B!vl-#>s@#*~V@B;B z;DG;rYgk*$S8V$jGftR#=fi(8!z+|n;>jVYSH1zJrge+w)74fszIw*nE``2_JFCeY zv^3@2Wm+2b?GC~^#`gq{n>GpZy(sPd7>Nyj^BN$cZ&p8tSt+V^(uP5C#eTpx+tIv?;m2QU0G{5<>;fUiNzI=XZP1hDJXrVl17Le;9`hwLiNa~K62bg7n0C1#fI zHfVfmQj2E|OtU6MMTR>%jOO&|N5Jm~fQyKvu(9#M={Z!w@A{~_TdG3KtZsj9Zf<8} zK6|XOyu3^Qn3*W`^lewAVFWu7R&FK-;)#C;kasG)ySuw7RIOd<=gqq74H)d_6~;x? zh5c0d4N9u|QKQAGV#~RW99$xwkUnBbLg#Wh*9njuD$2pmq&#d95E}2{32Ny#Q4$^iCb057k%1gwpz4)bRsl<7 zU@88!WHa{KTR;`DU^a!6l4ZfGHb(;FaYFG^e68L)_tu@h+IMJl;;BlQ;WA$mqmt8j zRlWjf2MI`P$-{_bLK@Q*Fwv5`?*Rbqb;Cs=F`o17%jgGpvzC;QMNXXFqM}ZN=B65> z_9^>o1+wd_t2Cv~Q*fuWX&!C?-Xl6O78+B9xaUzOaC5Ui#x~p2({rsnV7zV*ft27S zSaS(0nsa8RrPE|>GbS+o z6O#zUOrysbN)RTMnuwM+XiA9*s0Ad4N&ih`Pm-Qt7H?!x!h^i9z1%iGAJjZ&+$3PH zE|0vETgQu?l)ZjB4cZupGkE_#<4fVp^t1uzLw_;c34dKqR&zUfN*V}|YBg+{Q&Ur8 zRIIOcHuv%Iad*F!IQEPemtE5+*fRZzKnph^t+{j;@a}E^8$*_Gi#KDK_imQ85a}j; z)~7Gdr`cOL88Ytpbkn6VLzK#`=_t58-ahewTazCJj|9!iDmuqh_9vn{G9qw)N2F%D zn}y>cDpjYd4;wR#hc8ex@GDIlXk48v5KdXAhdZCyrmNSBF_LN(>xsmSPgXL`_eKUe z5yq&>4}eru&o&)i8STv$d)RT<=EcY3a#In6z{+O1ih^z<*LNiPOkSXpiL6p|8q7pk z01f7CXAOmNk}=(1$e7537L{SaGR27u0Suusbap^w$j$m=$;%zr^IxwMxZWNz__-=z zeQ%QnKrs31*Kfqx(}P$lI;mI~=;$#YCvK8PIw^_jouk>Ja+!WFR}BqqF{w+qZ1f!c z`7_)t_42fEN9h+XMnCG()vY~PUAFVxP+VL*f6t}AKbj(XzjZI)d~PHD=(-Tv@po5$ zg|g!emf!ICxSnW_Zu1u>o~=$<%SCh_Ub;5-@+v+O~3I{ zWZmk<^nZI-?gYJ>(>G^U<;Ul4w#_3qH<*$inX!r8$tDB1eiCxZ-bos;0l&g8`L<{; z(A3;)*j&Jq)z)Ch>FK586Amr&u7nA@e+%;Uy{DEqYapo^H`GfGL<;{cXowlk3`E5` z;Ny+@0tg1+hoBZ&vb;`y_gsYrN|*j9tH=zTEtj}xRexT^JME9Y6L)@PEm4uokOZO) zoG6@|oJ>NTcX!~uaU%^@F@NtLy0Q?^x(+8akKt8DTqy0|fc31^*aRA3pY!PHa&;#M zhnuUNIAS~&L}hYj^|ONehG|_Io6gtIFJRp|(6ux?N?r2Fz5Tx_e3V`^)8j^ISuxaL z;ohW_i%q+7^=7qQoeVV#Z8!Zlg3jf6pHBDV+)hTF3>S_UsPa&b$Izn&Q>`3^@8le9 zwzf;>29~O#4Z!9OR?)Vx8y4n=(6=|Z24G=a^K?5W2K8j2uf9Yinyi;jc~} ze!jjUA|fjswUu!llRjaH

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approximate a sphere of radius 1 around the origin. - constexpr vec3 OCT1 = {-1.0, 0.0, 0.0}; - constexpr vec3 OCT2 = {1.0, 0.0, 0.0}; - constexpr vec3 OCT3 = {0.0, -1.0, 0.0}; - constexpr vec3 OCT4 = {0.0, 1.0, 0.0}; - constexpr vec3 OCT5 = {0.0, 0.0, -1.0}; - constexpr vec3 OCT6 = {0.0, 0.0, 1.0}; - - // define level 1 octahedron triangle mesh, normals pointing away from the center. - triangles = {{OCT5, OCT4, OCT1}, {OCT2, OCT4, OCT5}, {OCT6, OCT4, OCT2}, {OCT1, OCT4, OCT6}, - {OCT1, OCT3, OCT5}, {OCT5, OCT3, OCT2}, {OCT2, OCT3, OCT6}, {OCT6, OCT3, OCT1}}; + // Define vertices of an icosahedron to approximate a sphere of radius 1 around the origin. + // A and B are the normalized coordinates derived from the golden ratio: + // phi = (1 + sqrt(5)) / 2; A = 1 / sqrt(1 + phi^2); B = phi / sqrt(1 + phi^2) + constexpr double A = 0.5257311121191336; + constexpr double B = 0.8506508083520399; + // clang-format off + constexpr vec3 ICO00 = { -A, B, 0.0}; + constexpr vec3 ICO01 = { A, B, 0.0}; + constexpr vec3 ICO02 = { -A, -B, 0.0}; + constexpr vec3 ICO03 = { A, -B, 0.0}; + constexpr vec3 ICO04 = {0.0, -A, B}; + constexpr vec3 ICO05 = {0.0, A, B}; + constexpr vec3 ICO06 = {0.0, -A, -B}; + constexpr vec3 ICO07 = {0.0, A, -B}; + constexpr vec3 ICO08 = { B, 0.0, -A}; + constexpr vec3 ICO09 = { B, 0.0, A}; + constexpr vec3 ICO10 = { -B, 0.0, -A}; + constexpr vec3 ICO11 = { -B, 0.0, A}; + // clang-format on + + // define level 1 icosahedron triangle mesh, normals pointing away from the center. + triangles = { + {ICO00, ICO05, ICO11}, {ICO00, ICO01, ICO05}, {ICO00, ICO07, ICO01}, {ICO00, ICO10, ICO07}, + {ICO00, ICO11, ICO10}, {ICO01, ICO09, ICO05}, {ICO05, ICO04, ICO11}, {ICO11, ICO02, ICO10}, + {ICO10, ICO06, ICO07}, {ICO07, ICO08, ICO01}, {ICO03, ICO04, ICO09}, {ICO03, ICO02, ICO04}, + {ICO03, ICO06, ICO02}, {ICO03, ICO08, ICO06}, {ICO03, ICO09, ICO08}, {ICO04, ICO05, ICO09}, + {ICO02, ICO11, ICO04}, {ICO06, ICO10, ICO02}, {ICO08, ICO07, ICO06}, {ICO09, ICO01, ICO08}}; // refine the list of triangles to the desired level for (int i = 1; i < level; ++i) refine(); diff --git a/src/GRAPHICS/image_objects.h b/src/GRAPHICS/image_objects.h index ccda1ccabc6..f8a451ebb88 100644 --- a/src/GRAPHICS/image_objects.h +++ b/src/GRAPHICS/image_objects.h @@ -89,7 +89,7 @@ namespace ImageObjects { class EllipsoidObj { public: - // construct (spherical) triangle mesh by refinining the triangles of an octahedron + // construct (spherical) triangle mesh by refining the triangles of an icosahedron EllipsoidObj(int level = DEF_ELEVEL); // draw ellipsoid from triangle mesh for ellipsoid particles From df48e9b660be653be3762483dee6546e0a85f9d1 Mon Sep 17 00:00:00 2001 From: "copilot-swe-agent[bot]" <198982749+Copilot@users.noreply.github.com> Date: Sat, 21 Mar 2026 16:11:11 +0000 Subject: [PATCH 105/139] Fix triangle drawing gaps by using floor/ceil for pixel coordinate computation Use std::floor() instead of truncation for anchor pixel coordinates (xc, yc) to ensure consistent rounding toward negative infinity for both positive and negative pixel positions. Use std::ceil() instead of std::lround() for bounding box extents to ensure the bounding box always covers all pixels that could be inside the triangle, preventing edge pixels from being skipped. Co-authored-by: akohlmey <289251+akohlmey@users.noreply.github.com> Agent-Logs-Url: https://github.com/akohlmey/lammps/sessions/9f304041-e5cf-49e1-89c8-7a40e5f66701 --- doc/src/Howto_viz.rst | 6 +++--- doc/src/dump_image.rst | 19 ++++++++----------- doc/src/img/ellipsoid-level2.png | Bin 233989 -> 272934 bytes doc/src/img/ellipsoid-level4.png | Bin 239632 -> 278254 bytes doc/src/img/ellipsoid-level6.png | Bin 247023 -> 275008 bytes src/GRAPHICS/image.cpp | 18 ++++++------------ 6 files changed, 17 insertions(+), 26 deletions(-) diff --git a/doc/src/Howto_viz.rst b/doc/src/Howto_viz.rst index 1cde4183660..e76eaa561af 100644 --- a/doc/src/Howto_viz.rst +++ b/doc/src/Howto_viz.rst @@ -630,9 +630,9 @@ primitive for ellipsoids. The mesh is constructed by iteratively refining a triangle mesh representing an icosahedron where each triangle is replaced by four triangles in each iteration. For a sufficiently smooth representation a refinement level of 4 to 6 is required, which -will cause a significant slowdown of the rendering of the image. Also, -some artifacts can happen due to rounding which can be somewhat -minimized using FSAA (which causes further slowdown of the rendering). +can cause a significant slowdown of the rendering of the image due to +the large number of triangles that need to be drawn. This will be +more pronounced when enabling FSAA or SSAO or both. .. |ellipsoid1| image:: img/ellipsoid-level2.png :width: 33% diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst index 54326c9eca1..11525e7f2f2 100644 --- a/doc/src/dump_image.rst +++ b/doc/src/dump_image.rst @@ -562,22 +562,19 @@ The *level* setting determines the number of triangles in the mesh of triangles and thus the resolution of the representation of the ellipsoid. At level 1 the ellipsoid is represented by an icosahedron that is stretched according to the ellipsoid's shape parameters. For -each higher level, any of the triangles is replaced by four triangles -and their edges are shifted to be on the surface of the ellipsoid. The -maximum allowed level is 6 (corresponding to 12288 triangles). +each higher level, a refinement iteration is performed where any of the +triangles are replaced by four triangles and their edges are shifted to +be on the surface of the ellipsoid. The maximum allowed refinement +level is 6 (corresponding to 12288 triangles per ellipsoid). .. admonition:: Image quality versus rendering speed :class: Hint Since the rendered ellipsoids are constructed from iteratively - refined triangle meshes, the image quality increases with each - refinement level, but so does the computational effort to render the - image. Rendering only triangles is much faster than rendering the - wireframe edges. However, at mesh refinement levels of 4 and up, - artifacts from the image rendering library are more common where - triangles meet. These artifacts can be somewhat hidden by using the - *fsaa yes* setting, but are also less visible when rendering both - edges and triangles. + refined triangle meshes as explained above, the image quality + increases with each refinement level, but so does the computational + effort to render the image. 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