mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 14:15:19 -04:00
Use MKL implementation of fftw3 by default when mkl is found
This commit is contained in:
Taillefumier Mathieu
GitHub
parent
01090ebf07
commit
3302655999
6 changed files with 43 additions and 32 deletions
|
|
@ -114,7 +114,10 @@ option(CP2K_USE_METIS "enable metis library support" OFF)
|
|||
option(CP2K_USE_LIBXSMM "Use libxsmm for small gemms (supports x86 platforms)"
|
||||
OFF)
|
||||
option(BUILD_SHARED_LIBS "Build cp2k shared library" ON)
|
||||
|
||||
option(
|
||||
CP2K_USE_FFTW3_WITH_MKL
|
||||
"MKL has its own compatible implementation of the fftw. This option when ON will use the original implementation of the fftw library"
|
||||
OFF)
|
||||
cmake_dependent_option(CP2K_ENABLE_ELPA_OPENMP_SUPPORT
|
||||
"Enable elpa openmp support" ON "CP2K_USE_ELPA" OFF)
|
||||
cmake_dependent_option(CP2K_ENABLE_FFTW3_OPENMP_SUPPORT
|
||||
|
|
@ -577,27 +580,35 @@ endif()
|
|||
|
||||
# FFTW3
|
||||
|
||||
# we set this variable to ON when we want fftw3 support (with or without MKL).
|
||||
set(CP2K_USE_FFTW3_ OFF)
|
||||
if(CP2K_USE_FFTW3)
|
||||
find_package(Fftw REQUIRED)
|
||||
if(CP2K_ENABLE_FFTW3_THREADS_SUPPORT AND CP2K_ENABLE_FFTW3_OPENMP_SUPPORT)
|
||||
message(
|
||||
FATAL_ERROR
|
||||
"Fftw3 threads and openmp supports can not be used at the same time")
|
||||
endif()
|
||||
if(NOT CP2K_BLAS_VENDOR MATCHES "MKL" OR CP2K_USE_FFTW3_WITH_MKL)
|
||||
find_package(Fftw REQUIRED)
|
||||
if(CP2K_ENABLE_FFTW3_THREADS_SUPPORT AND CP2K_ENABLE_FFTW3_OPENMP_SUPPORT)
|
||||
message(
|
||||
FATAL_ERROR
|
||||
"Fftw3 threads and openmp supports can not be used at the same time")
|
||||
endif()
|
||||
|
||||
if((CP2K_ENABLE_FFTW3_THREADS_SUPPORT) AND (NOT TARGET
|
||||
cp2k::FFTW3::fftw3_threads))
|
||||
message(
|
||||
FATAL_ERROR
|
||||
"fftw3 was compiled without multithreading support (--enable-threads option in the fftw build system)."
|
||||
)
|
||||
endif()
|
||||
if((CP2K_ENABLE_FFTW3_THREADS_SUPPORT) AND (NOT TARGET
|
||||
cp2k::FFTW3::fftw3_threads))
|
||||
message(
|
||||
FATAL_ERROR
|
||||
"fftw3 was compiled without multithreading support (--enable-threads option in the fftw build system)."
|
||||
)
|
||||
endif()
|
||||
|
||||
if((CP2K_ENABLE_FFTW3_OPENMP_SUPPORT) AND (NOT TARGET cp2k::FFTW3::fftw3_omp))
|
||||
message(
|
||||
FATAL_ERROR
|
||||
"fftw3 was compiled without openmp support (--enable-openmp option in the fftw build system)."
|
||||
)
|
||||
if((CP2K_ENABLE_FFTW3_OPENMP_SUPPORT) AND (NOT TARGET cp2k::FFTW3::fftw3_omp
|
||||
))
|
||||
message(
|
||||
FATAL_ERROR
|
||||
"fftw3 was compiled without openmp support (--enable-openmp option in the fftw build system)."
|
||||
)
|
||||
endif()
|
||||
set(CP2K_USE_FFTW3_ ON)
|
||||
else()
|
||||
message("-- Using the MKL implementation of FFTW3.")
|
||||
endif()
|
||||
endif()
|
||||
|
||||
|
|
|
|||
|
|
@ -23,7 +23,7 @@ if(NOT TARGET cp2k::cp2k)
|
|||
set(CP2K_BLAS_LINK_LIBRARIES @CP2K_BLAS_LINK_LIBRARIES@)
|
||||
set(CP2K_LAPACK_LINK_LIBRARIES @CP2K_LAPACK_LINK_LIBRARIES@)
|
||||
set(CP2K_SCALAPACK_LINK_LIBRARIES @CP2K_SCALAPACK_LINK_LIBRARIES@)
|
||||
|
||||
set(CP2K_USE_FFTW3_WITH_MKL @CP2K_USE_FFTW3_WITH_MKL@)
|
||||
set(CP2K_CONFIG_PACKAGE ON)
|
||||
find_dependency(Lapack REQUIRED)
|
||||
|
||||
|
|
@ -67,7 +67,7 @@ if(NOT TARGET cp2k::cp2k)
|
|||
find_dependency(MPI REQUIRED)
|
||||
endif()
|
||||
|
||||
if(@CP2K_USE_FFTW3@)
|
||||
if(@CP2K_USE_FFTW3_@)
|
||||
find_dependency(Fftw REQUIRED)
|
||||
endif()
|
||||
# QUIP
|
||||
|
|
|
|||
|
|
@ -456,8 +456,6 @@ if(MKL_FOUND)
|
|||
unset(__mkl_scalapack_lib)
|
||||
unset(__mkl_scalapack_inc)
|
||||
set(CP2K_BLAS_VENDOR "MKL")
|
||||
set(CP2K_MKL_SCALAPACK_VENDOR TRUE)
|
||||
mark_as_advanced(CP2K_BLAS_VENDOR)
|
||||
mark_as_advanced(CP2K_MKL_FOUND)
|
||||
mark_as_advanced(CP2K_MKL_SCALAPACK_VENDOR)
|
||||
endif()
|
||||
|
|
|
|||
|
|
@ -98,7 +98,6 @@ if(CP2K_LIBSCI_FOUND)
|
|||
endif()
|
||||
|
||||
set(CP2K_BLAS_VENDOR "SCI")
|
||||
|
||||
endif()
|
||||
|
||||
# prevent clutter in cache
|
||||
|
|
|
|||
|
|
@ -1550,9 +1550,9 @@ target_link_libraries(
|
|||
$<$<BOOL:${CP2K_USE_SPGLIB}>:cp2k::LIBSPG::libspg>
|
||||
$<$<BOOL:${CP2K_USE_LIBXC}>:cp2k::Libxc::xc>
|
||||
$<$<BOOL:${CP2K_USE_ELPA}>:cp2k::ELPA::elpa>
|
||||
$<$<BOOL:${CP2K_USE_FFTW3}>:cp2k::FFTW3::fftw3>
|
||||
$<$<BOOL:${CP2K_ENABLE_FFTW3_THREADS_SUPPORT}>:cp2k::FFTW3::fftw3_threads>
|
||||
$<$<BOOL:${CP2K_ENABLE_FFTW3_OPENMP_SUPPORT}>:cp2k::FFTW3::fftw3_omp>
|
||||
$<$<BOOL:${CP2K_USE_FFTW3_}>:cp2k::FFTW3::fftw3>
|
||||
$<$<AND:$<BOOL:${CP2K_USE_FFTW3_}>,$<BOOL:${CP2K_ENABLE_FFTW3_THREADS_SUPPORT}>>:cp2k::FFTW3::fftw3_threads>
|
||||
$<$<AND:$<BOOL:${CP2K_USE_FFTW3_}>,$<BOOL:${CP2K_ENABLE_FFTW3_OPENMP_SUPPORT}>>:cp2k::FFTW3::fftw3_omp>
|
||||
$<$<BOOL:${CP2K_USE_SPLA}>:SPLA::spla>
|
||||
$<$<BOOL:${CP2K_USE_LIBINT2}>:cp2k::Libint2::int2>
|
||||
$<$<BOOL:${CP2K_USE_TORCH}>:${TORCH_LIBRARIES}>
|
||||
|
|
@ -1560,7 +1560,8 @@ target_link_libraries(
|
|||
$<$<BOOL:${CP2K_USE_COSMA}>:cosma::cosma>
|
||||
DBCSR::dbcsr
|
||||
$<$<BOOL:${CP2K_USE_MPI}>:cp2k::SCALAPACK::scalapack>
|
||||
cp2k_linalg_libs)
|
||||
cp2k_linalg_libs
|
||||
$<$<AND:$<CONFIG:COVERAGE>,$<Fortran_COMPILER_ID:GNU>>:gcov>)
|
||||
|
||||
string(TIMESTAMP CP2K_TIMESTAMP "%Y-%m-%d %H:%M:%S")
|
||||
|
||||
|
|
@ -1569,7 +1570,7 @@ target_compile_definitions(
|
|||
cp2k
|
||||
PUBLIC $<$<BOOL:${CP2K_USE_MPI}>:__parallel>
|
||||
$<$<BOOL:${CP2K_USE_MPI}>:__SCALAPACK>
|
||||
$<$<BOOL:${CP2K_USE_F08_MPI}>:__MPI_F08>
|
||||
$<$<BOOL:${CP2K_USE_MPI_F08}>:__MPI_F08>
|
||||
__COMPILE_DATE=\"${CP2K_TIMESTAMP}\"
|
||||
__COMPILE_HOST=\"${CP2K_HOST_NAME}\"
|
||||
__COMPILE_REVISION=\"${CP2K_GIT_HASH}\"
|
||||
|
|
@ -1591,7 +1592,7 @@ target_compile_definitions(
|
|||
$<$<BOOL:${CP2K_USE_SPLA_GEMM_OFFLOADING}>:__OFFLOAD_GEMM>
|
||||
$<$<BOOL:${CP2K_USE_ELPA}>:__ELPA>
|
||||
$<$<BOOL:${CP2K_USE_LIBXC}>:__LIBXC>
|
||||
$<$<BOOL:${CP2K_USE_FFTW3}>:__FFTW3>
|
||||
$<$<BOOL:${CP2K_USE_FFTW3_}>:__FFTW3>
|
||||
$<$<BOOL:${CP2K_USE_LIBINT2}>:__LIBINT>
|
||||
$<$<BOOL:${CP2K_USE_PEXSI}>:__LIBPEXSI>
|
||||
$<$<BOOL:${CP2K_USE_LIBTORCH}>:__LIBTORCH>
|
||||
|
|
@ -1752,7 +1753,10 @@ foreach(__app grid_miniapp grid_unittest dbm_miniapp)
|
|||
$<$<BOOL:${CP2K_USE_CUDA}>:${CMAKE_CUDA_INCLUDE_DIRECTORIES}>
|
||||
$<$<BOOL:${CP2K_USE_HIP}>:${CMAKE_HIP_INCLUDE_DIRECTORIES}>)
|
||||
|
||||
target_link_libraries(${__app} PUBLIC cp2k_linalg_libs m)
|
||||
target_link_libraries(
|
||||
${__app}
|
||||
PUBLIC cp2k_linalg_libs
|
||||
$<$<AND:$<CONFIG:COVERAGE>,$<Fortran_COMPILER_ID:GNU>>:gcov> m)
|
||||
endforeach()
|
||||
|
||||
# ##############################################################################
|
||||
|
|
|
|||
|
|
@ -28,7 +28,6 @@ if ! cmake \
|
|||
-DCP2K_USE_LIBXC=ON \
|
||||
-DCP2K_USE_LIBTORCH=OFF \
|
||||
-DCP2K_USE_MPI=ON \
|
||||
-DCP2K_USE_MPI_F08=ON \
|
||||
-DCP2K_ENABLE_REGTESTS=ON \
|
||||
.. &> ./cmake.log; then
|
||||
tail -n 100 cmake.log
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue