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35 # Manage setup of the different FFT libraries we can use in Gromacs.
38 # Intel 11 and up makes life somewhat easy if you just want to use
39 # all their stuff. It's not easy if you only want some of their
41 set(MKL_MANUALLY FALSE)
42 if (GMX_FFT_LIBRARY STREQUAL "MKL" AND
43 NOT (CMAKE_C_COMPILER_ID MATCHES "Intel" AND CMAKE_C_COMPILER_VERSION VERSION_GREATER "11"))
44 # The user will have to provide the set of magic libraries in
45 # MKL_LIBRARIES (see below), which we cache (non-advanced), so that they
46 # don't have to keep specifying it, and can easily see that
47 # CMake is still using that information.
48 set(MKL_MANUALLY TRUE)
50 set(MKL_LIBRARIES_FORMAT_DESCRIPTION "Use full paths to library files, in the right order, and separated by semicolons.")
51 gmx_dependent_cache_variable(
53 "List of libraries for linking to MKL. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}"
56 gmx_dependent_cache_variable(
58 "Path to mkl.h (non-inclusive)."
61 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
68 if(GMX_BUILD_OWN_FFTW)
69 add_subdirectory(src/contrib/fftw)
71 find_package(FFTW COMPONENTS ${FFTW})
74 string(TOUPPER "${FFTW}" FFTW)
76 MESSAGE(FATAL_ERROR "Cannot find FFTW 3 (with correct precision - libfftw3f for single-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 (-GMX_BUILD_OWN_FFTW=ON), or use the really slow GROMACS built-in fftpack library (-DGMX_FFT_LIBRARY=fftpack).")
79 set(PKG_FFT "${${FFTW}_PKG}")
80 include_directories(${${FFTW}_INCLUDE_DIRS})
81 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
84 if ((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND NOT ${FFTW}_HAVE_SIMD)
85 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
88 if((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND ${FFTW}_HAVE_AVX)
89 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
90 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
93 set(FFT_STATUS_MESSAGE "Using external FFT library - FFTW3")
94 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
95 # Intel 11 and up makes life somewhat easy if you just want to use
96 # all their stuff. It's not easy if you only want some of their
99 # The next line takes care of everything for MKL
101 set(FFT_LINKER_FLAGS "/Qmkl=sequential")
103 set(FFT_LINKER_FLAGS "-mkl=sequential")
105 # Some versions of icc require this in order that mkl.h can be
106 # found at compile time.
107 set(EXTRA_C_FLAGS "${EXTRA_C_FLAGS} ${FFT_LINKER_FLAGS}")
109 set(MKL_ERROR_MESSAGE "Make sure you have configured your compiler so that ${FFT_LINKER_FLAGS} will work.")
111 include_directories(${MKL_INCLUDE_DIR})
112 set(FFT_LIBRARIES "${MKL_LIBRARIES}")
113 set(MKL_ERROR_MESSAGE "The include path to mkl.h in MKL_INCLUDE_DIR, and the link libraries in MKL_LIBRARIES=${MKL_LIBRARIES} need to match what the MKL documentation says you need for your system: ${MKL_LIBRARIES_FORMAT_DESCRIPTION}")
114 # Convert the semi-colon separated list to a list of
115 # command-line linker arguments so that code using our
116 # pkgconfig setup can use it.
117 string(REGEX REPLACE ";" " " PKG_FFT_LIBS "${MKL_LIBRARIES}")
120 # Check MKL works. If we were in a non-global scope, we wouldn't
121 # have to play nicely.
122 set(old_CMAKE_REQUIRED_FLAGS "${CMAKE_REQUIRED_FLAGS}")
123 set(CMAKE_REQUIRED_FLAGS "${FFT_LINKER_FLAGS}")
124 set(old_CMAKE_REQUIRED_LIBRARIES "${CMAKE_REQUIRED_LIBRARIES}")
125 set(CMAKE_REQUIRED_LIBRARIES "${FFT_LIBRARIES}")
127 check_function_exists(DftiCreateDescriptor TEST_MKL)
129 set(CMAKE_REQUIRED_FLAGS "${old_CMAKE_REQUIRED_FLAGS}")
130 set(CMAKE_REQUIRED_LIBRARIES "${old_CMAKE_REQUIRED_LIBRARIES}")
133 # Hack to help the user vary MKL settings until they work.
134 # TODO Make this logic more useful.
135 unset(TEST_MKL CACHE)
136 message(FATAL_ERROR "Linking with MKL was requested, but was not successful: ${MKL_ERROR_MESSAGE}")
139 # Set variables to signal that we have MKL available and should use it for FFTs.
143 set(FFT_STATUS_MESSAGE "Using external FFT library - Intel MKL")
144 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
145 set(GMX_FFT_FFTPACK 1)
146 set(FFT_STATUS_MESSAGE "Using internal FFT library - fftpack")
147 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
148 gmx_invalid_option_value(GMX_FFT_LIBRARY)
149 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
150 gmx_check_if_changed(FFT_CHANGED GMX_FFT_LIBRARY)
152 message(STATUS "${FFT_STATUS_MESSAGE}")
155 # enable threaded fftw3 if we've found it
156 if(FFTW3_THREADS OR FFTW3F_THREADS)
157 add_definitions(-DFFT5D_FFTW_THREADS)