#
# This file is part of the GROMACS molecular simulation package.
#
-# Copyright (c) 2012,2013,2014,2015,2016,2017, by the GROMACS development team, led by
+# 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.
# 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 (CMAKE_C_COMPILER_ID MATCHES "Intel" AND CMAKE_C_COMPILER_VERSION VERSION_GREATER "11"))
+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
if(GMX_BUILD_OWN_FFTW)
- if(WIN32)
- message(FATAL_ERROR "Cannot build FFTW3 automatically (GMX_BUILD_OWN_FFTW=ON) on Windows")
+ 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/contrib/fftw)
+ 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 "${${FFTW}_PKG}")
include_directories(SYSTEM ${${FFTW}_INCLUDE_DIRS})
- if ((${GMX_SIMD_ACTIVE} MATCHES "SSE" OR ${GMX_SIMD_ACTIVE} MATCHES "AVX") AND NOT ${FFTW}_HAVE_SIMD)
- set(FFT_WARNING_MESSAGE "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
+ if(NOT WIN32) # Detection doesn't work on Windows
+ if ((${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()
- 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()
+ set(FFT_STATUS_MESSAGE "Using external FFT library - FFTW3")
endif()
- set(FFT_STATUS_MESSAGE "Using external FFT library - FFTW3")
+ endif()
+ if (NOT GMX_FFT_ARMPL_FFTW3)
+ set(GMX_FFT_FFTW3 1)
endif()
set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
- set(GMX_FFT_FFTW3 1)
elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
- # Intel 11 and up makes life somewhat easy if you just want to use
+ # Intel compilers make life somewhat easy if you just want to use
# all their stuff. It's not easy if you only want some of their
# stuff...
if (NOT MKL_MANUALLY)
# The next line takes care of everything for MKL
if (WIN32)
- # This works according to the Intel MKL 10.3 for Windows
- # docs, but on Jenkins Win2k8, icl tries to interpret it
- # as a file. Shrug.
set(FFT_LINKER_FLAGS "/Qmkl:sequential")
+ elseif(GMX_INTEL_LLVM AND GMX_INTEL_LLVM_VERSION GREATER_EQUAL 2021020)
+ set(FFT_LINKER_FLAGS "-qmkl=sequential")
else()
set(FFT_LINKER_FLAGS "-mkl=sequential")
endif()
# Some versions of icc require this in order that mkl.h can be
# found at compile time.
- set(EXTRA_C_FLAGS "${EXTRA_C_FLAGS} ${FFT_LINKER_FLAGS}")
- set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} ${FFT_LINKER_FLAGS}")
+ 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()