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CMakeLists.txt
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CMakeLists.txt
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#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!
cmake_minimum_required(VERSION 3.22)
# include our cmake snippets
set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
# =================================================================================================
# REQUIRE OUT-OF-SOURCE BUILDS
file(TO_CMAKE_PATH "${PROJECT_BINARY_DIR}/CMakeLists.txt" LOC_PATH)
if(EXISTS "${LOC_PATH}")
message(
FATAL_ERROR
"You cannot build in a source directory (or any directory with a CMakeLists.txt file). Please make a build subdirectory."
)
endif()
# =================================================================================================
# PROJECT AND VERSION
include(CMakeDependentOption)
include(GitSubmodule)
include(CustomTargets)
cmake_policy(SET CMP0048 NEW)
if(POLICY CMP0144)
cmake_policy(SET CMP0144 NEW)
endif()
# !!! Keep version in sync with cp2k_info.F !!!
project(
cp2k
DESCRIPTION "CP2K"
HOMEPAGE_URL "https://www.cp2k.org"
VERSION "2024.1"
LANGUAGES Fortran C CXX)
list(APPEND CMAKE_MODULE_PATH "${PROJECT_SOURCE_DIR}/cmake/modules")
if(NOT DEFINED CMAKE_CUDA_STANDARD)
set(CMAKE_CUDA_STANDARD 11)
set(CMAKE_CUDA_STANDARD_REQUIRED ON)
endif()
# set language and standard
set(CMAKE_CXX_STANDARD 14)
set(CMAKE_C_STANDARD 11)
# remove NDEBUG flag
string(REPLACE "-DNDEBUG" "" CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
string(REPLACE "-DNDEBUG" "" CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
string(REPLACE "-DNDEBUG" "" CMAKE_Fortran_FLAGS_RELEASE
${CMAKE_Fortran_FLAGS_RELEASE})
string(REPLACE "-DNDEBUG" "" CMAKE_C_FLAGS_RELWITHDEBINFO
${CMAKE_C_FLAGS_RELWITHDEBINFO})
string(REPLACE "-DNDEBUG" "" CMAKE_CXX_FLAGS_RELWITHDEBINFO
${CMAKE_CXX_FLAGS_RELWITHDEBINFO})
string(REPLACE "-DNDEBUG" "" CMAKE_Fortran_FLAGS_RELWITHDEBINFO
${CMAKE_Fortran_FLAGS_RELWITHDEBINFO})
string(REPLACE "-DNDEBUG" "" CMAKE_C_FLAGS_MINSIZEREL
${CMAKE_C_FLAGS_MINSIZEREL})
string(REPLACE "-DNDEBUG" "" CMAKE_CXX_FLAGS_MINSIZEREL
${CMAKE_CXX_FLAGS_MINSIZEREL})
string(REPLACE "-DNDEBUG" "" CMAKE_Fortran_FLAGS_MINSIZEREL
${CMAKE_Fortran_FLAGS_MINSIZEREL})
find_package(PkgConfig)
# ##############################################################################
# Define the paths for static libraries and executables
# ##############################################################################
set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY
${cp2k_BINARY_DIR}/lib
CACHE PATH "Single output directory for building all libraries.")
# Search for rocm in common locations
foreach(__var ROCM_ROOT CRAY_ROCM_ROOT ORNL_ROCM_ROOT CRAY_ROCM_PREFIX
ROCM_PREFIX CRAY_ROCM_DIR)
if($ENV{${__var}})
list(APPEND CMAKE_PREFIX_PATH $ENV{__var})
set(ROCM_PATH
$ENV{__var}
CACHE PATH "Path to ROCm installation")
endif()
endforeach()
# =================================================================================================
# OPTIONS
# option(CP2K_BUILD_DBCSR "Build dbcsr before building cp2k" OFF)
option(CP2K_ENABLE_REGTESTS
"Enable installation of the binaries for running regtests afterwards"
OFF)
option(CMAKE_POSITION_INDEPENDENT_CODE "Enable position independent code" ON)
option(CP2K_ENABLE_CONSISTENCY_CHECKS
"Check that the list of compiled files and files contained in src match"
OFF)
option(CP2K_DEBUG_MODE "Enable several additional options for debugging cp2k."
OFF)
option(CP2K_USE_DFTD4 "Enable dispersion coorections DFTD4" OFF)
option(CP2K_USE_SIRIUS "Enable plane wave dft calculations with sirius" OFF)
option(CP2K_USE_FFTW3 "Use fftw3 for the calculating fast fourier transforms"
ON)
option(CP2K_USE_MPI "Enable MPI support" ON)
option(CP2K_USE_ELPA "Enable elpa support" OFF)
option(CP2K_USE_PEXSI "Enable pexsi support" OFF)
option(CP2K_USE_SUPERLU "Enable superlu support" OFF)
option(CP2K_USE_COSMA "COSMA is a drop in replacement of scalapack dgemm" OFF)
option(CP2K_USE_LIBINT2 "Enable libint2 support" OFF)
option(CP2K_USE_PLUMED "Enable plumed2 support" OFF)
option(CP2K_USE_VORI "Enable libvori support" OFF)
option(CP2K_USE_PEXSI "Enable pexsi support" OFF)
option(CP2K_USE_QUIP "Enable quip support" OFF)
option(CP2K_USE_SPGLIB "Enable spglib support" OFF)
option(CP2K_USE_LIBXC "Enable libxc support" OFF)
option(CP2K_USE_LIBTORCH "Enable libtorch support" OFF)
option(CP2K_USE_STATIC_BLAS "Link against static version of BLAS/LAPACK" OFF)
option(CP2K_USE_SPLA
"Use SPLA offloading gemm feature to the GPU if it is beneficial. " OFF)
option(CP2K_USE_METIS "enable metis library support" OFF)
option(
CP2K_USE_DLAF
"Use DLA-Future for Cholesky decompositions and the solution of eigenvalue problems"
OFF)
option(CP2K_USE_LIBXSMM "Use libxsmm for small gemms (supports x86 platforms)"
OFF)
# option(CP2K_USE_LIBGRPP "Use libgrpp" 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
"Enable FFTW openmp support" ON "CP2K_USE_FFTW3" OFF)
cmake_dependent_option(CP2K_ENABLE_FFTW3_THREADS_SUPPORT
"Enable FFTW THREADS support" OFF "CP2K_USE_FFTW3" OFF)
cmake_dependent_option(CP2K_USE_MPI_F08 "Enable MPI Fortran 2008 interface" OFF
"CP2K_USE_MPI" OFF)
cmake_dependent_option(
CP2K_USE_CUSOLVER_MP
"Use Nvidia gpu accelerated eigensolver. Only active when CUDA is ON" OFF
"CP2K_USE_ACCEL MATCHES \"CUDA\"" OFF)
set(CP2K_BLAS_VENDOR
"auto"
CACHE STRING "Blas library for computations on host")
set(CP2K_SCALAPACK_VENDOR_LIST "MKL" "SCI" "GENERIC")
set(CP2K_SCALAPACK_VENDOR
"GENERIC"
CACHE STRING "scalapack vendor/generic backend")
set_property(CACHE CP2K_SCALAPACK_VENDOR PROPERTY STRINGS
${CP2K_SCALAPACK_VENDOR_LIST})
if(NOT ${CP2K_SCALAPACK_VENDOR} IN_LIST CP2K_SCALAPACK_VENDOR_LIST)
message(FATAL_ERROR "Invalid scalapack vendor backend")
endif()
set(CP2K_BUILD_OPTIONS_LIST "CUSTOM" "DEFAULT" "MINIMAL" "FULL" "SERIAL")
set(CP2K_BUILD_OPTIONS
"CUSTOM"
CACHE
STRING
"Build cp2k with a predefined set of dependencies. The default setting is full user control"
)
set_property(CACHE CP2K_BUILD_OPTIONS PROPERTY STRINGS
${CP2K_BUILD_OPTIONS_LIST})
set(CP2K_DATA_DIR
"default"
CACHE STRING "Set the location for cp2k data")
string(TOUPPER ${CP2K_BUILD_OPTIONS} cp2k_build_options_up)
if(NOT ${cp2k_build_options_up} IN_LIST CP2K_BUILD_OPTIONS_LIST)
message(FATAL_ERROR "Invalid value for cp2k build options")
endif()
if(${cp2k_build_options_up} STREQUAL "MINIMAL")
set(CP2K_USE_FFTW3 ON)
set(CP2K_USE_MPI ON)
endif()
if(${cp2k_build_options_up} STREQUAL "FULL")
set(CP2K_USE_FFTW3 ON)
set(CP2K_USE_MPI ON)
set(CP2K_USE_DFTD4 ON)
set(CP2K_USE_SIRIUS ON)
set(CP2K_USE_LIBXSMM ON)
set(CP2K_USE_VORI ON)
set(CP2K_USE_COSMA ON)
set(CP2K_USE_SPLA ON)
set(CP2K_USE_LIBXC ON)
set(CP2K_USE_LIBINT2 ON)
set(CP2K_USE_ELPA ON)
set(CP2K_USE_SPGLIB ON)
set(CP2K_USE_LIBTORCH ON)
set(CP2K_USE_METIS ON)
set(CP2K_USE_QUIP ON)
set(CP2K_USE_PEXSI ON)
set(CP2K_USE_SUPERLU ON)
# set(CP@K_USE_LIBGRPP ON)
endif()
if(${cp2k_build_options_up} STREQUAL "SERIAL")
set(CP2K_USE_FFTW3 ON)
set(CP2K_USE_MPI OFF)
set(CP2K_USE_SIRIUS ON)
set(CP2K_USE_SIRIUS ON)
set(CP2K_USE_LIBXSMM ON)
set(CP2K_USE_VORI ON)
set(CP2K_USE_COSMA ON)
set(CP2K_USE_SPLA ON)
set(CP2K_USE_LIBXC ON)
set(CP2K_USE_LIBINT2 ON)
set(CP2K_USE_ELPA ON)
set(CP2K_USE_SPGLIB ON)
set(CP2K_USE_LIBTORCH ON)
set(CP2K_USE_METIS ON)
set(CP2K_USE_QUIP ON)
set(CP2K_USE_PEXSI ON)
set(CP2K_USE_SUPERLU ON)
endif()
if(${cp2k_build_options_up} STREQUAL "DEFAULT")
set(CP2K_USE_FFTW3 ON)
set(CP2K_USE_MPI ON)
set(CP2K_USE_SIRIUS ON)
set(CP2K_USE_COSMA ON)
set(CP2K_USE_LIBXSMM ON)
set(CP2K_USE_LIBXC ON)
set(CP2K_USE_LIBINT2 ON)
set(CP2K_USE_SPGLIB ON)
endif()
# ##############################################################################
# # gpu related options # #
# ##############################################################################
set(CP2K_SUPPORTED_ACCELERATION_TARGETS CUDA HIP NONE)
set(CP2K_SUPPORTED_CUDA_ARCHITECTURES
K20X
K40
K80
P100
V100
A100
H100
A40)
set(CP2K_SUPPORTED_HIP_ARCHITECTURES
Mi50
Mi100
Mi210
Mi250
Mi300
K20X
K40
K80
P100
V100
A100
H100
A40)
set(CP2K_WITH_GPU
"P100"
CACHE STRING
"Set the CUDA GPU architecture if HIP is enabled (default: P100)")
set_property(
CACHE CP2K_WITH_GPU PROPERTY STRINGS ${CP2K_SUPPORTED_CUDA_ARCHITECTURES}
${CP2K_SUPPORTED_HIP_ARCHITECTURES})
set(CP2K_USE_ACCEL
"NONE"
CACHE STRING "Set hardware acceleration support: CUDA, HIP")
set_property(CACHE CP2K_USE_ACCEL
PROPERTY STRINGS ${CP2K_SUPPORTED_ACCELERATION_TARGETS})
cmake_dependent_option(CP2K_USE_NVHPC OFF "Enable Nvidia NVHPC kit"
"(NOT CP2K_USE_ACCEL MATCHES \"CUDA\")" OFF)
cmake_dependent_option(
CP2K_USE_SPLA_GEMM_OFFLOADING ON
"Enable SPLA dgemm offloading (only valid with gpu support on)"
"(NOT CP2K_USE_ACCEL MATCHES \"NONE\") AND (CP2K_USE_SPLA)" OFF)
# ##############################################################################
#
# GPU debug options
#
# ##############################################################################
cmake_dependent_option(
CP2K_DISABLE_GRID_GPU
OFF
"disable the hardware accelerated backend for grid related functions. It is only effective when general gpu support is enabled."
"CP2K_DEBUG_MODE"
OFF)
cmake_dependent_option(
CP2K_DISABLE_PW_GPU
OFF
"disable the ffts accelerated (mostly GPU) backend. It is only effective when general gpu support is enabled."
"CP2K_DEBUG_MODE"
OFF)
cmake_dependent_option(
CP2K_DISABLE_DBM_GPU
OFF
"disable the dbm accelerated (mostly GPU) backend. It is only effective when general gpu support is enabled."
"CP2K_DEBUG_MODE"
OFF)
cmake_dependent_option(
CP2K_DBCSR_CPU_ONLY "Use DBCSR compiled without GPU support." OFF
"(NOT CP2K_USE_ACCEL MATCHES \"NONE\") AND (CP2K_DEBUG_MODE)" OFF)
cmake_dependent_option(
CP2K_USE_UNIFIED_MEMORY "Use CPU/GPU unified memory.
requires Mi250x or future AMD architectures to be fully functional" OFF
"CP2K_USE_ACCEL MATCHES \"HIP\"" OFF)
cmake_dependent_option(DBCSR_USE_OPENMP "Enable openmp support in DBCSR" ON
"CP2K_BUILD_DBCSR" OFF)
# ##############################################################################
# specific variables for the regtests. Binaries will be created with an
# extension #
# ##############################################################################
set(__cp2k_ext "")
set(__cp2k_cmake_name "")
if(CP2K_USE_MPI)
set(__cp2k_ext "psmp")
else()
set(__cp2k_ext "ssmp")
endif()
set(__cp2k_cmake_name "local")
if(CP2K_USE_ACCEL MATCHES "CUDA")
set(__cp2k_cmake_name "local_cuda")
endif()
if(CP2K_USE_ACCEL MATCHES "HIP")
set(__cp2k_cmake_name "local_hip")
endif()
if(CP2K_CMAKE_SUFFIX)
string(APPEND __cp2k_cmake_name "${CP2K_CMAKE_SUFFIX}")
endif()
# we can run the src consistency checks without actually searching for any
# dependencies.
if(CP2K_ENABLE_CONSISTENCY_CHECKS)
add_subdirectory(src)
# it is better to simply rm -Rf build but if someone wants to do something
# like
#
# cmake -DCP2K_ENABLE_CONSISTENCY_CHECKS=ON .. cmake ..
#
# he/she can
set(CP2K_ENABLE_CONSISTENCY_CHECKS
OFF
CACHE BOOL "" FORCE)
return()
endif()
# for the time being I change the bin directory to point to
# ../exe/build-cmake-{cuda,hip,cpu} when we want to run the regtests afterwards.
# This solution does not require modifying the regtests scripts at all and cmake
# does not mind this change when we want to install cp2k with a command like
# `make install`
if(CP2K_ENABLE_REGTESTS)
set(CMAKE_RUNTIME_OUTPUT_DIRECTORY
"${cp2k_SOURCE_DIR}/exe/${__cp2k_cmake_name}"
CACHE PATH "Single output directory for building all executables.")
else()
set(CMAKE_RUNTIME_OUTPUT_DIRECTORY
${cp2k_BINARY_DIR}/bin
CACHE PATH "Single output directory for building all executables.")
endif()
# Python
#
# this module looks preferably for version 3 of Python. If not found, version 2
# is searched. In CMake 3.15, if a python virtual environment is activated, it
# will search the virtual environment for a python interpreter before searching
# elsewhere in the system. In CMake <3.15, the system is searched before the
# virtual environment.
if(NOT Python_EXECUTABLE)
# If the python interpreter isn't specified as a command line option, look for
# it:
find_package(
Python
COMPONENTS Interpreter
REQUIRED)
endif()
# get the git hash Get the latest abbreviated commit hash of the working branch
execute_process(
COMMAND git log -1 --format=%h
WORKING_DIRECTORY ${CMAKE_CURRENT_LIST_DIR}
OUTPUT_VARIABLE CP2K_GIT_HASH
OUTPUT_STRIP_TRAILING_WHITESPACE)
execute_process(
COMMAND hostnamectl --transient
WORKING_DIRECTORY ${CMAKE_CURRENT_LIST_DIR}
OUTPUT_VARIABLE CP2K_HOST_NAME
OUTPUT_STRIP_TRAILING_WHITESPACE)
add_custom_target(
AlwaysCheckGit
COMMAND
${CMAKE_COMMAND} -DRUN_CHECK_GIT_VERSION=1
-Dpre_configure_dir=${pre_configure_dir}
-Dpost_configure_file=${post_configure_dir}
-DGIT_HASH_CACHE=${GIT_HASH_CACHE} -P ${CURRENT_LIST_DIR}/CheckGit.cmake
BYPRODUCTS ${post_configure_file})
# MPI
if(CP2K_USE_MPI)
get_property(REQUIRED_MPI_COMPONENTS GLOBAL PROPERTY ENABLED_LANGUAGES)
list(REMOVE_ITEM REQUIRED_MPI_COMPONENTS CUDA) # CUDA does not have an MPI
# component
if(NOT CMAKE_CROSSCOMPILING) # when cross compiling, assume the users know
# what they are doing
set(MPI_DETERMINE_LIBRARY_VERSION TRUE)
endif()
find_package(
MPI
COMPONENTS ${REQUIRED_MPI_COMPONENTS}
REQUIRED)
if(NOT MPI_Fortran_HAVE_F90_MODULE)
message(
FATAL_ERROR
"\
The listed MPI implementation does not provide the required mpi.mod interface. \
When using the GNU compiler in combination with Intel MPI, please use the \
Intel MPI compiler wrappers. Check the INSTALL.md for more information.")
endif()
if("${MPI_Fortran_LIBRARY_VERSION_STRING}" MATCHES "Open MPI v2.1"
OR "${MPI_Fortran_LIBRARY_VERSION_STRING}" MATCHES "Open MPI v3.1")
message(
WARNING
"RMA with ${MPI_Fortran_LIBRARY_VERSION_STRING} is not supported due to issues with its implementation."
" Please use a newer version of OpenMPI or switch to MPICH if you plan on using MPI-RMA."
)
endif()
else()
if(CP2K_USE_SIRIUS
OR CP2K_USE_COSMA
OR CP2K_USE_SPLA
OR CP2K_USE_ELPA
OR CP2K_USE_METIS
OR CP2K_USE_PLUMED
OR CP2K_USE_PEXSI
OR CP2K_USE_QUIP)
message(
WARNING
"SIRIUS, COSMA, SPLA, ELPA, METIS, PLUMED, PEXSI and QUIP require MPI support.\n"
"Either set -DCP2K_USE_MPI to ON or turn the following dependencies off\n\n"
"List of dependencies with mpi support\n")
foreach(
__libs
sirius
COSMA
SPLA
ELPA
METIS
PLUMED
PEXSI
QUIP)
if(CP2K_USE_${__libs})
message(WARNING " - ${__libs}")
endif()
endforeach()
message(FATAL_ERROR " -- ")
endif()
endif()
# BLAS & LAPACK, PkgConfig
find_package(Lapack REQUIRED) # also calls find_package(BLAS)
# SMM (Small Matrix-Matrix multiplication)
if(CP2K_USE_LIBXSMM)
find_package(LibXSMM REQUIRED)
message(STATUS "Using libxsmm for Small Matrix Multiplication")
endif()
# in practice it is always for any decent configuration. But I add a flags to
# turn it off
if(CP2K_USE_MPI)
find_package(SCALAPACK REQUIRED)
endif()
# CUDA / ROCM easy for cuda a moving target for hip
if((CP2K_USE_ACCEL MATCHES CUDA) OR (CP2K_USE_ACCEL MATCHES HIP))
set(CP2K_GPU_ARCH_NUMBER_K20X 35)
set(CP2K_GPU_ARCH_NUMBER_K40 35)
set(CP2K_GPU_ARCH_NUMBER_K80 37)
set(CP2K_GPU_ARCH_NUMBER_P100 60)
set(CP2K_GPU_ARCH_NUMBER_V100 70)
set(CP2K_GPU_ARCH_NUMBER_A100 80)
set(CP2K_GPU_ARCH_NUMBER_H100 90)
set(CP2K_GPU_ARCH_NUMBER_A40 86)
set(CP2K_GPU_ARCH_NUMBER_Mi50 gfx906)
set(CP2K_GPU_ARCH_NUMBER_Mi100 gfx908)
set(CP2K_GPU_ARCH_NUMBER_Mi200 gfx90a)
set(CP2K_GPU_ARCH_NUMBER_Mi250 gfx90a)
set(CP2K_GPU_ARCH_NUMBER_Mi300 gfx1103)
endif()
set(CP2K_USE_HIP OFF)
set(CP2K_USE_CUDA OFF)
if(CP2K_USE_ACCEL MATCHES "CUDA")
# P100 is the default target.
set(CMAKE_CUDA_ARCHITECTURES 60)
# allow for unsupported compilers (gcc/cuda version mismatch)
set(CMAKE_CUDA_FLAGS "${CMAKE_CUDA_FLAGS} -allow-unsupported-compiler")
enable_language(CUDA)
if(CP2K_USE_NVHPC)
find_package(NVHPC REQUIRED COMPONENTS CUDA MATH HOSTUTILS NCCL)
else()
find_package(CUDAToolkit REQUIRED)
endif()
list(FIND CP2K_SUPPORTED_CUDA_ARCHITECTURES ${CP2K_WITH_GPU}
CP2K_GPU_SUPPORTED)
if(CP2K_GPU_SUPPORTED EQUAL -1)
message(
FATAL_ERROR
"GPU architecture (${CP2K_WITH_GPU}) is not supported. Please choose from: ${CP2K_SUPPORTED_CUDA_ARCHITECTURES}"
)
endif()
set(CMAKE_CUDA_ARCHITECTURES ${CP2K_GPU_ARCH_NUMBER_${CP2K_WITH_GPU}})
message(STATUS "GPU target architecture: ${CP2K_WITH_GPU}\n"
"GPU architecture number: ${CMAKE_CUDA_ARCHITECTURES}\n"
"GPU profiling enabled: ${CP2K_WITH_CUDA_PROFILING}\n")
if(WITH_CUDA_PROFILING)
find_library(
CUDA_NVTOOLSEXT nvToolsExt
PATHS ${CMAKE_CUDA_IMPLICIT_LINK_DIRECTORIES}
DOC "Building with CUDA profiling requires the nvToolsExt CUDA library"
REQUIRED)
message(STATUS "Found nvToolsExt: ${CUDA_NVTOOLSEXT}")
endif()
set(CP2K_USE_CUDA ON)
if(CP2K_USE_CUSOLVER_MP)
find_package(CuSolverMP REQUIRED)
endif()
message(STATUS ``"-- CUDA compiler and libraries found")
elseif(CP2K_USE_ACCEL MATCHES "HIP")
enable_language(HIP)
# Find hip
find_package(hipfft REQUIRED IMPORTED CONFIG)
find_package(hipblas REQUIRED IMPORTED CONFIG)
set(CMAKE_HIP_ARCHITECTURES gfx801 gfx900 gfx90a)
if(NOT CMAKE_BUILD_TYPE)
set(HIP_RELEASE_OPTIONS "-O3 --std=c++11")
elseif(${CMAKE_BUILD_TYPE} STREQUAL "RelWithDebInfo")
set(HIP_RELEASE_OPTIONS "-O2 -g --std=c++11")
elseif(${CMAKE_BUILD_TYPE} STREQUAL "Release")
set(HIP_RELEASE_OPTIONS "-O3 --std=c++11")
elseif(${CMAKE_BUILD_TYPE} STREQUAL "Debug")
set(HIP_RELEASE_OPTIONS "-O0 -g --std=c++11")
endif()
set(CMAKE_HIP_ARCHITECTURES "${CP2K_GPU_ARCH_NUMBER_${CP2K_WITH_GPU}}")
set(CP2K_USE_HIP ON)
# use hardware atomic operations on Mi250X.
if(CMAKE_HIP_ARCGITECTURES MATCHES "gfx90a|gfx1103")
set(HIP_RELEASE_OPTIONS "-munsafe-fp-atomics")
endif()
# add the Mi300A parameters when available
if(CP2K_USE_UNIFIED_MEMORY)
if(CMAKE_HIP_ARCHITECTURES MATCHES "gfx90a")
set(CMAKE_HIP_ARCHITECTURES "gfx90a:xnack+")
endif()
if(CMAKE_HIP_ARCHITECTURES MATCHES "gfx1103")
set(CMAKE_HIP_ARCHITECTURES "gfx1103:xnack+")
endif()
endif()
endif()
# PACKAGE DISCOVERY (compiler configuration can impact package discovery)
find_package(OpenMP REQUIRED COMPONENTS Fortran C CXX)
find_package(DBCSR 2.6 REQUIRED)
# ==================================
if(CP2K_USE_ELPA)
find_package(Elpa REQUIRED)
endif()
if(CP2K_USE_LIBXC)
find_package(LibXC 6 REQUIRED EXACT)
endif()
# uncomment this when libgrpp cmake support is complete
# if (CP2K_USE_LIBGRPP) find_package(libgrpp REQUIRED) endif()
if(CP2K_USE_COSMA)
find_package(cosma REQUIRED)
# check that cosma::cosma_pxgemm and cosma::cosma_prefixed_pxgemm exist
if(NOT TARGET cosma::cosma_pxgemm OR NOT TARGET cosma::cosma_prefixed_pxgemm)
message(
FATAL_ERROR
" COSMA needs to be build with scalapack offloading support. COSTA_SCALAPACK and COSMA_SCALAPACK should probably be set properly"
)
endif()
endif()
if(CP2K_USE_VORI)
find_package(LibVORI REQUIRED)
endif()
if(CP2K_USE_DLAF)
find_package(DLAFFortran REQUIRED)
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)
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_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.")
set(CP2K_USE_FFTW3_MKL_ ON)
endif()
endif()
# QUIP
if(CP2K_USE_QUIP)
find_package(Quip REQUIRED)
endif()
# libint
if(CP2K_USE_LIBINT2)
find_package(Libint2 REQUIRED)
endif()
# spglib
if(CP2K_USE_SPGLIB)
find_package(Spglib CONFIG REQUIRED)
endif()
if(CP2K_USE_SPLA)
find_package(SPLA REQUIRED)
get_target_property(SPLA_INCLUDE_DIRS SPLA::spla
INTERFACE_INCLUDE_DIRECTORIES)
if(NOT SPLA_INCLUDE_DIRS)
set(SPLA_INCLUDE_DIRS "/usr/include;/usr/include/spla")
endif()
if(NOT SPLA_GPU_BACKEND AND CP2K_USE_GEMM_OFFLOADING)
set(CP2K_USE_GEMM_OFFLOADING OFF)
message(
FATAL_ERROR
"SPLA should be compiled with GPU support if the gemm offloading is requested. Use -DCP2K_USE_GEMM_OFFLOADING=OFF otherwise"
)
endif()
endif()
if(CP2K_USE_DFTD4)
find_package(dftd4 REQUIRED)
endif()
# SIRIUS
if(CP2K_USE_SIRIUS)
find_package(sirius REQUIRED)
endif()
if(CP2K_USE_SUPERLU)
find_package(SuperLU REQUIRED)
endif()
if(CP2K_USE_METIS)
find_package(Metis)
endif()
if(CP2K_USE_PTSCOTCH)
find_package(Ptscotch REQUIRED)
endif()
if(CP2K_USE_PEXSI)
# PEXSI 1.2 uses cmake as build system
find_package(PEXSI REQUIRED)
endif()
if(CP2K_USE_PLUMED)
find_package(Plumed REQUIRED)
endif()
if(CP2K_USE_LIBTORCH)
find_package(Torch REQUIRED)
endif()
if(CP2K_USE_MPI_F08 AND NOT MPI_Fortran_HAVE_F08_MODULE)
message(
FATAL_ERROR
"The Fortran 2008 interface is not supported by the MPI implementation found by cmake."
)
endif()
# OPTION HANDLING
# make sure that the default build type is RELEASE
set(default_build_type "Release")
if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CONFIGURATION_TYPES)
message(
STATUS
"Setting build type to '${default_build_type}' as none was specified.")
set(CMAKE_BUILD_TYPE
"${default_build_type}"
CACHE STRING
"Choose the type of build, options are: Debug Release Coverage."
FORCE)
# set the possible values of build type for cmake-gui
set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
"Coverage")
endif()
# compiler configuration could have impacted package discovery (above)
include(CompilerConfiguration)
include(CheckCompilerSupport)
if(CP2K_BUILD_DBCSR)
add_subdirectory(exts/dbcsr/src)
add_library(DBCSR::dbcsr ALIAS dbcsr)
endif()
include(GNUInstallDirs)
# subdirectories
add_subdirectory(src)
get_target_property(CP2K_LIBS cp2k_link_libs INTERFACE_LINK_LIBRARIES)
configure_file(cmake/libcp2k.pc.in libcp2k.pc @ONLY)
message(
""
"--------------------------------------------------------------------\n"
"- -\n"
"- Summary of enabled dependencies -\n"
"- -\n"
"--------------------------------------------------------------------\n\n")
message(
" - BLAS AND LAPACK\n\n"
" - vendor : ${CP2K_BLAS_VENDOR}\n"
" - include directories : ${CP2K_BLAS_INCLUDE_DIR} ${LAPACK_INCLUDE_DIR}\n"
" - libraries : ${CP2K_BLAS_LINK_LIBRARIES} ${CP2K_LAPACK_LINK_LIBRARIES}\n\n"
)
if(CP2K_USE_MPI)
message(" - MPI\n" " - include directories : ${MPI_INCLUDE_DIRS}\n"
" - libraries : ${MPI_LIBRARIES}\n\n")
if(CP2K_USE_MPI_F08)
message(" - MPI_08 : ON\n")
endif()
if(MPI_Fortran_HAVE_F08_MODULE AND NOT CP2K_USE_MPI_F08)
message(
" - MPI_08 is supposed by MPI but turned off by default.\n"
" To use it add -DCP2K_USE_MPI_F08=ON to the cmake command line\n\n")
endif()
message(" - SCALAPACK:\n"
" - libraries : ${CP2K_SCALAPACK_LINK_LIBRARIES}\n\n")
endif()
if((CP2K_USE_ACCEL MATCHES "CUDA") OR (CP2K_USE_ACCEL MATCHES "HIP"))
message(" - Hardware Acceleration:\n")
if(CP2K_USE_ACCEL MATCHES "CUDA")
message(
" - CUDA:\n" " - GPU target architecture : ${CP2K_WITH_GPU}\n"
" - GPU architecture number : ${CP2K_ACC_ARCH_NUMBER}"
" - GPU profiling enabled : ${CP2K_WITH_CUDA_PROFILING}\n\n")
endif()
if(CP2K_USE_ACCEL MATCHES "HIP")
message(" - HIP:\n" " - GPU target architecture : ${CP2K_WITH_GPU}\n"
" - GPU architecture number : ${CP2K_ACC_ARCH_NUMBER}\n\n")
endif()
message(
"Note : Enabling hardware acceleration enable acceleration of the grid, pw, and dbm modules by default\n"
" - GRID module : ${CP2K_USE_GRID_GPU}\n"
" - PW module : ${CP2K_USE_PW_GPU}\n"
" - DBM module : ${CP2K_USE_DBM_GPU}\n\n")
endif()
if(CP2K_USE_LIBXC)
message(
" - LIBXC (note to package managers : libxc can be build with cmake as well)"
" - include directories : ${CP2K_LIBXC_INCLUDE_DIRS}\n"
" - libraries : ${CP2K_LIBXC_LINK_LIBRARIES}\n\n")
endif()
if(CP2K_USE_LIBTORCH)
message(" - LIBTORCH\n" " - libraries : ${CP2K_LIBTORCH_LIBRARIES}\n\n")
endif()
if(CP2K_USE_FFTW3)
message(" - FFTW3\n"
" - include directories : ${CP2K_FFTW3_INCLUDE_DIRS}\n"
" - libraries : ${CP2K_FFTW3_LINK_LIBRARIES}\n\n")
endif()
if(CP2K_USE_PLUMED)
message(" - PLUMED\n"
" - include directories : ${CP2K_PLUMED_INCLUDE_DIRS}\n"
" - libraries : ${CP2K_PLUMED_LINK_LIBRARIES}\n\n")
endif()
if(CP2K_USE_LIBXSMM)
message(
" - libxsmm\n"
" - include directories : ${CP2K_LIBXSMM_INCLUDE_DIRS}\n"
" - libraries : ${CP2K_LIBXSMMEXT_LINK_LIBRARIES};${CP2K_LIBXSMMF_LINK_LIBRARIES}\n\n"
)
endif()
if(CP2K_USE_SPLA)
message(" - SPLA\n" " - include directories : ${SPLA_INCLUDE_DIRS}\n"
" - lbraries : ${SPLA_LIBRARIES}\n\n")
endif()
if(CP2K_USE_DFTD4)
message(
" - DFTD4 :\n" " - include modules : ${DFTD4_DFTD4};${DFTD4_MCTC}\n"
" - include directories : ${DFTD4_INCLUDE_DIR}\n"
" - libraries : ${DFTD4_LIBDIR}\n\n")
endif()
if(CP2K_USE_SIRIUS)
message(
" - SIRIUS :\n"
" - include directories : ${SIRIUS_INCLUDE_DIRS}\n"
" - libraries : ${SIRIUS_LIBRARIES}\n"
" - dependencies :\n"
" - spla\n"
" - SpFFT\n"
" - SPGLIB\n"
" - LibXC\n"
" - fftw3\n"
" - hdf5\n"
" - GSL\n\n")
if(CP2K_USE_VDWXC)
message(" - VDWXC\n")
endif()
endif()
if(CP2K_USE_COSMA)
message(" - COSMA\n" " - include directories : ${COSMA_INCLUDE_DIRS}\n"
" - libraries : ${COSMA_LIBRARIES}\n\n")
endif()
if(CP2K_USE_QUIP)
message(" - QUIP\n"
" - include directories : ${CP2K_LIBQUIP_INCLUDE_DIRS}\n"
" - libraries : ${CP2K_LIBQUIP_LINK_LIBRARIES}\n\n")
endif()
if(CP2K_USE_PEXSI)
message(" - PEXSI\n\n")
endif()
if(CP2K_USE_LIBINT2)
message(" - libint2\n"
" - include directories : ${CP2K_LIBINT2_INCLUDE_DIRS}\n"
" - libraries : ${CP2K_LIBINT2_LINK_LIBRARIES}\n\n")
endif()
if(CP2K_USE_VORI)
message(" - libvori\n"
" - include directories : ${CP2K_LIBVORI_INCLUDE_DIRS}\n"
" - libraries : ${CP2K_LIBVORI_LINK_LIBRARIES}\n\n")
endif()
if(CP2K_USE_ELPA)
message(" - ELPA\n" " - include directories : ${CP2K_ELPA_INCLUDE_DIRS}\n"
" - libraries : ${CP2K_ELPA_LINK_LIBRARIES}\n\n")
endif()
if(CP2K_USE_SUPERLU)
message(" - superlu\n"
" - include directories : ${CP2K_SUPERLU_INCLUDE_DIRS}\n"
" - libraries : ${CP2K_SUPERLU_LINK_LIBRARIES}\n\n")
endif()
message(
"--------------------------------------------------------------------\n"
"- -\n"
"- List of dependencies not included in this build -\n"
"- -\n"
"--------------------------------------------------------------------\n")
if(NOT CP2K_USE_MPI)
message(" - MPI")
endif()
if(NOT CP2K_USE_DFTD4)
message(" - DFTD4")
endif()
if(NOT CP2K_USE_SIRIUS)
message(" - SIRIUS")
endif()
if(NOT CP2K_USE_SPGLIB)
message(" - SPGLIB")
endif()
if(NOT CP2K_USE_COSMA)
message(" - COSMA")
endif()
if(NOT CP2K_USE_SPLA)
message(" - SPLA")
endif()
if(${CP2K_USE_ACCEL} MATCHES "NONE")
message(" - GPU acceleration is disabled")
endif()
if(NOT CP2K_USE_ELPA)
message(" - ELPA")
endif()
if(NOT CP2K_USE_DLAF)
message(" - DLAF")
endif()
if(NOT CP2K_USE_PLUMED)
message(" - PLUMED")
endif()