cmake_minimum_required(VERSION 2.6) # Keep CMake suitably quiet on Cygwin set(CMAKE_LEGACY_CYGWIN_WIN32 0) # Remove when CMake >= 2.8.4 is required project(Gromacs) include(Dart) mark_as_advanced(DART_ROOT) # PROJECT_VERSION should have the following structure: # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch # # The "-dev" suffix is important to keep because it makes possible to distinguish # between a build from official release and a build from git release branch on a # machine with no git. # # NOTE: when releasing the "-dev" suffix needs to be stripped off! set(PROJECT_VERSION "4.5.5-dev") set(CUSTOM_VERSION_STRING "" CACHE STRING "Custom version string (if empty, use hard-coded default)") mark_as_advanced(CUSTOM_VERSION_STRING) if (CUSTOM_VERSION_STRING) set(PROJECT_VERSION ${CUSTOM_VERSION_STRING}) endif (CUSTOM_VERSION_STRING) set(SOVERSION 6) # It is a bit irritating, but this has to be set separately for now! SET(CPACK_PACKAGE_VERSION_MAJOR "4") SET(CPACK_PACKAGE_VERSION_MINOR "5") SET(CPACK_PACKAGE_VERSION_PATCH "5") # Cmake modules/macros are in a subdirectory to keep this file cleaner set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake) if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT) set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE) endif() if(NOT CMAKE_BUILD_TYPE) set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE) endif(NOT CMAKE_BUILD_TYPE) enable_language(C) set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION}) set(CPACK_PACKAGE_VENDOR "gromacs.org") set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation") set(CPACK_SET_DESTDIR "ON") set(CPACK_INCLUDE_TOPLEVEL_DIRECTORY 0) set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt") # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this... set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt") set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt") #must come after all cpack settings! include(CPack) ######################################################################## # Check and warn if cache generated on a different host is being reused ######################################################################## if(CMAKE_HOST_UNIX) execute_process(COMMAND hostname OUTPUT_VARIABLE TMP_HOSTNAME OUTPUT_STRIP_TRAILING_WHITESPACE) if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}") message(WARNING " The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}), is being reused! This could lead to inconsitencies; therefore, it is recommended to regenerate the cache!") endif() set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL "Hostname of the machine where the cache was generated.") endif() ######################################################################## # Fix stupid flags on Windows ######################################################################## SET(SHARED_LIBS_DEFAULT ON) IF( (CMAKE_GENERATOR MATCHES "Visual Studio" OR CMAKE_GENERATOR MATCHES "NMake") AND MSVC ) STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE}) SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE) STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG}) SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE) SET(SHARED_LIBS_DEFAULT OFF) ENDIF() IF(CMAKE_GENERATOR MATCHES "NMake" AND CMAKE_C_COMPILER_ID MATCHES "Intel") STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE}) SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE) STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG}) SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE) SET(SHARED_LIBS_DEFAULT OFF) ENDIF() set(GMX_EXTRA_LIBRARIES) ###################################################################### # compiler tests # these need ot be done early (before further tests). ##################################################################### include(CheckCCompilerFlag) include(CheckCXXCompilerFlag) include(gmxCFlags) gmx_c_flags() ######################################################################## # User input options # ######################################################################## option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF) option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF) option(GMX_THREADS "Build a parallel (thread-based) version of GROMACS (cannot be combined with MPI yet)" ON) option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON) mark_as_advanced(GMX_SOFTWARE_INVSQRT) option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF) mark_as_advanced(GMX_POWERPC_INVSQRT) option(GMX_FAHCORE "Build a library with mdrun functionality" OFF) mark_as_advanced(GMX_FAHCORE) option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF) set(GMX_ACCELERATION "auto" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran") set(GMX_FFT_LIBRARY "fftw3" CACHE STRING "FFT library choices: fftw3,fftw2,mkl,fftpack[built-in]") option(GMX_DISABLE_FFTW_MEASURE "Do not optimize FFTW setups (not needed with SSE)" OFF) mark_as_advanced(GMX_DISABLE_FFTW_MEASURE) set(GMX_QMMM_PROGRAM "none" CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca") option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF) mark_as_advanced(GMX_BROKEN_CALLOC) option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT}) option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON) mark_as_advanced(GMX_MPI_IN_PLACE) option(GMX_DLOPEN "Compile with dlopen, needed to read VMD supported file formats" ON) mark_as_advanced(GMX_DLOPEN) option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF) mark_as_advanced(GMX_IA32_ASM) option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF) mark_as_advanced(GMX_X86_64_ASM) option(USE_VERSION_H "Generate development version string/information" ON) mark_as_advanced(USE_VERSION_H) option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON) if(UNIX AND NOT APPLE) option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer \".a\" static archives (NOTE: this is enabled only for UNIX (excluding APPLE) platforms but it might not always work!" OFF) mark_as_advanced(GMX_PREFER_STATIC_LIBS) endif() ######################################################################## # Set up binary and library suffixing ######################################################################## set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).") set(GMX_LIBS_SUFFIX "" CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).") if (GMX_DEFAULT_SUFFIX) set(GMX_BINARY_SUFFIX "") set(GMX_LIBS_SUFFIX "") if (GMX_MPI) set(GMX_BINARY_SUFFIX "_mpi") set(GMX_LIBS_SUFFIX "_mpi") endif(GMX_MPI) if (GMX_DOUBLE) set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d") set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d") endif(GMX_DOUBLE) if (GMX_OPENMM) set (GMX_BINARY_SUFFIX "-gpu") set (GMX_LIBS_SUFFIX "_gpu") endif(GMX_OPENMM) mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX) message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"") message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"") else(GMX_DEFAULT_SUFFIX) mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX) message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"") message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"") endif(GMX_DEFAULT_SUFFIX) set(PKG_CFLAGS "") if(GMX_DOUBLE) set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE") endif(GMX_DOUBLE) if(GMX_SOFTWARE_INVSQRT) set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT") endif(GMX_SOFTWARE_INVSQRT) if(GMX_POWERPC_INVSQRT) set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT") endif(GMX_POWERPC_INVSQRT) ######################################################################## #Process MPI settings ######################################################################## include(CheckCSourceCompiles) # for gmxTestMPI_IN_PLACE if(GMX_MPI) if(GMX_THREADS) #message(FATAL_ERROR "Thread-based parallelization conflicts with MPI.") set(GMX_THREADS OFF CACHE BOOL "Thread-based parallelization conflicts with MPI." FORCE) endif(GMX_THREADS) find_package(MPI) if(MPI_FOUND) set(GROMACS_C_FLAGS ${GROMACS_FLAGS} ${MPI_COMPILE_FLAGS}) set(GROMACS_LINKER_FLAGS ${GROMACS_LINKER_FLAGS} ${MPI_LINK_FLAGS}) include_directories(${MPI_INCLUDE_PATH}) list(APPEND GMX_EXTRA_LIBRARIES ${MPI_LIBRARIES}) if(GMX_FAHCORE) add_definitions( -DMPI ) #for FAHCORE endif(GMX_FAHCORE) include(gmxTestMPI_IN_PLACE) if (GMX_MPI_IN_PLACE) gmx_test_mpi_in_place(MPI_IN_PLACE_EXISTS) endif (GMX_MPI_IN_PLACE) # test for unsuitable versions of OpenMPI exec_program(${MPIEXEC} ARGS --version OUTPUT_VARIABLE MPI_TYPE RETURN_VALUE MPI_EXEC_RETURN) if(MPI_EXEC_RETURN EQUAL 0) if(MPI_TYPE MATCHES "Open MPI|OpenRTE") string(REGEX MATCH "[0-9]+\\.[0-9]*\\.?[0-9]*" MPI_VERSION ${MPI_TYPE}) if(MPI_VERSION VERSION_LESS "1.4.1") MESSAGE(WARNING " There are known problems with OpenMPI version < 1.4.1. Please consider updating your OpenMPI.") endif(MPI_VERSION VERSION_LESS "1.4.1") unset(MPI_VERSION) else(MPI_TYPE MATCHES "Open MPI|OpenRTE") # This is not OpenMPI, so give the old generic warning message MESSAGE(WARNING " There are known problems with some MPI implementations: MVAPICH2 version <= 1.4.1 Please consider updating your MPI if applicable.") endif(MPI_TYPE MATCHES "Open MPI|OpenRTE") unset(MPI_TYPE) endif(MPI_EXEC_RETURN EQUAL 0) else(MPI_FOUND) message(FATAL_ERROR "MPI support requested, but no MPI compiler found.") endif(MPI_FOUND) include(gmxTestCatamount) gmx_test_catamount(GMX_CRAY_XT3) if(GMX_CRAY_XT3) set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_CRAY_XT3") set(GMX_NO_SYSTEM 1) set(GMX_NO_NICE 1) endif(GMX_CRAY_XT3) set(GMX_LIB_MPI 1) set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_LIB_MPI") endif(GMX_MPI) ####################################################################### # Check for options incompatible with OpenMM build # ####################################################################### if(GMX_OPENMM) cmake_minimum_required(VERSION 2.6.4) # we'll use the built-in fft to avoid unnecessary dependencies string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY) if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK") message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!") set(GMX_FFT_LIBRARY "fftpack" CACHE STRING "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE) endif() if(GMX_MPI) message(FATAL_ERROR "The OpenMM build is not compatible with MPI!") endif(GMX_MPI) if(GMX_THREADS) message(STATUS "Threads are not compatible with OpenMM build, disabled!") set(GMX_THREADS OFF CACHE BOOL "Threads are not compatible with OpenMM build, disabled!" FORCE) endif(GMX_THREADS) if(GMX_SOFTWARE_INVSQRT) set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE) endif(GMX_SOFTWARE_INVSQRT) string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION) if(NOT GMX_ACCELERATION STREQUAL "NONE") message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!") set(GMX_ACCELERATION "none" CACHE STRING "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE) endif() if(GMX_FAHCORE) message(FATAL_ERROR "The OpenMM build does not support FAH build!") endif(GMX_FAHCORE) if(GMX_DOUBLE) message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!") endif() # mark as advanced the unused variables mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY GMX_QMMM_PROGRAM GMX_THREADS GMX_DOUBLE) else(GMX_OPENMM) mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY GMX_QMMM_PROGRAM GMX_THREADS GMX_DOUBLE) endif(GMX_OPENMM) ######################################################################## # Basic system tests (standard libraries, headers, functions, types) # ######################################################################## include(CheckIncludeFiles) check_include_files(string.h HAVE_STRING_H) check_include_files(math.h HAVE_MATH_H) check_include_files(limits.h HAVE_LIMITS_H) check_include_files(memory.h HAVE_MEMORY_H) check_include_files(unistd.h HAVE_UNISTD_H) check_include_files(direct.h HAVE_DIRECT_H) check_include_files(pwd.h HAVE_PWD_H) check_include_files(stdint.h HAVE_STDINT_H) check_include_files(stdlib.h HAVE_STDLIB_H) check_include_files(pthread.h HAVE_PTHREAD_H) check_include_files(dirent.h HAVE_DIRENT_H) check_include_files(inttypes.h HAVE_INTTYPES_H) check_include_files(regex.h HAVE_REGEX_H) check_include_files(sys/types.h HAVE_SYS_TYPES_H) check_include_files(sys/stat.h HAVE_SYS_STAT_H) check_include_files(sys/time.h HAVE_SYS_TIME_H) check_include_files(rpc/rpc.h HAVE_RPC_RPC_H) check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H) # SSE support check_include_files(xmmintrin.h HAVE_XMMINTRIN_H) check_include_files(emmintrin.h HAVE_EMMINTRIN_H) check_include_files(pmmintrin.h HAVE_PMMINTRIN_H) check_include_files(smmintrin.h HAVE_SMMINTRIN_H) check_include_files(io.h HAVE_IO_H) include(CheckFunctionExists) check_function_exists(strcasecmp HAVE_STRCASECMP) check_function_exists(strdup HAVE_STRDUP) check_function_exists(vprintf HAVE_VPRINTF) check_function_exists(memcmp HAVE_MEMCMP) check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN) check_function_exists(memalign HAVE_MEMALIGN) check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC) check_function_exists(gettimeofday HAVE_GETTIMEOFDAY) check_function_exists(isnan HAVE_ISNAN) check_function_exists(_isnan HAVE__ISNAN) check_function_exists(fsync HAVE_FSYNC) check_function_exists(_fileno HAVE__FILENO) check_function_exists(fileno HAVE_FILENO) check_function_exists(_commit HAVE__COMMIT) check_function_exists(lstat HAVE_LSTAT) include(CheckLibraryExists) check_library_exists(m sqrt "" HAVE_LIBM) check_library_exists(m cbrt "" HAVE_CBRT) include(CheckTypeSize) check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL check_type_size("int" SIZEOF_INT) check_type_size("long int" SIZEOF_LONG_INT) check_type_size("long long int" SIZEOF_LONG_LONG_INT) check_type_size("off_t" SIZEOF_OFF_T) check_type_size("void *" SIZEOF_VOIDP) if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8) set(GMX_64_BIT TRUE) else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8) set(GMX_64_BIT FALSE) endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8) # Check for some basic types that we *need*, so set these to int if they are not present check_type_size(uid_t uid_t) if(NOT uid_t) set(uid_t int) else(NOT uid_t) set(uid_t 0) endif(NOT uid_t) check_type_size(gid_t gid_t) if(NOT gid_t) set(gid_t 1) else(NOT gid_t) set(gid_t 0) endif(NOT gid_t) check_type_size(size_t size_t) if(NOT size_t) set(size_t int) else(NOT size_t) set(size_t 0) endif(NOT size_t) check_type_size(off_t off_t) if(NOT off_t) set(off_t int) else(NOT off_t) set(off_t 0) endif(NOT off_t) include(TestBigEndian) test_big_endian(GMX_INTEGER_BIG_ENDIAN) ######################################################################## # Find external packages # ######################################################################## if(UNIX AND NOT APPLE) if(GMX_PREFER_STATIC_LIBS) SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES}) if(BUILD_SHARED_LIBS) message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)") set(BUILD_SHARED_LIBS OFF CACHE BOOL "Enable shared libraries (can be problematic with MPI, Windows)" FORCE) endif() endif() endif() option(GMX_XML "Use libxml2 to parse xml files" ON) if (GMX_XML) find_package(LibXml2) set(PKG_XML "") if(LIBXML2_FOUND) include_directories(${LIBXML2_INCLUDE_DIR}) set(PKG_XML libxml-2.0) set(XML_LIBRARIES ${LIBXML2_LIBRARIES}) set(HAVE_LIBXML2 1) endif(LIBXML2_FOUND) endif(GMX_XML) option(GMX_GSL "Add support for gsl" OFF) if (GMX_GSL) find_package(gsl) set(PKG_GSL "") if(GSL_FOUND) include_directories(${GSL_INCLUDE_DIR}) set(PKG_GSL gsl) set(HAVE_LIBGSL 1) endif(GSL_FOUND) endif (GMX_GSL) option(GMX_X11 "Use X window system" OFF) if (GMX_X11) find_package(X11) # X11 includes/libraries are only set in the ngmx subdirectory! if(X11_FOUND) set(HAVE_X11 1) endif(X11_FOUND) endif(GMX_X11) if(GMX_THREADS) set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREADS") include(ThreadMPI) set(THREAD_MPI_LIB thread_mpi) set(GMX_MPI 1) string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY}) if(${GMX_FFT_LIBRARY} STREQUAL "FFTW2") message(FATAL_ERROR "FFTW2 can't be used with threads. Try fftw3 or mkl.") endif() endif(GMX_THREADS) if(GMX_OPENMM) set(CUDA_BUILD_EMULATION OFF) find_package(CUDA 3.1 REQUIRED) add_definitions(-DGMX_OPENMM) if(CMAKE_BUILD_TYPE STREQUAL "DEBUG") set(CUDA_VERBOSE_BUILD ON) endif() find_package(OpenMM) endif(GMX_OPENMM) if(APPLE) find_library(ACCELERATE_FRAMEWORK Accelerate) list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK}) endif(APPLE) if(CYGWIN) set(GMX_CYGWIN 1) endif(CYGWIN) # only bother with finding git and using version.h if the source is a git repo if(EXISTS "${CMAKE_SOURCE_DIR}/.git") if(USE_VERSION_H) # We need at least git v1.5.1 be able to parse git's date output. If not # fund or the version is too small, we can't generate version information. find_package(Git 1.5.1) # this should at some point become VERSION_LESS if(NOT Git_FOUND OR Git_VERSION STRLESS "1.5.1") message("No compatible git version found, won't be able to generate proper development version information.") set(USE_VERSION_H OFF) endif() endif() else() set(USE_VERSION_H OFF) endif() if (GMX_DLOPEN) list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}") else(GMX_DLOPEN) set(PKG_DL_LIBS) endif (GMX_DLOPEN) ######################################################################## # Generate development version info for cache ######################################################################## # set(GEN_VERSION_INFO_INTERNAL "ON") # include(gmxGenerateVersionString) ######################################################################## # Our own GROMACS tests ######################################################################## add_definitions( -DHAVE_CONFIG_H ) include_directories(${CMAKE_BINARY_DIR}/src) include_directories(${CMAKE_SOURCE_DIR}/include) include(gmxCheckBuildUserTime) gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE) include(gmxTestFloatFormat) gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER GMX_IEEE754_BIG_ENDIAN_WORD_ORDER) include(gmxTestLargeFiles) gmx_test_large_files(GMX_LARGEFILES) check_function_exists(fseeko HAVE_FSEEKO) include(gmxTestSignal) gmx_test_retsigtype(RETSIGTYPE) gmx_test_sigusr1(HAVE_SIGUSR1) include(gmxTestInline) gmx_test_inline(INLINE_KEYWORD) include(gmxTestRestrict) gmx_test_inline(RESTRICT_KEYWORD) include(gmxTestPipes) gmx_test_pipes(HAVE_PIPES) include(gmxTestIsfinite) gmx_test_isfinite(HAVE_ISFINITE) gmx_test__isfinite(HAVE__ISFINITE) gmx_test__finite(HAVE__FINITE) include(gmxTestInlineASM) gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM) gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM) # turn on SSE if supported with reasonable defaults. if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM) if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)" OR CYGWIN) set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE) # Determine the assembler/compiler to use else() set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE) endif() endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM) include(gmxTestXDR) gmx_test_xdr(GMX_SYSTEM_XDR) if(NOT GMX_SYSTEM_XDR) set(GMX_INTERNAL_XDR 1) set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR") endif(NOT GMX_SYSTEM_XDR) # Process nonbonded accelerated kernels settings string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION}) if(${GMX_ACCELERATION} STREQUAL "NONE") # nothing to do elseif(${GMX_ACCELERATION} STREQUAL "SSE") if (GMX_64_BIT) set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE) else (GMX_64_BIT) set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE) endif (GMX_64_BIT) if(CMAKE_GENERATOR MATCHES "Visual Studio" OR CMAKE_GENERATOR MATCHES NMake ) option(GMX_ASM_USEASM_NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON) else() option(GMX_ASM_USEASM_NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF) endif() mark_as_advanced(GMX_ASM_USEASM_NASM) if (NOT GMX_64_BIT) # for 32-bit compiles, we might need to turn on sse CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE) if (XFLAGS_SSE) set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}") endif (XFLAGS_SSE) CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE) if (XXFLAGS_SSE) set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}") endif (XXFLAGS_SSE) endif (NOT GMX_64_BIT) if(GMX_IA32_ASM) if(GMX_DOUBLE) set(GMX_IA32_SSE2 1) else() set(GMX_IA32_SSE 1) endif() elseif(GMX_X86_64_ASM) if(GMX_DOUBLE) set(GMX_X86_64_SSE2 1) else() set(GMX_X86_64_SSE 1) endif() endif() # if(HAVE_PMMINTRIN_H) # set(GMX_SSE3 1) # endif(HAVE_PMMINTRIN_H) # if(HAVE_SMMINTRIN_H) # set(GMX_SSE4_1 1) # endif(HAVE_SMMINTRIN_H) elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN") set(GMX_FORTRAN 1) #these are switch on by default sometimes set(GMX_IA32_ASM 0) set(GMX_GMX_X86_64_ASM 0) elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE") # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file message(STATUS "Configuring for BlueGene") set(GMX_BLUEGENE 1) if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL") set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE) set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE) endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL") set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE) set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE) set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE) set(GMX_THREADS OFF CACHE BOOL "Threads not compatible with BlueGene, disabled!" FORCE) set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE) elseif(${GMX_ACCELERATION} STREQUAL "POWER6") set(GMX_POWER6 1) set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE) set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE) elseif(${GMX_ACCELERATION} STREQUAL "IA64") set(GMX_IA64_ASM 1) set(DISABLE_WATERWATER_NLIST 1) set(DISABLE_WATER_NLIST 1) elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC") check_include_files(altivec.h HAVE_ALTIVEC_H) if(HAVE_ALTIVEC_H) set(GMX_PPC_ALTIVEC 1) endif(HAVE_ALTIVEC_H) else(${GMX_ACCELERATION} STREQUAL "NONE") MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of auto, none, SSE, Fortran, BlueGene, Power6, ia64, altivec") endif(${GMX_ACCELERATION} STREQUAL "NONE") if(GMX_FORTRAN OR GMX_POWER6) if (GMX_THREADS) message(FATAL_ERROR "FORTRAN/POWER6 is incompatible with threads and only provides a speed-up on certain IBM compilers. Disable FORTRAN (or threads if you really want to use FORTRAN kernels).") endif(GMX_THREADS) enable_language(Fortran) include(FortranCInterface) discover_fortran_mangling(prefix isupper suffix extra_under_score found) if(extra_under_score) set(extrasuffix "_") endif(extra_under_score) if(prefix) set(prefix "${prefix} ##") endif(prefix) if(suffix) set(suffix "## ${suffix}") if(extrasuffix) set(extrasuffix "${suffix}${extrasuffix}") endif(extrasuffix) else(suffix) if(extrasuffix) # Don't know if this is needed, but it can't hurt set(extrasuffix "## ${extrasuffix}") endif(extrasuffix) endif(suffix) if(isupper) set(F77_FUNCDEF "${prefix} NAME ${suffix}") set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}") else(isupper) set(F77_FUNCDEF "${prefix} name ${suffix}") set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}") endif(isupper) else(GMX_FORTRAN OR GMX_POWER6) set(F77_FUNCDEF "name ## _") set(F77_FUNCDEF_ "name ## _") endif(GMX_FORTRAN OR GMX_POWER6) # Process QM/MM Settings string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM}) if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN") set(GMX_QMMM_GAUSSIAN 1) elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC") set(GMX_QMMM_MOPAC 1) elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS") set(GMX_QMMM_GAMESS 1) elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA") set(GMX_QMMM_ORCA 1) elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE") # nothing to do else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN") MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None") endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN") # Process FFT library settings - if not OpenMM build string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY}) set(PKG_FFT "") set(PKG_FFT_LIBS "") if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3") # MESSAGE(STATUS "Using external FFT library - fftw3") if(GMX_DOUBLE) find_package(FFTW3 REQUIRED) include_directories(${FFTW3_INCLUDE_DIR}) set(FFT_LIBRARIES ${FFTW3_LIBRARIES}) set(PKG_FFT "fftw3") else(GMX_DOUBLE) find_package(FFTW3F REQUIRED) include_directories(${FFTW3F_INCLUDE_DIR}) set(FFT_LIBRARIES ${FFTW3F_LIBRARIES}) set(PKG_FFT "fftw3f") endif(GMX_DOUBLE) if(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND) MESSAGE(FATAL_ERROR "Cannot find fftw3 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!") endif(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND) set(GMX_FFT_FFTW3 1) elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTW2") # MESSAGE(STATUS "Using external FFT library - fftw2") if(GMX_DOUBLE) find_package(FFTW2 REQUIRED) else(GMX_DOUBLE) find_package(FFTW2F REQUIRED) endif(GMX_DOUBLE) if(NOT FFTW2_FOUND) MESSAGE(FATAL_ERROR "Cannot find fftw2 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!") endif(NOT FFTW2_FOUND) include_directories(${FFTW2_INCLUDE_DIR}) set(FFT_LIBRARIES ${FFTW2_LIBRARIES}) set(PKG_FFT_LIBS ${FFTW2_LIBRARIES}) if("${FFTW2_LIBRARIES}" MATCHES "dfftw") set(FFTW2_NAME_DFFTW 1) elseif("${FFTW2_LIBRARIES}" MATCHES "sfftw") set(FFTW2_NAME_SFFTW 1) else("${FFTW2_LIBRARIES}" MATCHES "dfftw") set(FFTW2_NAME_FFTW 1) endif("${FFTW2_LIBRARIES}" MATCHES "dfftw") set(GMX_FFT_FFTW2 1) elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL") # MESSAGE(STATUS "Using external FFT library - Intel MKL") find_package(MKL REQUIRED) include_directories(${MKL_INCLUDE_DIR}) set(FFT_LIBRARIES ${MKL_LIBRARIES}) set(PKG_FFT_LIBS ${MKL_LIBRARIES}) set(GMX_FFT_MKL 1) set(HAVE_MKL 1) #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML") # MESSAGE(STATUS "Using external FFT library - AMD core math library") # set(GMX_FFT_ACML 1) elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK") MESSAGE(STATUS "Using internal FFT library - fftpack") set(GMX_FFT_FFTPACK 1) else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3") MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, fftw2, mkl, acml, fftpack") endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3") # MKL has BLAS/LAPACK routines if(HAVE_MKL OR ACCELERATE_FRAMEWORK) set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in") set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in") else(HAVE_MKL OR ACCELERATE_FRAMEWORK) set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in") set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in") if(GMX_EXTERNAL_BLAS) #FindBLAS needs Fortran enable_language(Fortran) if (GMX_BLAS_USER) list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER}) else(GMX_BLAS_USER) find_package(BLAS REQUIRED) list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES}) endif(GMX_BLAS_USER) endif(GMX_EXTERNAL_BLAS) if(GMX_EXTERNAL_LAPACK) #FindLAPACK needs Fortran enable_language(Fortran) if (GMX_LAPACK_USER) list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER}) else(GMX_LAPACK_USER) find_package(LAPACK REQUIRED) list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES}) endif(GMX_LAPACK_USER) endif(GMX_EXTERNAL_LAPACK) endif(HAVE_MKL OR ACCELERATE_FRAMEWORK) mark_as_advanced(GMX_EXTERNAL_LAPACK) mark_as_advanced(GMX_EXTERNAL_BLAS) # Math and thread libraries must often come after all others when linking... if(HAVE_LIBM) list(APPEND GMX_EXTRA_LIBRARIES m) endif(HAVE_LIBM) if(GMX_FAHCORE) set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING "Path to swindirect.h") include_directories(${COREWRAP_INCLUDE_DIR}) endif(GMX_FAHCORE) # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # # # these are set after everything else if (NOT DEFINED GROMACS_C_FLAGS_SET) set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags" FORCE) set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING "Flags used by the compiler during all build types" FORCE) set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING "Flags used by the compiler during all build types" FORCE) set(CMAKE_EXE_LINKER_FLAGS "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}" CACHE STRING "Linker flags" FORCE) endif (NOT DEFINED GROMACS_C_FLAGS_SET) ######################################################################## # Specify install locations and which subdirectories to process # ######################################################################## if ( DEFINED GMXLIB ) set(LIB_INSTALL_DIR "${CMAKE_INSTALL_PREFIX}/${GMXLIB}") else() set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib) endif() set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin) set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs) set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man) set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include) set(GMXLIBDIR ${DATA_INSTALL_DIR}/top) ################################################################## # Shared library settings - Darwin uses INSTALL_NAME_DIR instead! ################################################################## if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin") set(CMAKE_SKIP_BUILD_RPATH FALSE) set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE) set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}") set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE) endif() add_subdirectory(share) add_subdirectory(include) add_subdirectory(man) add_subdirectory(src) add_subdirectory(scripts) ####################### ## uninstall target ####################### CONFIGURE_FILE( "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in" "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake" IMMEDIATE @ONLY) ########################### ADD_CUSTOM_TARGET(uninstall "${CMAKE_COMMAND}" -P "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake") ########################### ######################################################################## # Tests # ######################################################################## include(CTest) mark_as_advanced(BUILD_TESTING) IF(BUILD_TESTING) enable_testing() add_subdirectory(tests) ENDIF()