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Parameter files do not work on the version compiled from the main branch #29

@cihe13375

Description

@cihe13375

On the release version 2.3.2 it is possible to use a parameter file like this (example took from the manual of v2.01):

sv 0.2 0.4 0.8 0.9

And then run with /path/to/gcp 1.xyz -l file.

However, when I try to compile from the main branch:

meson setup _build
meson compile -C _build
meson configure _build --prefix=/path/to/install
meson install -C _build

and then run /path/to/install/bin/mctc-gcp 1.xyz -l file, it either crashes:

 reading /home/username/.gcppar.
ERROR STOP Nbf setup gone wrong

Error termination. Backtrace:
#0  0x7b6e3c428e16 in ???
#1  0x7b6e3c429aa1 in ???
#2  0x7b6e3c42b178 in ???
#3  0x7b6e3c9a482f in __gcp_MOD_gcp_call
        at ../src/gcp.f90:257
#4  0x5687b57aa2f4 in MAIN__
        at ../app/main.f90:71
#5  0x5687b57a932e in main
        at ../app/main.f90:19

or gives nonsense results:

 reading /home/username/.gcppar.
 
  level              sv  basis: SV (Ahlrichs)
  Nbf            524256
  Atoms              48
 
  Parameters: 
  sigma         0.2000
  eta           0.4000
  alpha         0.8000
  beta          0.9000
 
  
 element parameters sv
  elem   emiss   nbas    elem   emiss   nbas    elem   emiss   nbas
    h    0.00000    0      he   0.00000  ***      li   0.00000  ***
    be   0.00000  ***      b    0.00000  ***      c    0.00000  ***
    n    0.00000  ***      o    0.00000  ***      f    0.00000    0
    ne   0.00000    0      na   0.00000  ***      mg   0.00000  ***
    al   0.00000  ***      si   0.00000  ***      p    0.00000  ***
    s    0.00000  ***      cl   0.00000  ***      ar   0.00000  ***
    k    0.00000  ***      ca   0.00000  ***      sc   0.00000  537
    ti  ********    0      v    0.00000  ***      cr   0.00000  ***
    mn   0.00000  ***      fe   0.00000  ***      co   0.00000  ***
    ni   0.00000  ***      cu   0.00000  ***      zn   0.00000  ***
    ga   0.00000  ***      ge   0.00000  ***      as   0.00000  ***
    se   0.00000  ***      br   0.00000  ***      kr   0.00000  ***

... (omitted)

** gCP correction ** 
  Egcp:        0.0000000000 / (a.u.) ||       0.0000 / (kcal/mol)

I also tried the gcp executable in _build/old but no luck.

gfortran 12.4.0, meson 1.7.0, ninja 1.12.1, ubuntu 25.04.

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