# # This file is part of the GROMACS molecular simulation package. # # Copyright (c) 2012,2013,2014,2015,2016 by the GROMACS development team. # Copyright (c) 2017,2018,2019,2020,2021, by the GROMACS development team, led by # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, # and including many others, as listed in the AUTHORS file in the # top-level source directory and at http://www.gromacs.org. # # GROMACS is free software; you can redistribute it and/or # modify it under the terms of the GNU Lesser General Public License # as published by the Free Software Foundation; either version 2.1 # of the License, or (at your option) any later version. # # GROMACS is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU # Lesser General Public License for more details. # # You should have received a copy of the GNU Lesser General Public # License along with GROMACS; if not, see # http://www.gnu.org/licenses, or write to the Free Software Foundation, # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. # # If you want to redistribute modifications to GROMACS, please # consider that scientific software is very special. Version # control is crucial - bugs must be traceable. We will be happy to # consider code for inclusion in the official distribution, but # derived work must not be called official GROMACS. Details are found # in the README & COPYING files - if they are missing, get the # official version at http://www.gromacs.org. # # To help us fund GROMACS development, we humbly ask that you cite # the research papers on the package. Check out http://www.gromacs.org. # Manage setup of the different FFT libraries we can use in Gromacs. set(PKG_FFT "") set(PKG_FFT_LIBS "") # Intel 11 and up makes life somewhat easy if you just want to use # all their stuff. It's not easy if you only want some of their # stuff... set(MKL_MANUALLY FALSE) if (GMX_FFT_LIBRARY STREQUAL "MKL" AND NOT GMX_INTEL_LLVM) # The user will have to provide the set of magic libraries in # MKL_LIBRARIES (see below), which we cache (non-advanced), so that they # don't have to keep specifying it, and can easily see that # CMake is still using that information. set(MKL_MANUALLY TRUE) endif() set(MKL_LIBRARIES_FORMAT_DESCRIPTION "Use full paths to library files, in the right order, and separated by semicolons.") gmx_dependent_cache_variable( MKL_LIBRARIES "List of libraries for linking to MKL. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}" STRING "" MKL_MANUALLY) gmx_dependent_cache_variable( MKL_INCLUDE_DIR "Path to mkl.h (non-inclusive)." PATH "" MKL_MANUALLY) if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3") # ${FFTW} must be in upper case if(GMX_DOUBLE) set(FFTW "FFTW") else() set(FFTW "FFTWF") endif() if(GMX_BUILD_OWN_FFTW) if(MSVC) message(FATAL_ERROR "Cannot build FFTW3 automatically (GMX_BUILD_OWN_FFTW=ON) in Visual Studio") endif() if(CMAKE_GENERATOR STREQUAL "Ninja") message(FATAL_ERROR "Cannot build FFTW3 automatically (GMX_BUILD_OWN_FFTW=ON) with ninja") endif() add_subdirectory(src/external/build-fftw) include_directories(BEFORE ${${FFTW}_INCLUDE_DIRS}) # libgmxfftw is always built static, so libgromacs does not # have a dependency on anything, so PKG_FFT should be empty set(PKG_FFT "") set(FFT_STATUS_MESSAGE "Using external FFT library - FFTW3 build managed by GROMACS") else() string(TOLOWER "${FFTW}" LOWERFFTW) find_package(FFTW COMPONENTS ${LOWERFFTW}) if(NOT ${FFTW}_FOUND) MESSAGE(FATAL_ERROR "Cannot find FFTW 3 (with correct precision - libfftw3f for mixed-precision GROMACS or libfftw3 for double-precision GROMACS). Either choose the right precision, choose another FFT(W) library (-DGMX_FFT_LIBRARY), enable the advanced option to let GROMACS build FFTW 3 for you (-DGMX_BUILD_OWN_FFTW=ON), or use the really slow GROMACS built-in fftpack library (-DGMX_FFT_LIBRARY=fftpack).") endif() set(PKG_FFT "${${FFTW}_PKG}") include_directories(SYSTEM ${${FFTW}_INCLUDE_DIRS}) if(NOT WIN32) # Detection doesn't work on Windows if ((${GMX_SIMD_ACTIVE} MATCHES "SSE" OR ${GMX_SIMD_ACTIVE} MATCHES "AVX") AND NOT ${FFTW}_HAVE_SIMD) set(FFT_WARNING_MESSAGE "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin") else() if(${GMX_SIMD_ACTIVE} MATCHES "AVX" AND NOT (${FFTW}_HAVE_SSE OR ${FFTW}_HAVE_SSE2)) # If we end up here we have an AVX Gromacs build, and # FFTW with SIMD. set(FFT_WARNING_MESSAGE "The FFTW library was compiled with neither --enable-sse nor --enable-sse2; those would have enabled SSE(2) SIMD instructions. This will give suboptimal performance. You should (re)compile the FFTW library with --enable-sse2 and --enable-avx (and --enable-avx2 or --enable-avx512 if supported).") endif() endif() endif() find_path(ARMPL_INCLUDE_DIR "armpl.h" HINTS ${${FFTW}_INCLUDE_DIRS} NO_DEFAULT_PATH NO_CMAKE_ENVIRONMENT_PATH NO_CMAKE_PATH NO_SYSTEM_ENVIRONMENT_PATH NO_CMAKE_SYSTEM_PATH) mark_as_advanced(ARMPL_INCLUDE_DIR) if (ARMPL_INCLUDE_DIR) set(GMX_FFT_ARMPL_FFTW3 1) set(FFT_STATUS_MESSAGE "Using external FFT library - ARM Performance Library (FFTW3 compatibility mode)") else() set(FFT_STATUS_MESSAGE "Using external FFT library - FFTW3") endif() endif() if (NOT GMX_FFT_ARMPL_FFTW3) set(GMX_FFT_FFTW3 1) endif() set(FFT_LIBRARIES ${${FFTW}_LIBRARIES}) elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL") # Intel compilers make life somewhat easy if you just want to use # all their stuff. It's not easy if you only want some of their # stuff... if (NOT MKL_MANUALLY) # The next line takes care of everything for MKL if (WIN32) set(FFT_LINKER_FLAGS "/Qmkl:sequential") elseif(GMX_INTEL_LLVM AND GMX_INTEL_LLVM_VERSION GREATER_EQUAL 2021020) set(FFT_LINKER_FLAGS "-qmkl=sequential") else() set(FFT_LINKER_FLAGS "-mkl=sequential") endif() # Some versions of icc require this in order that mkl.h can be # found at compile time. list(APPEND EXTRA_C_FLAGS ${FFT_LINKER_FLAGS}) list(APPEND EXTRA_CXX_FLAGS ${FFT_LINKER_FLAGS}) set(MKL_ERROR_MESSAGE "Make sure you have configured your compiler so that ${FFT_LINKER_FLAGS} will work.") else() include_directories(SYSTEM ${MKL_INCLUDE_DIR}) set(FFT_LIBRARIES "${MKL_LIBRARIES}") set(MKL_ERROR_MESSAGE "The include path to mkl.h in MKL_INCLUDE_DIR, and the link libraries in MKL_LIBRARIES=${MKL_LIBRARIES} need to match what the MKL documentation says you need for your system: ${MKL_LIBRARIES_FORMAT_DESCRIPTION}") # Convert the semi-colon separated list to a list of # command-line linker arguments so that code using our # pkgconfig setup can use it. string(REGEX REPLACE ";" " " PKG_FFT_LIBS "${MKL_LIBRARIES}") endif() # Check MKL works. If we were in a non-global scope, we wouldn't # have to play nicely. set(old_CMAKE_REQUIRED_FLAGS "${CMAKE_REQUIRED_FLAGS}") set(CMAKE_REQUIRED_FLAGS "${FFT_LINKER_FLAGS}") set(old_CMAKE_REQUIRED_LIBRARIES "${CMAKE_REQUIRED_LIBRARIES}") set(CMAKE_REQUIRED_LIBRARIES "${FFT_LIBRARIES}") check_function_exists(DftiCreateDescriptor TEST_MKL) set(CMAKE_REQUIRED_FLAGS "${old_CMAKE_REQUIRED_FLAGS}") set(CMAKE_REQUIRED_LIBRARIES "${old_CMAKE_REQUIRED_LIBRARIES}") if(NOT TEST_MKL) # Hack to help the user vary MKL settings until they work. # TODO Make this logic more useful. unset(TEST_MKL CACHE) message(FATAL_ERROR "Linking with MKL was requested, but was not successful: ${MKL_ERROR_MESSAGE}") endif() # Set variables to signal that we have MKL available and should use it for FFTs. set(GMX_FFT_MKL 1) set(HAVE_LIBMKL 1) set(FFT_STATUS_MESSAGE "Using external FFT library - Intel MKL") elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK") set(GMX_FFT_FFTPACK 1) set(FFT_STATUS_MESSAGE "Using internal FFT library - fftpack") else() gmx_invalid_option_value(GMX_FFT_LIBRARY) endif() gmx_check_if_changed(FFT_CHANGED GMX_FFT_LIBRARY) if (FFT_CHANGED) if(FFT_WARNING_MESSAGE) message(WARNING "${FFT_WARNING_MESSAGE}") endif() message(STATUS "${FFT_STATUS_MESSAGE}") endif() # enable threaded fftw3 if we've found it if(FFTW3_THREADS OR FFTW3F_THREADS) add_definitions(-DFFT5D_FFTW_THREADS) endif()