gmx_invalid_option_value(GMX_QMMM_PROGRAM)
endif()
-# Process FFT library settings
-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 (CMAKE_C_COMPILER_ID MATCHES "Intel" AND CMAKE_C_COMPILER_VERSION VERSION_GREATER "11"))
- # 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")
- if(GMX_DOUBLE)
- set(FFTW fftw)
- else()
- set(FFTW fftwf)
- endif()
-
- if(GMX_BUILD_OWN_FFTW)
- add_subdirectory(src/contrib/fftw)
- else()
- find_package(FFTW COMPONENTS ${FFTW})
- endif()
-
- string(TOUPPER "${FFTW}" FFTW)
- if(NOT ${FFTW}_FOUND)
- MESSAGE(FATAL_ERROR "Cannot find FFTW 3 (with correct precision - libfftw3f for single-precision GROMACS or libfftw3 for double-precision GROMACS). Either choose the right precision, choose another FFT(W) library (-DGMX_FFT_LIBRARY), enable the advanced option to let GROMACS build FFTW 3 for you (-DGMX_BUILD_OWN_FFTW=ON) , or use the really slow GROMACS built-in fftpack library (-DGMX_FFT_LIBRARY=fftpack).")
- endif()
- set(PKG_FFT "${${FFTW}_PKG}")
- include_directories(${${FFTW}_INCLUDE_DIRS})
- set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
- set(GMX_FFT_FFTW3 1)
-
- if ((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND NOT ${FFTW}_HAVE_SIMD)
- message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
- endif()
-
- if((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND ${FFTW}_HAVE_AVX)
- # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
- message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
- endif()
-
- set(FFT_STATUS_MESSAGE "Using external FFT library - FFTW3")
-elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
- # 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...
- if (NOT MKL_MANUALLY)
- # The next line takes care of everything for MKL
- if (WIN32)
- 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(MKL_ERROR_MESSAGE "Make sure you have configured your compiler so that ${FFT_LINKER_FLAGS} will work.")
- else()
- include_directories(${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(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
- gmx_invalid_option_value(GMX_FFT_LIBRARY)
-endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
-gmx_check_if_changed(FFT_CHANGED GMX_FFT_LIBRARY)
-if (FFT_CHANGED)
- message(STATUS "${FFT_STATUS_MESSAGE}")
-endif()
+##################################################
+# Process FFT library settings
+##################################################
+include(gmxManageFFTLibraries)
-# enable threaded fftw3 if we've found it
-if(FFTW3_THREADS OR FFTW3F_THREADS)
- add_definitions(-DFFT5D_FFTW_THREADS)
-endif()
include(gmxManageLinearAlgebraLibraries)
--- /dev/null
+#
+# This file is part of the GROMACS molecular simulation package.
+#
+# Copyright (c) 2012,2013, 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 (CMAKE_C_COMPILER_ID MATCHES "Intel" AND CMAKE_C_COMPILER_VERSION VERSION_GREATER "11"))
+ # 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")
+ if(GMX_DOUBLE)
+ set(FFTW fftw)
+ else()
+ set(FFTW fftwf)
+ endif()
+
+ if(GMX_BUILD_OWN_FFTW)
+ add_subdirectory(src/contrib/fftw)
+ else()
+ find_package(FFTW COMPONENTS ${FFTW})
+ endif()
+
+ string(TOUPPER "${FFTW}" FFTW)
+ if(NOT ${FFTW}_FOUND)
+ MESSAGE(FATAL_ERROR "Cannot find FFTW 3 (with correct precision - libfftw3f for single-precision GROMACS or libfftw3 for double-precision GROMACS). Either choose the right precision, choose another FFT(W) library (-DGMX_FFT_LIBRARY), enable the advanced option to let GROMACS build FFTW 3 for you (-GMX_BUILD_OWN_FFTW=ON), or use the really slow GROMACS built-in fftpack library (-DGMX_FFT_LIBRARY=fftpack).")
+ endif()
+
+ set(PKG_FFT "${${FFTW}_PKG}")
+ include_directories(${${FFTW}_INCLUDE_DIRS})
+ set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
+ set(GMX_FFT_FFTW3 1)
+
+ if ((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND NOT ${FFTW}_HAVE_SIMD)
+ message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
+ endif()
+
+ if((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND ${FFTW}_HAVE_AVX)
+ # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
+ message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
+ endif()
+
+ set(FFT_STATUS_MESSAGE "Using external FFT library - FFTW3")
+elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
+ # 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...
+ if (NOT MKL_MANUALLY)
+ # The next line takes care of everything for MKL
+ if (WIN32)
+ 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(MKL_ERROR_MESSAGE "Make sure you have configured your compiler so that ${FFT_LINKER_FLAGS} will work.")
+ else()
+ include_directories(${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(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
+ gmx_invalid_option_value(GMX_FFT_LIBRARY)
+endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
+gmx_check_if_changed(FFT_CHANGED GMX_FFT_LIBRARY)
+if (FFT_CHANGED)
+ 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()
+
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff