[pull] develop from lammps:develop

cmake/Modules/Packages/KOKKOS.cmake

@@ -93,8 +93,8 @@ if(DOWNLOAD_KOKKOS)
   list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_EXTENSIONS=${CMAKE_CXX_EXTENSIONS}")
   list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}")
   include(ExternalProject)
-  set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/5.0.2.tar.gz" CACHE STRING "URL for KOKKOS tarball")
-  set(KOKKOS_SHA256 "d826f2e0bf1bc3515b4887e3a2594c7fb7a2b5b005dd8798242a8fd1953a9a21" CACHE STRING "SHA256 checksum of KOKKOS tarball")
+  set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/5.1.0.tar.gz" CACHE STRING "URL for KOKKOS tarball")
+  set(KOKKOS_SHA256 "66b2526569a70a21b2aeaed8dbb1cbe8b475f3c33719eac13bc7eed02e8c6590" CACHE STRING "SHA256 checksum of KOKKOS tarball")
   mark_as_advanced(KOKKOS_URL)
   mark_as_advanced(KOKKOS_SHA256)
   GetFallbackURL(KOKKOS_URL KOKKOS_FALLBACK)
@@ -119,7 +119,7 @@ if(DOWNLOAD_KOKKOS)
   add_dependencies(LAMMPS::KOKKOSCORE kokkos_build)
   add_dependencies(LAMMPS::KOKKOSCONTAINERS kokkos_build)
 elseif(EXTERNAL_KOKKOS)
-  find_package(Kokkos 5.0.2 REQUIRED CONFIG)
+  find_package(Kokkos 5.1.0 REQUIRED CONFIG)
   target_link_libraries(lammps PRIVATE Kokkos::kokkos)
 else()
   set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)

doc/src/Build_extras.rst

@@ -691,9 +691,15 @@ They must be specified in uppercase.
    *  - BLACKWELL100
       - GPU
       - NVIDIA Blackwell generation CC 10.0
+   *  - BLACKWELL103
+      - GPU
+      - NVIDIA Blackwell generation CC 10.3
    *  - BLACKWELL120
       - GPU
       - NVIDIA Blackwell generation CC 12.0
+   *  - BLACKWELL121
+      - GPU
+      - NVIDIA Blackwell generation CC 12.1
    *  - AMD_GFX906
       - GPU
       - AMD GPU MI50/60
@@ -712,6 +718,9 @@ They must be specified in uppercase.
    *  - AMD_GFX942_APU
       - GPU
       - AMD APU MI300A
+   *  - AMD_GFX950
+      - GPU
+      - AMD GPU MI350
    *  - AMD_GFX1030
       - GPU
       - AMD GPU V620/W6800
@@ -746,7 +755,7 @@ They must be specified in uppercase.
       - GPU
       - Intel GPU DG2
 
-This list was last updated for version 4.7.1 of the Kokkos library.
+This list was last updated for version 5.1.0 of the Kokkos library.
 
 .. tabs::
 

lib/kokkos/CHANGELOG.md

@@ -1,4 +1,60 @@
 # CHANGELOG
+## 5.1.0
+
+[Full Changelog](https://github.com/kokkos/kokkos/compare/5.0.2...5.1.0)
+
+### Features:
+* Export Kokkos type traits as C++20 concepts [\#8494](https://github.com/kokkos/kokkos/pull/8494)
+
+### Backend and Architecture Enhancements:
+
+#### CUDA:
+* Added `Kokkos_ARCH_BLACKWELL103` configure option for NVIDIA B300 GPUs [\#8791](https://github.com/kokkos/kokkos/pull/8791)
+* Fix compiling with Clang+Cuda+OpenMP with Kokkos_ENABLE_COMPILE_AS_CMAKE_LANGUAGE=ON [\#8810](https://github.com/kokkos/kokkos/pull/8810)
+* `nvcc_wrapper`: Add support for `-Ofc` and `--fdevice-time-trace` flags [\#8865](https://github.com/kokkos/kokkos/pull/8865)
+
+#### HIP:
+* Search the CMake variable `ROCM_PATH` for dependencies [\#8669](https://github.com/kokkos/kokkos/pull/8669)
+* Added support for brain floating-point (`bhalf_t`) [\#8705](https://github.com/kokkos/kokkos/pull/8705)
+* Implemented true reduced-precision mathematical functions (instead of falling back to `float`) [\#8705](https://github.com/kokkos/kokkos/pull/8705)
+* Add support for AMD MI355 and MI350 (`AMD_GFX950`) [\#8839](https://github.com/kokkos/kokkos/pull/8839)
+* Fix race conditions in HIP `parallel_scan` when running on MI300A  [\#8648](https://github.com/kokkos/kokkos/pull/8648)
+
+### General Enhancements
+* Enable ScatterView to contribute into a View that is an rvalue [\#8594](https://github.com/kokkos/kokkos/pull/8594)
+* Add bitwise operators to simd vectors and simd masks [\#8565](https://github.com/kokkos/kokkos/pull/8565)
+* Use Array::size_type for subscript operators [\#8692](https://github.com/kokkos/kokkos/pull/8692)
+* Add missing numeric trait `denorm_min` for `Kokkos::Experimental::half_t` and `Kokkos::Experimental::bhalf_t` [\#8769](https://github.com/kokkos/kokkos/pull/8769)
+* Use StaticBatchSize in ViewFill [\#8795](https://github.com/kokkos/kokkos/pull/8795)
+* Enforce failure when exceeding team_size_max and scratch_size_max checks [\#7445](https://github.com/kokkos/kokkos/pull/7445)
+* Enable MPI detection with PALS [\#8895](https://github.com/kokkos/kokkos/pull/8895)
+* Add simd memory permute functions [\#8775](https://github.com/kokkos/kokkos/pull/8775)
+* Performance improvements using `MDRangePolicy` with `CUDA`, `HIP` and `SYCL` [\#8638](https://github.com/kokkos/kokkos/pull/8638),  [\#8731](https://github.com/kokkos/kokkos/pull/8731)
+* Add `Kokkos::norm`for `Kokkos::complex`- similar to `std::norm` [\#8627](https://github.com/kokkos/kokkos/pull/8927)
+* Use neon and sve SIMD instructions if `nvcc` supports them [\#8667](https://github.com/kokkos/kokkos/pull/8667)
+* Expand math support: complete the implementation of all remaining math functions and increase half-type support [\#8595](https://github.com/kokkos/kokkos/pull/8789) [\#8858](https://github.com/kokkos/kokkos/pull/8858) [\#8873](https://github.com/kokkos/kokkos/pull/8873) [\#8712](https://github.com/kokkos/kokkos/pull/8712) [\#8827](https://github.com/kokkos/kokkos/pull/8827) [\#8819](https://github.com/kokkos/kokkos/pull/8819) [\#8719](https://github.com/kokkos/kokkos/pull/8719) [\#8863](https://github.com/kokkos/kokkos/pull/8863) [\#8862](https://github.com/kokkos/kokkos/pull/8862) [\#8778](https://github.com/kokkos/kokkos/pull/8778) [\#8891](https://github.com/kokkos/kokkos/pull/8891)
+* Improve performance of `deep_copy` from scalar in view fill using StaticBatchSize [\#8795](https://github.com/kokkos/kokkos/pull/8795) [\#8829](https://github.com/kokkos/kokkos/pull/8829)
+
+### Build System Changes
+* Warn about multiple device architectures enabled by `find_package(HIP)` [\#8938](https://github.com/kokkos/kokkos/pull/8938)
+
+### Incompatibilities (i.e. breaking changes)
+* Execution spaces can only be constructed after `Kokkos::initialize()` has been called and must be destructed before `Kokkos::finalize()` [\#8546](https://github.com/kokkos/kokkos/pull/8546) [\#8677](https://github.com/kokkos/kokkos/pull/8677)
+* ScatterValue isn't move constructible/assignable anymore [\#8761](https://github.com/kokkos/kokkos/pull/8761)
+* Enforce TeamPolicy constructor preconditions (includes vector length must be a power of two) [\#8904](https://github.com/kokkos/kokkos/pull/8904) [\#8907](https://github.com/kokkos/kokkos/pull/8907)
+* OpenMP: Warn on exec space instance created within omp region [\#8919](https://github.com/kokkos/kokkos/pull/8919)
+* Remove the deprecated OpenMPTarget backend [\#8701](https://github.com/kokkos/kokkos/pull/8701) [\#8717](https://github.com/kokkos/kokkos/pull/8717) [\#8749](https://github.com/kokkos/kokkos/pull/8749) [\#8767](https://github.com/kokkos/kokkos/pull/8767)
+
+### Bug Fixes
+* Fix reduction_identity for BAnd [\#8715](https://github.com/kokkos/kokkos/pull/8715)
+* Restrict lock free host atomics to the actual sizes that are lock free [\#8809](https://github.com/kokkos/kokkos/pull/8809)
+* Use intrinsics when calling min and max on simd vectors of integral types [\#8899](https://github.com/kokkos/kokkos/pull/8899)
+* Adds missing `constexpr` specifiers on `conj()`, and for the `real()` and `imag()` non-member functions taking complex numbers [\#8928](https://github.com/kokkos/kokkos/pull/8928)
+* Ensure that execution space instances fence on finalize [\#8626](https://github.com/kokkos/kokkos/pull/8626)
+* Update `team_fan_{in|out}` member functions of `ThreadsExecTeamMember` not to call host-only fuctions on the device [\#8730](https://github.com/kokkos/kokkos/pull/8730)
+* Make overloads of `isnormal` compliant with std [\#8857](https://github.com/kokkos/kokkos/pull/8857)
+* Fix compiler macros identify GCC and LLVM Clang on OSX [\#8592](https://github.com/kokkos/kokkos/pull/8592) [\#8952](https://github.com/kokkos/kokkos/pull/8952)
+
 ## 5.0.2
 
 [Full Changelog](https://github.com/kokkos/kokkos/compare/5.0.1...5.0.2)
@@ -112,6 +168,15 @@
 * Work around a performance regression related to index computation in the mdspan-based View [\#8476](https://github.com/kokkos/kokkos/pull/8476)
 * Fix a failure at configure time when SVE is enabled and the tests are disabled [\#8661](https://github.com/kokkos/kokkos/pull/8661)
 
+## 4.7.02
+
+[Full Changelog](https://github.com/kokkos/kokkos/compare/4.7.01...4.7.02)
+
+### Bug Fixes
+* Link kokkoscore directly with CMAKE_DL_LIBS [\#8456](https://github.com/kokkos/kokkos/pull/8456)
+* mdspan fixes for cuda >= 12.9 [\#8562](https://github.com/kokkos/kokkos/pull/8562), [\#8615](https://github.com/kokkos/kokkos/pull/8615)
+* Replace cudaMemAdvise_v2 with cudaMemAdvise when CUDART_VERSION >= 13000 [\#8726](https://github.com/kokkos/kokkos/pull/8726)
+
 ## 4.7.01
 
 [Full Changelog](https://github.com/kokkos/kokkos/compare/4.7.00...4.7.01)

lib/kokkos/CMakeLists.txt

@@ -140,8 +140,8 @@ elseif(NOT CMAKE_SIZEOF_VOID_P EQUAL 8)
 endif()
 
 set(Kokkos_VERSION_MAJOR 5)
-set(Kokkos_VERSION_MINOR 0)
-set(Kokkos_VERSION_PATCH 2)
+set(Kokkos_VERSION_MINOR 1)
+set(Kokkos_VERSION_PATCH 99)
 set(Kokkos_VERSION "${Kokkos_VERSION_MAJOR}.${Kokkos_VERSION_MINOR}.${Kokkos_VERSION_PATCH}")
 message(STATUS "Kokkos version: ${Kokkos_VERSION}")
 math(EXPR KOKKOS_VERSION "${Kokkos_VERSION_MAJOR} * 10000 + ${Kokkos_VERSION_MINOR} * 100 + ${Kokkos_VERSION_PATCH}")
@@ -191,6 +191,10 @@ if(Kokkos_ENABLE_TESTS)
   find_package(GTest QUIET)
 endif()
 
+if(Kokkos_ENABLE_BENCHMARKS)
+  find_package(benchmark QUIET 1.8.3)
+endif()
+
 # Include a set of Kokkos-specific wrapper functions that
 # will either call raw CMake or TriBITS
 # These are functions like KOKKOS_INCLUDE_DIRECTORIES

lib/kokkos/COPYRIGHT.md

@@ -203,4 +203,3 @@ Date Range: 2022-09-20 -- 2019-06-24
 - Scott Kruger; OTHER; scott.e.kruger@gmail.com
 - Christoph Junghans; OTHER; junghans@votca.org
 - Daniel Holladay; OTHER; dholladay00@lanl.gov
-

lib/kokkos/LICENSE

@@ -221,7 +221,7 @@
  NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
  SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 
- Questions? Contact: 
+ Questions? Contact:
    Christian R. Trott (crtrott@sandia.gov) and
    Damien T. Lebrun-Grandie (lebrungrandt@ornl.gov)
 

lib/kokkos/README.md

@@ -24,7 +24,7 @@ To start learning about Kokkos:
 
 - [Programming guide](https://kokkos.org/kokkos-core-wiki/programmingguide.html): contains in "narrative" form a technical description of the programming model, machine model, and the main building blocks like the Views and parallel dispatch.
 
-- [API reference](https://kokkos.org/kokkos-core-wiki/): organized by category, i.e., [core](https://kokkos.org/kokkos-core-wiki/API/core-index.html), [algorithms](https://kokkos.org/kokkos-core-wiki/API/algorithms-index.html) and [containers](https://kokkos.org/kokkos-core-wiki/API/containers-index.html) or, if you prefer, in [alphabetical order](https://kokkos.org/kokkos-core-wiki/API/alphabetical.html).
+- [API reference](https://kokkos.org/kokkos-core-wiki/): organized by category, i.e., [core](https://kokkos.org/kokkos-core-wiki/API/core-index.html), [algorithms](https://kokkos.org/kokkos-core-wiki/API/algorithms-index.html), [containers](https://kokkos.org/kokkos-core-wiki/API/containers-index.html), and [simd](https://kokkos.org/kokkos-core-wiki/API/simd-index.html).
 
 - [Use cases and Examples](https://kokkos.org/kokkos-core-wiki/tutorials-and-examples/use-cases-and-examples.html): a serie of examples ranging from how to use Kokkos with MPI to Fortran interoperability.
 

lib/kokkos/algorithms/CMakeLists.txt

@@ -2,10 +2,8 @@ if(NOT Kokkos_INSTALL_TESTING)
   add_subdirectory(src)
 endif()
 # FIXME_OPENACC: temporarily disabled due to unimplemented features
-if(NOT ((KOKKOS_ENABLE_OPENMPTARGET AND KOKKOS_CXX_COMPILER_ID STREQUAL NVHPC) OR KOKKOS_ENABLE_OPENACC))
+if(NOT KOKKOS_ENABLE_OPENACC)
   kokkos_add_test_directories(unit_tests)
 endif()
 
-if(Kokkos_ENABLE_BENCHMARKS)
-  add_subdirectory(perf_test)
-endif()
+kokkos_add_benchmark_directories(perf_test)

lib/kokkos/algorithms/perf_test/CMakeLists.txt

@@ -1,64 +1,2 @@
-# FIXME: The following logic should be moved from here and also from `core/perf_test/CMakeLists.txt` to
-# the root `CMakeLists.txt` in the form of a macro
-# Find or download google/benchmark library
-find_package(benchmark QUIET 1.8.3)
-if(benchmark_FOUND)
-  message(STATUS "Using google benchmark found in ${benchmark_DIR}")
-else()
-  message(STATUS "No installed google benchmark found, fetching from GitHub")
-  include(FetchContent)
-  set(BENCHMARK_ENABLE_TESTING OFF)
-
-  list(APPEND CMAKE_MESSAGE_INDENT "[benchmark] ")
-  FetchContent_Declare(
-    googlebenchmark
-    DOWNLOAD_EXTRACT_TIMESTAMP FALSE
-    URL https://github.com/google/benchmark/archive/refs/tags/v1.8.3.tar.gz
-    URL_HASH MD5=7b93dd03670665684f1b2e9b70ad17fe
-  )
-  FetchContent_MakeAvailable(googlebenchmark)
-  list(POP_BACK CMAKE_MESSAGE_INDENT)
-
-  # Suppress clang-tidy diagnostics on code that we do not have control over
-  if(CMAKE_CXX_CLANG_TIDY)
-    set_target_properties(benchmark PROPERTIES CXX_CLANG_TIDY "")
-  endif()
-
-  # FIXME: Check whether the following target_compile_options are needed.
-  # If so, clarify why.
-  target_compile_options(benchmark PRIVATE -w)
-  target_compile_options(benchmark_main PRIVATE -w)
-endif()
-
-# FIXME: This function should be moved from here and also from `core/perf_test/CMakeLists.txt` to
-# the root `CMakeLists.txt`
-# FIXME: Could NAME be a one_value_keyword specified in cmake_parse_arguments?
-function(KOKKOS_ADD_BENCHMARK NAME)
-  cmake_parse_arguments(BENCHMARK "" "" "SOURCES" ${ARGN})
-  if(DEFINED BENCHMARK_UNPARSED_ARGUMENTS)
-    message(WARNING "Unexpected arguments when adding a benchmark: " ${BENCHMARK_UNPARSED_ARGUMENTS})
-  endif()
-
-  set(BENCHMARK_NAME Kokkos_${NAME})
-  # FIXME: BenchmarkMain.cpp and Benchmark_Context.cpp should be moved to a common location from which
-  # they can be used by all performance tests.
-  list(APPEND BENCHMARK_SOURCES ../../core/perf_test/BenchmarkMain.cpp ../../core/perf_test/Benchmark_Context.cpp)
-
-  add_executable(${BENCHMARK_NAME} ${BENCHMARK_SOURCES})
-  target_link_libraries(${BENCHMARK_NAME} PRIVATE benchmark::benchmark Kokkos::kokkos impl_git_version)
-  target_include_directories(${BENCHMARK_NAME} SYSTEM PRIVATE ${benchmark_SOURCE_DIR}/include)
-
-  # FIXME: This alone will not work. It might need an architecture and standard which need to be defined on target level.
-  # It will potentially go away with #7582.
-  foreach(SOURCE_FILE ${BENCHMARK_SOURCES})
-    set_source_files_properties(${SOURCE_FILE} PROPERTIES LANGUAGE ${KOKKOS_COMPILE_LANGUAGE})
-  endforeach()
-
-  string(TIMESTAMP BENCHMARK_TIME "%Y-%m-%d_T%H-%M-%S" UTC)
-  set(BENCHMARK_ARGS --benchmark_counters_tabular=true --benchmark_out=${BENCHMARK_NAME}_${BENCHMARK_TIME}.json)
-
-  add_test(NAME ${BENCHMARK_NAME} COMMAND ${BENCHMARK_NAME} ${BENCHMARK_ARGS})
-endfunction()
-
 kokkos_add_benchmark(PerformanceTest_InclusiveScan SOURCES test_inclusive_scan.cpp)
 kokkos_add_benchmark(PerformanceTest_Random SOURCES test_random.cpp)

lib/kokkos/algorithms/src/Kokkos_Random.hpp

@@ -85,7 +85,7 @@ namespace Kokkos {
       Pool(const execution_space& exec, uint64_t seed);
 
       //Initializing constructor
-      //Initialize Pool with seed as a starting seed with a pool_size of num_states using the 
+      //Initialize Pool with seed as a starting seed with a pool_size of num_states using the
       //specified execution space instance
       Pool(const execution_space& exec, uint64_t seed, uint64_t num_states);
 
@@ -611,11 +611,6 @@ struct Random_XorShift1024_UseCArrayState<Kokkos::Cuda> : std::false_type {};
 template <>
 struct Random_XorShift1024_UseCArrayState<Kokkos::HIP> : std::false_type {};
 #endif
-#ifdef KOKKOS_ENABLE_OPENMPTARGET
-template <>
-struct Random_XorShift1024_UseCArrayState<Kokkos::Experimental::OpenMPTarget>
-    : std::false_type {};
-#endif
 #ifdef KOKKOS_ENABLE_OPENACC
 template <>
 struct Random_XorShift1024_UseCArrayState<Kokkos::Experimental::OpenACC>
@@ -716,28 +711,6 @@ struct Random_UniqueIndex<Kokkos::Device<Kokkos::SYCL, MemorySpace>> {
 };
 #endif
 
-#ifdef KOKKOS_ENABLE_OPENMPTARGET
-template <class MemorySpace>
-struct Random_UniqueIndex<
-    Kokkos::Device<Kokkos::Experimental::OpenMPTarget, MemorySpace>> {
-  using locks_view_type =
-      View<int**,
-           Kokkos::Device<Kokkos::Experimental::OpenMPTarget, MemorySpace>>;
-  KOKKOS_FUNCTION
-  static int get_state_idx(const locks_view_type& locks) {
-    const int team_size = omp_get_num_threads();
-    int i               = omp_get_team_num() * team_size + omp_get_thread_num();
-    const int lock_size = locks.extent_int(0);
-
-    i %= lock_size;
-    while (Kokkos::atomic_compare_exchange(&locks(i, 0), 0, 1)) {
-      i = (i + 1) % lock_size;
-    }
-    return i;
-  }
-};
-#endif
-
 #ifdef KOKKOS_ENABLE_OPENACC
 template <class MemorySpace>
 struct Random_UniqueIndex<
@@ -934,12 +907,6 @@ class Random_XorShift64_Pool {
 
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
   KOKKOS_DEFAULTED_FUNCTION Random_XorShift64_Pool() = default;
-
-  KOKKOS_DEFAULTED_FUNCTION Random_XorShift64_Pool(
-      Random_XorShift64_Pool const&) = default;
-
-  KOKKOS_DEFAULTED_FUNCTION Random_XorShift64_Pool& operator=(
-      Random_XorShift64_Pool const&) = default;
 #else
   Random_XorShift64_Pool()   = default;
 #endif
@@ -1214,12 +1181,6 @@ class Random_XorShift1024_Pool {
 
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
   KOKKOS_DEFAULTED_FUNCTION Random_XorShift1024_Pool() = default;
-
-  KOKKOS_DEFAULTED_FUNCTION Random_XorShift1024_Pool(
-      Random_XorShift1024_Pool const&) = default;
-
-  KOKKOS_DEFAULTED_FUNCTION Random_XorShift1024_Pool& operator=(
-      Random_XorShift1024_Pool const&) = default;
 #else
   Random_XorShift1024_Pool() = default;
 #endif

lib/kokkos/algorithms/src/sorting/Kokkos_BinOpsPublicAPI.hpp

@@ -15,11 +15,7 @@ struct BinOp1D {
   double mul_   = {};
   double min_   = {};
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED BinOp1D() = default;
-#else
   BinOp1D() = delete;
-#endif
 
   // Construct BinOp with number of bins, minimum value and maximum value
   BinOp1D(int max_bins, typename KeyViewType::const_value_type min,
@@ -63,11 +59,7 @@ struct BinOp3D {
   double mul_[3]   = {};
   double min_[3]   = {};
 
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED BinOp3D() = default;
-#else
   BinOp3D() = delete;
-#endif
 
   BinOp3D(int max_bins[], typename KeyViewType::const_value_type min[],
           typename KeyViewType::const_value_type max[]) {

lib/kokkos/algorithms/src/sorting/Kokkos_BinSortPublicAPI.hpp

@@ -136,11 +136,7 @@ class BinSort {
   bool sort_within_bins;
 
  public:
-#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4
-  KOKKOS_DEPRECATED BinSort() = default;
-#else
   BinSort() = delete;
-#endif
 
   //----------------------------------------
   // Constructor: takes the keys, the binning_operator and optionally whether to