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[cp2k] Use fftw3 MKL by default when cp2k is compiled with mkl (#40671)

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Taillefumier Mathieu 2023-10-25 09:55:13 +02:00 committed by GitHub
parent e1da9339d9
commit 1ecb100e43
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1 changed files with 134 additions and 20 deletions
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var/spack/repos/builtin/packages/cp2k/cmake-fixes-2023.2.patch
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@ -1,10 +1,22 @@
From 1897cbf3e467dc765f733b09af041fe8f25fa906 Mon Sep 17 00:00:00 2001 From b75eb217115820059aba26d1ff1a8657e3841e7d Mon Sep 17 00:00:00 2001
From: Mathieu Taillefumier <mathieu.taillefumier@free.fr> From: Mathieu Taillefumier <mathieu.taillefumier@free.fr>
Date: Thu, 19 Oct 2023 12:21:50 +0200 Date: Mon, 23 Oct 2023 15:50:44 +0200
Subject: [PATCH] [cmake] fix for building gromacs and cp2k with cmake and spack Subject: [PATCH] cmake-fixes-2023.2
---
CMakeLists.txt | 63 +++++++-----
cmake/FindBlas.cmake | 174 +++++++++++++++++-----------------
cmake/FindLapack.cmake | 47 ++++-----
cmake/cp2k.pc.in | 19 ----
cmake/cp2kConfig.cmake.in | 195 ++++++++++++++++++++------------------
cmake/libcp2k.pc.in | 11 +++
src/CMakeLists.txt | 18 ++--
7 files changed, 276 insertions(+), 251 deletions(-)
delete mode 100644 cmake/cp2k.pc.in
create mode 100644 cmake/libcp2k.pc.in
diff --git a/CMakeLists.txt b/CMakeLists.txt diff --git a/CMakeLists.txt b/CMakeLists.txt
index 3f81c7b524..1b6c6a0636 100644 index 3f81c7b52..f2d85d033 100644
--- a/CMakeLists.txt --- a/CMakeLists.txt
+++ b/CMakeLists.txt +++ b/CMakeLists.txt
@@ -49,7 +49,8 @@ if(NOT DEFINED CMAKE_CUDA_STANDARD) @@ -49,7 +49,8 @@ if(NOT DEFINED CMAKE_CUDA_STANDARD)
@ -17,7 +29,18 @@ index 3f81c7b524..1b6c6a0636 100644
find_package(PkgConfig) find_package(PkgConfig)
@@ -115,8 +116,8 @@ cmake_dependent_option(CP2K_ENABLE_FFTW3_OPENMP_SUPPORT @@ -108,6 +109,10 @@ option(CP2K_USE_LIBXSMM "Use libxsmm for small gemms (supports x86 platforms)"
OFF)
option(CP2K_BUILD_DBCSR "Duild dbcsr at the same time than cp2k." OFF)
option(BUILD_SHARED_LIBS "Build cp2k shared library" ON)
+option(
+ CP2K_USE_FFTW3_WITH_MKL
+ "If set to ON use the original implementation of fftw3 instead of the MKL implementation."
+ OFF)
cmake_dependent_option(CP2K_ENABLE_ELPA_OPENMP_SUPPORT
"Enable elpa openmp support" ON "CP2K_USE_ELPA" OFF)
@@ -115,8 +120,8 @@ cmake_dependent_option(CP2K_ENABLE_FFTW3_OPENMP_SUPPORT
"Enable FFTW openmp support" ON "CP2K_USE_FFTW3" OFF) "Enable FFTW openmp support" ON "CP2K_USE_FFTW3" OFF)
cmake_dependent_option(CP2K_ENABLE_FFTW3_THREADS_SUPPORT cmake_dependent_option(CP2K_ENABLE_FFTW3_THREADS_SUPPORT
"Enable FFTW THREADS support" OFF "CP2K_USE_FFTW3" OFF) "Enable FFTW THREADS support" OFF "CP2K_USE_FFTW3" OFF)
@ -28,7 +51,71 @@ index 3f81c7b524..1b6c6a0636 100644
cmake_dependent_option( cmake_dependent_option(
DBCSR_USE_ACCEL DBCSR_USE_ACCEL
@@ -748,7 +749,7 @@ add_subdirectory(src) @@ -527,7 +532,7 @@ if(CP2K_USE_ACCEL MATCHES "CUDA")
endif()
set(CP2K_USE_CUDA ON)
- message(STATUS ``"-- CUDA compiler and libraries found")
+ message(STATUS "-- CUDA compiler and libraries found")
elseif(CP2K_USE_ACCEL MATCHES "HIP")
enable_language(HIP)
# Find hip
@@ -620,27 +625,36 @@ endif()
# FFTW3
+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(CP2K_USE_FFTW3_WITH_MKL OR NOT CP2K_BLAS_VENDOR MATCHES "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 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 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 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 fftw build system)."
+ )
+ endif()
+ # we use this variable later on to include the fftw target whenever mkl is
+ # found or not
+ set(CP2K_USE_FFTW3_ ON)
+ else()
+ message("-- Using the MKL implementation of FFTW3.")
endif()
endif()
@@ -748,7 +762,7 @@ add_subdirectory(src)
include(GNUInstallDirs) include(GNUInstallDirs)
get_target_property(CP2K_LIBS cp2k_link_libs INTERFACE_LINK_LIBRARIES) get_target_property(CP2K_LIBS cp2k_link_libs INTERFACE_LINK_LIBRARIES)
@ -37,19 +124,18 @@ index 3f81c7b524..1b6c6a0636 100644
message( message(
STATUS "--------------------------------------------------------------------") STATUS "--------------------------------------------------------------------")
@@ -1039,6 +1040,10 @@ install(FILES "${PROJECT_BINARY_DIR}/cp2kConfig.cmake" @@ -1039,6 +1053,9 @@ install(FILES "${PROJECT_BINARY_DIR}/cp2kConfig.cmake"
"${PROJECT_BINARY_DIR}/cp2kConfigVersion.cmake" "${PROJECT_BINARY_DIR}/cp2kConfigVersion.cmake"
DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/cp2k") DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/cp2k")
+install(FILES "${PROJECT_BINARY_DIR}/libcp2k.pc" +install(FILES "${PROJECT_BINARY_DIR}/libcp2k.pc"
+ DESTINATION "${CMAKE_INSTALL_LIBDIR}/pkgconfig") + DESTINATION "${CMAKE_INSTALL_LIBDIR}/pkgconfig")
+
+ +
install( install(
DIRECTORY "${PROJECT_SOURCE_DIR}/cmake" DIRECTORY "${PROJECT_SOURCE_DIR}/cmake"
DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/cp2k" DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/cp2k"
diff --git a/cmake/FindBlas.cmake b/cmake/FindBlas.cmake diff --git a/cmake/FindBlas.cmake b/cmake/FindBlas.cmake
index 6e5fb78240..335cbd964a 100644 index 6e5fb7824..335cbd964 100644
--- a/cmake/FindBlas.cmake --- a/cmake/FindBlas.cmake
+++ b/cmake/FindBlas.cmake +++ b/cmake/FindBlas.cmake
@@ -15,104 +15,108 @@ if(NOT @@ -15,104 +15,108 @@ if(NOT
@ -247,7 +333,7 @@ index 6e5fb78240..335cbd964a 100644
# having the fortran interface is usually enough. C, C++ and others languages # having the fortran interface is usually enough. C, C++ and others languages
# might require this information though # might require this information though
diff --git a/cmake/FindLapack.cmake b/cmake/FindLapack.cmake diff --git a/cmake/FindLapack.cmake b/cmake/FindLapack.cmake
index 966e0d78d3..77a1e04258 100644 index 966e0d78d..77a1e0425 100644
--- a/cmake/FindLapack.cmake --- a/cmake/FindLapack.cmake
+++ b/cmake/FindLapack.cmake +++ b/cmake/FindLapack.cmake
@@ -20,33 +20,34 @@ include(FindPackageHandleStandardArgs) @@ -20,33 +20,34 @@ include(FindPackageHandleStandardArgs)
@ -310,7 +396,7 @@ index 966e0d78d3..77a1e04258 100644
REQUIRED_VARS CP2K_LAPACK_LINK_LIBRARIES) REQUIRED_VARS CP2K_LAPACK_LINK_LIBRARIES)
diff --git a/cmake/cp2k.pc.in b/cmake/cp2k.pc.in diff --git a/cmake/cp2k.pc.in b/cmake/cp2k.pc.in
deleted file mode 100644 deleted file mode 100644
index 5b4a095660..0000000000 index 5b4a09566..000000000
--- a/cmake/cp2k.pc.in --- a/cmake/cp2k.pc.in
+++ /dev/null +++ /dev/null
@@ -1,19 +0,0 @@ @@ -1,19 +0,0 @@
@ -335,10 +421,10 @@ index 5b4a095660..0000000000
-#Libs.private: -L"${libdir}" @CP2K_LIBS@ -#Libs.private: -L"${libdir}" @CP2K_LIBS@
\ No newline at end of file \ No newline at end of file
diff --git a/cmake/cp2kConfig.cmake.in b/cmake/cp2kConfig.cmake.in diff --git a/cmake/cp2kConfig.cmake.in b/cmake/cp2kConfig.cmake.in
index a3acd47442..a9e0eb5a58 100644 index a3acd4744..1c310e19b 100644
--- a/cmake/cp2kConfig.cmake.in --- a/cmake/cp2kConfig.cmake.in
+++ b/cmake/cp2kConfig.cmake.in +++ b/cmake/cp2kConfig.cmake.in
@@ -5,112 +5,120 @@ @@ -5,112 +5,121 @@
#! SPDX-License-Identifier: GPL-2.0-or-later ! #! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------! #!-------------------------------------------------------------------------------------------------!
@ -405,9 +491,10 @@ index a3acd47442..a9e0eb5a58 100644
+ find_dependency(MPI REQUIRED) + find_dependency(MPI REQUIRED)
+ endif() + endif()
+ +
+ if(@CP2K_USE_FFTW3@) + if(@CP2K_USE_FFTW3@ OR @CP2K_USE_FFTW3_WITH_MKL@)
+ find_dependency(Fftw REQUIRED) + find_dependency(Fftw REQUIRED)
+ endif() + endif()
+
+ # QUIP + # QUIP
+ if(@CP2K_USE_QUIP@) + if(@CP2K_USE_QUIP@)
+ find_dependency(Quip REQUIRED) + find_dependency(Quip REQUIRED)
@ -554,7 +641,7 @@ index a3acd47442..a9e0eb5a58 100644
-include("${CMAKE_CURRENT_LIST_DIR}/cp2kTargets.cmake") -include("${CMAKE_CURRENT_LIST_DIR}/cp2kTargets.cmake")
diff --git a/cmake/libcp2k.pc.in b/cmake/libcp2k.pc.in diff --git a/cmake/libcp2k.pc.in b/cmake/libcp2k.pc.in
new file mode 100644 new file mode 100644
index 0000000000..618af55e28 index 000000000..618af55e2
--- /dev/null --- /dev/null
+++ b/cmake/libcp2k.pc.in +++ b/cmake/libcp2k.pc.in
@@ -0,0 +1,11 @@ @@ -0,0 +1,11 @@
@ -570,19 +657,41 @@ index 0000000000..618af55e28
+Cflags: -I"${includedir}/cp2k" -I"${includedir}/cp2k/@CMAKE_Fortran_COMPILER_ID@-@CMAKE_Fortran_COMPILER_VERSION@" +Cflags: -I"${includedir}/cp2k" -I"${includedir}/cp2k/@CMAKE_Fortran_COMPILER_ID@-@CMAKE_Fortran_COMPILER_VERSION@"
+Libs: -L"${libdir}" -lcp2k +Libs: -L"${libdir}" -lcp2k
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index dbc955885e..e003d4f88d 100644 index dbc955885..1178101ad 100644
--- a/src/CMakeLists.txt --- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt +++ b/src/CMakeLists.txt
@@ -1536,9 +1536,9 @@ 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_ENABLE_FFTW3_THREADS_SUPPORT}>,$<BOOL:${CP2K_USE_FFTW3_}>>:CP2K::FFTW3::fftw3_threads>
+ $<$<AND:$<BOOL:${CP2K_ENABLE_FFTW3_OPENMP_SUPPORT}>,$<BOOL:${CP2K_USE_FFTW3_}>>:CP2K::FFTW3::fftw3_omp>
$<$<BOOL:${CP2K_USE_SPLA}>:SPLA::spla>
$<$<BOOL:${CP2K_USE_LIBINT2}>:CP2K::Libint2::int2>
$<$<BOOL:${CP2K_USE_TORCH}>:${TORCH_LIBRARIES}>
@@ -1555,7 +1555,7 @@ target_compile_definitions( @@ -1555,7 +1555,7 @@ target_compile_definitions(
cp2k cp2k
PUBLIC $<$<BOOL:${CP2K_USE_MPI}>:__parallel> PUBLIC $<$<BOOL:${CP2K_USE_MPI}>:__parallel>
$<$<BOOL:${CP2K_USE_MPI}>:__SCALAPACK> $<$<BOOL:${CP2K_USE_MPI}>:__SCALAPACK>
- $<$<BOOL:${CP2K_ENABLE_F08_MPI}>:__MPI_08> - $<$<BOOL:${CP2K_ENABLE_F08_MPI}>:__MPI_08>
+ $<$<BOOL:${CP2K_USE_MPI_F08}>:__MPI_08> + $<$<BOOL:${CP2K_USE_MPI_F08}>:__MPI_F08>
__COMPILE_DATE=\"${CP2K_TIMESTAMP}\" __COMPILE_DATE=\"${CP2K_TIMESTAMP}\"
__COMPILE_HOST=\"${CP2K_HOST_NAME}\" __COMPILE_HOST=\"${CP2K_HOST_NAME}\"
__COMPILE_REVISION=\"${CP2K_GIT_HASH}\" __COMPILE_REVISION=\"${CP2K_GIT_HASH}\"
@@ -1774,12 +1774,12 @@ install( @@ -1577,7 +1577,7 @@ 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:${CP2K_USE_LIBTORCH}>:__LIBTORCH>
@@ -1774,12 +1774,14 @@ install(
EXPORT cp2k_targets EXPORT cp2k_targets
FILE cp2kTargets.cmake FILE cp2kTargets.cmake
NAMESPACE cp2k:: NAMESPACE cp2k::
@ -590,11 +699,16 @@ index dbc955885e..e003d4f88d 100644
+ DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/${PROJECT_NAME}") + DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/${PROJECT_NAME}")
-install(FILES start/libcp2k.h DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/cp2k") -install(FILES start/libcp2k.h DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/cp2k")
+install(FILES start/libcp2k.h DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/${PROJECT_NAME}") +install(FILES start/libcp2k.h
+ DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/${PROJECT_NAME}")
install( install(
DIRECTORY "${PROJECT_BINARY_DIR}/src/mod_files" DIRECTORY "${PROJECT_BINARY_DIR}/src/mod_files"
- DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/cp2k" - DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/cp2k"
+ DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/${PROJECT_NAME}/${CMAKE_Fortran_COMPILER_ID}-${CMAKE_Fortran_COMPILER_VERSION}" + DESTINATION
+ "${CMAKE_INSTALL_INCLUDEDIR}/${PROJECT_NAME}/${CMAKE_Fortran_COMPILER_ID}-${CMAKE_Fortran_COMPILER_VERSION}"
FILES_MATCHING FILES_MATCHING
PATTERN "*.mod") PATTERN "*.mod")
--
2.41.0