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Merge pull request #3680 from akohlmey/cmake-fixup-linking

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Address double linking issue with Kokkos libraries
This commit is contained in:
Axel Kohlmeyer
2023-03-10 19:07:55 -05:00
committed by GitHub
parent 41c5ba98ab b21d915a7c
commit d28c3cf674
3 changed files with 22 additions and 17 deletions
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5
cmake/CMakeLists.txt
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@ -538,7 +538,10 @@ set(CMAKE_TUNE_FLAGS "${CMAKE_TUNE_DEFAULT}" CACHE STRING "Compiler and machine
separate_arguments(CMAKE_TUNE_FLAGS) separate_arguments(CMAKE_TUNE_FLAGS)
foreach(_FLAG ${CMAKE_TUNE_FLAGS}) foreach(_FLAG ${CMAKE_TUNE_FLAGS})
target_compile_options(lammps PRIVATE ${_FLAG}) 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() endforeach()
######################################################################## ########################################################################
# Basic system tests (standard libraries, headers, functions, types) # # Basic system tests (standard libraries, headers, functions, types) #

3
cmake/Modules/Packages/KOKKOS.cmake
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@ -72,13 +72,11 @@ if(DOWNLOAD_KOKKOS)
set_target_properties(LAMMPS::KOKKOSCONTAINERS PROPERTIES set_target_properties(LAMMPS::KOKKOSCONTAINERS PROPERTIES
IMPORTED_LOCATION "${INSTALL_DIR}/lib/libkokkoscontainers.a") IMPORTED_LOCATION "${INSTALL_DIR}/lib/libkokkoscontainers.a")
target_link_libraries(lammps PRIVATE LAMMPS::KOKKOSCORE LAMMPS::KOKKOSCONTAINERS) 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::KOKKOSCORE kokkos_build)
add_dependencies(LAMMPS::KOKKOSCONTAINERS kokkos_build) add_dependencies(LAMMPS::KOKKOSCONTAINERS kokkos_build)
elseif(EXTERNAL_KOKKOS) elseif(EXTERNAL_KOKKOS)
find_package(Kokkos 3.7.01 REQUIRED CONFIG) find_package(Kokkos 3.7.01 REQUIRED CONFIG)
target_link_libraries(lammps PRIVATE Kokkos::kokkos) target_link_libraries(lammps PRIVATE Kokkos::kokkos)
target_link_libraries(lmp PRIVATE Kokkos::kokkos)
else() else()
set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)
set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos) set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)
@ -98,7 +96,6 @@ else()
${LAMMPS_LIB_KOKKOS_BIN_DIR}) ${LAMMPS_LIB_KOKKOS_BIN_DIR})
target_include_directories(lammps PRIVATE ${Kokkos_INCLUDE_DIRS}) target_include_directories(lammps PRIVATE ${Kokkos_INCLUDE_DIRS})
target_link_libraries(lammps PRIVATE kokkos) target_link_libraries(lammps PRIVATE kokkos)
target_link_libraries(lmp PRIVATE kokkos)
if(BUILD_SHARED_LIBS_WAS_ON) if(BUILD_SHARED_LIBS_WAS_ON)
set(BUILD_SHARED_LIBS ON) set(BUILD_SHARED_LIBS ON)
endif() endif()

31
src/main.cpp
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@ -13,9 +13,8 @@
#include "lammps.h" #include "lammps.h"
#include "accelerator_kokkos.h"
#include "input.h" #include "input.h"
#include "lmppython.h" #include "library.h"
#if defined(LAMMPS_EXCEPTIONS) #if defined(LAMMPS_EXCEPTIONS)
#include "exceptions.h" #include "exceptions.h"
@ -35,6 +34,13 @@
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
// for convenience
static void finalize()
{
lammps_kokkos_finalize();
lammps_python_finalize();
}
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
main program to drive LAMMPS main program to drive LAMMPS
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
@ -42,7 +48,6 @@ using namespace LAMMPS_NS;
int main(int argc, char **argv) int main(int argc, char **argv)
{ {
MPI_Init(&argc, &argv); MPI_Init(&argc, &argv);
MPI_Comm lammps_comm = MPI_COMM_WORLD; MPI_Comm lammps_comm = MPI_COMM_WORLD;
#if defined(LMP_MDI) #if defined(LMP_MDI)
@ -76,19 +81,21 @@ int main(int argc, char **argv)
lammps->input->file(); lammps->input->file();
delete lammps; delete lammps;
} catch (LAMMPSAbortException &ae) { } catch (LAMMPSAbortException &ae) {
KokkosLMP::finalize(); finalize();
Python::finalize();
MPI_Abort(ae.universe, 1); MPI_Abort(ae.universe, 1);
} catch (LAMMPSException &) { } catch (LAMMPSException &) {
KokkosLMP::finalize(); finalize();
Python::finalize();
MPI_Barrier(lammps_comm); MPI_Barrier(lammps_comm);
MPI_Finalize(); MPI_Finalize();
exit(1); exit(1);
} catch (fmt::format_error &fe) { } catch (fmt::format_error &fe) {
fprintf(stderr, "fmt::format_error: %s\n", fe.what()); fprintf(stderr, "fmt::format_error: %s\n", fe.what());
KokkosLMP::finalize(); finalize();
Python::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); MPI_Abort(MPI_COMM_WORLD, 1);
exit(1); exit(1);
} }
@ -99,14 +106,12 @@ int main(int argc, char **argv)
delete lammps; delete lammps;
} catch (fmt::format_error &fe) { } catch (fmt::format_error &fe) {
fprintf(stderr, "fmt::format_error: %s\n", fe.what()); fprintf(stderr, "fmt::format_error: %s\n", fe.what());
KokkosLMP::finalize(); finalize();
Python::finalize();
MPI_Abort(MPI_COMM_WORLD, 1); MPI_Abort(MPI_COMM_WORLD, 1);
exit(1); exit(1);
} }
#endif #endif
KokkosLMP::finalize(); finalize();
Python::finalize();
MPI_Barrier(lammps_comm); MPI_Barrier(lammps_comm);
MPI_Finalize(); MPI_Finalize();
} }