diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index a6956f5f5d..41229e9cd6 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -538,7 +538,10 @@ set(CMAKE_TUNE_FLAGS "${CMAKE_TUNE_DEFAULT}" CACHE STRING "Compiler and machine separate_arguments(CMAKE_TUNE_FLAGS) foreach(_FLAG ${CMAKE_TUNE_FLAGS}) target_compile_options(lammps PRIVATE ${_FLAG}) - target_compile_options(lmp PRIVATE ${_FLAG}) + # skip these flags when linking the main executable + if(NOT (("${_FLAG}" STREQUAL "-Xcudafe") OR (("${_FLAG}" STREQUAL "--diag_suppress=unrecognized_pragma")))) + target_compile_options(lmp PRIVATE ${_FLAG}) + endif() endforeach() ######################################################################## # Basic system tests (standard libraries, headers, functions, types) # diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index b4eb227d61..00486e73db 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -72,13 +72,11 @@ if(DOWNLOAD_KOKKOS) set_target_properties(LAMMPS::KOKKOSCONTAINERS PROPERTIES IMPORTED_LOCATION "${INSTALL_DIR}/lib/libkokkoscontainers.a") target_link_libraries(lammps PRIVATE LAMMPS::KOKKOSCORE LAMMPS::KOKKOSCONTAINERS) - target_link_libraries(lmp PRIVATE LAMMPS::KOKKOSCORE LAMMPS::KOKKOSCONTAINERS) add_dependencies(LAMMPS::KOKKOSCORE kokkos_build) add_dependencies(LAMMPS::KOKKOSCONTAINERS kokkos_build) elseif(EXTERNAL_KOKKOS) find_package(Kokkos 3.7.01 REQUIRED CONFIG) target_link_libraries(lammps PRIVATE Kokkos::kokkos) - target_link_libraries(lmp PRIVATE Kokkos::kokkos) else() set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos) @@ -98,7 +96,6 @@ else() ${LAMMPS_LIB_KOKKOS_BIN_DIR}) target_include_directories(lammps PRIVATE ${Kokkos_INCLUDE_DIRS}) target_link_libraries(lammps PRIVATE kokkos) - target_link_libraries(lmp PRIVATE kokkos) if(BUILD_SHARED_LIBS_WAS_ON) set(BUILD_SHARED_LIBS ON) endif() diff --git a/src/main.cpp b/src/main.cpp index e263938e57..e3e304a0d4 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -13,9 +13,8 @@ #include "lammps.h" -#include "accelerator_kokkos.h" #include "input.h" -#include "lmppython.h" +#include "library.h" #if defined(LAMMPS_EXCEPTIONS) #include "exceptions.h" @@ -35,6 +34,13 @@ using namespace LAMMPS_NS; +// for convenience +static void finalize() +{ + lammps_kokkos_finalize(); + lammps_python_finalize(); +} + /* ---------------------------------------------------------------------- main program to drive LAMMPS ------------------------------------------------------------------------- */ @@ -42,7 +48,6 @@ using namespace LAMMPS_NS; int main(int argc, char **argv) { MPI_Init(&argc, &argv); - MPI_Comm lammps_comm = MPI_COMM_WORLD; #if defined(LMP_MDI) @@ -76,19 +81,21 @@ int main(int argc, char **argv) lammps->input->file(); delete lammps; } catch (LAMMPSAbortException &ae) { - KokkosLMP::finalize(); - Python::finalize(); + finalize(); MPI_Abort(ae.universe, 1); } catch (LAMMPSException &) { - KokkosLMP::finalize(); - Python::finalize(); + finalize(); MPI_Barrier(lammps_comm); MPI_Finalize(); exit(1); } catch (fmt::format_error &fe) { fprintf(stderr, "fmt::format_error: %s\n", fe.what()); - KokkosLMP::finalize(); - Python::finalize(); + finalize(); + MPI_Abort(MPI_COMM_WORLD, 1); + exit(1); + } catch (std::exception &e) { + fprintf(stderr, "Exception: %s\n", e.what()); + finalize(); MPI_Abort(MPI_COMM_WORLD, 1); exit(1); } @@ -99,14 +106,12 @@ int main(int argc, char **argv) delete lammps; } catch (fmt::format_error &fe) { fprintf(stderr, "fmt::format_error: %s\n", fe.what()); - KokkosLMP::finalize(); - Python::finalize(); + finalize(); MPI_Abort(MPI_COMM_WORLD, 1); exit(1); } #endif - KokkosLMP::finalize(); - Python::finalize(); + finalize(); MPI_Barrier(lammps_comm); MPI_Finalize(); }