cmake_minimum_required(VERSION 2.8) # Keep CMake suitably quiet on Cygwin set(CMAKE_LEGACY_CYGWIN_WIN32 0) # Remove when CMake >= 2.8.4 is required # Allows CPack to act differently for normal tools and mdrun (e.g. because of MPI) set(CPACK_COMPONENT_GROUP_TOOLS_DESCRIPTION "All GROMACS executable tools") set(CPACK_COMPONENT_GROUP_MDRUN_DESCRIPTION "GROMACS executable for running simulations") # override bugs on OS X where Cmake picks gcc (GNU) for C instead of system default cc (Clang). if(APPLE) set(CMAKE_C_COMPILER_INIT "cc") endif(APPLE) project(Gromacs C) 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 "4.6-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 ${CUSTOM_VERSION_STRING}) endif (CUSTOM_VERSION_STRING) set(SOVERSION 6) # It is a bit irritating, but this has to be set separately for now! SET(CPACK_PACKAGE_VERSION_MAJOR "4") SET(CPACK_PACKAGE_VERSION_MINOR "6") #SET(CPACK_PACKAGE_VERSION_PATCH "0") # The numerical gromacs version. It is 40600 for 4.6.0. # The #define GMX_VERSION in gmx_header_config_h is set to this value. math(EXPR NUM_VERSION "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100") if(CPACK_PACKAGE_VERSION_PATCH) math(EXPR NUM_VERSION "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}") endif() # The API version tracks the numerical Gromacs version (for now). # It is potentially different from the Gromacs version in the future, if # the programs/libraries diverge from the presumably more stable API. # The #define GMX_API_VERSION in version.h is set to this value to # provide backward compatibility of software written against the Gromacs API. set(API_VERSION ${NUM_VERSION}) # 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 AND UNIX) 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(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.") mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH) set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION}) set(CPACK_PACKAGE_VENDOR "gromacs.org") set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation") if (NOT GMX_USE_RELATIVE_INSTALL_PATH) set(CPACK_SET_DESTDIR "ON") endif() set(CPACK_RESOURCE_FILE_WELCOME "${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 "${CMAKE_SOURCE_DIR}/COPYING") set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt") set(CPACK_SOURCE_IGNORE_FILES ".isreposource;.git;.gitignore") set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake") SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man") set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org") #must come after all cpack settings! include(CPack) ######################################################################## # Check and warn if cache generated on a different host is being reused ######################################################################## if(CMAKE_HOST_UNIX) execute_process(COMMAND hostname OUTPUT_VARIABLE TMP_HOSTNAME OUTPUT_STRIP_TRAILING_WHITESPACE) if(GMX_BUILD_HOSTNAME AND NOT "${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() ######################################################################## # User input options - enable C++ - before any CXX flags are changed # ######################################################################## option(GMX_GPU "Enable GPU acceleration" ON) option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF) option(GMX_FORCE_CXX "Enable C++ compilation even if not necessary" OFF) mark_as_advanced(GMX_FORCE_CXX) if(GMX_GPU OR GMX_OPENMM OR GMX_FORCE_CXX) enable_language(CXX) endif() set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)") ######################################################################## # Fix stupid flags on Windows ######################################################################## SET(SHARED_LIBS_DEFAULT ON) IF( WIN32 AND NOT CYGWIN) option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON) mark_as_advanced(GMX_PREFER_STATIC_LIBS) SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows IF (GMX_PREFER_STATIC_LIBS) #Only setting Debug and Release flags. Others configurations current not used. 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) if(CMAKE_CXX_COMPILER_LOADED) STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE}) SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE) STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG}) SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE) endif() ENDIF() #Workaround for cmake bug 13174. Replace deprecated options. IF( CMAKE_C_COMPILER_ID MATCHES "Intel" ) STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG}) SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE) ENDIF() IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" AND CMAKE_CXX_COMPILER_LOADED) STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG}) STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG}) SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE) STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE}) SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE) ENDIF() ENDIF() ######################################################################## # 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_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" 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) include(gmxDetectAcceleration) if(NOT DEFINED GMX_CPU_ACCELERATION) if(CMAKE_CROSSCOMPILING) set(GMX_SUGGESTED_CPU_ACCELERATION "None") else(CMAKE_CROSSCOMPILING) gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION) endif(CMAKE_CROSSCOMPILING) endif(NOT DEFINED GMX_CPU_ACCELERATION) set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@" CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran") set(GMX_FFT_LIBRARY "fftw3" CACHE STRING "FFT library choices: fftw3,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(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON) mark_as_advanced(GMX_MPI_IN_PLACE) option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON) mark_as_advanced(GMX_LOAD_PLUGINS) option(GMX_OPENMP "Enable OpenMP-based multithreading" ON) 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) option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static archives (not available on non-*nix platforms and it will only work if static versions of external dependencies are available and found)!" OFF) mark_as_advanced(GMX_PREFER_STATIC_LIBS) endif() option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF) mark_as_advanced(GMX_CYCLE_SUBCOUNTERS) ###################################################################### # Compiler tests # These need to be done early (before further tests). ##################################################################### # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution # are used with permission from CMake v2.8.9 so that GROMACS can detect # invalid options with the Intel Compilers. # These files should be removed from the source tree when a CMake version that # includes the features in question becomes required for building GROMACS. include(CheckCCompilerFlag) if(CMAKE_CXX_COMPILER_LOADED) include(CheckCXXCompilerFlag) endif() # OpenMP check must come before other CFLAGS! if(GMX_OPENMP) find_package(OpenMP) if(OPENMP_FOUND) #- only set linker flag, if user didn't set them manual #- cmake on windows doesn't support linker flags passed to target_link_libraries # (cmake treats /openmp as \openmp library file) and no openmp linker flags are needed if(NOT (WIN32 AND NOT CYGWIN)) if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP) set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread") set(OpenMP_SHARED_LINKER_FLAGS "") else() if(NOT DEFINED OpenMP_LINKER_FLAGS) set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}") endif() if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS) set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}") endif() endif() endif() else(OPENMP_FOUND) message(WARNING "Compiler not supporting OpenMP. This might hurt your performance a lot, " "in particular with GPUs. Try using a different compiler (Intel is good on x86) " "if you can - for now we are proceeding by turning off OpenMP.") set(GMX_OPENMP OFF CACHE STRING "Compiler does not support OpenMP." FORCE) endif(OPENMP_FOUND) endif() include(gmxCFlags) gmx_c_flags() include(gmxGetCompilerVersion) get_compiler_version() # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on. # Detect here whether applying a workaround is needed and will apply it later # on the affected files. include(gmxGCC44O3BugWorkaround) gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND) ######################################################################## # Set up binary and library suffixing ######################################################################## set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).") set(GMX_LIBS_SUFFIX "" CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).") if (GMX_DEFAULT_SUFFIX) set(GMX_BINARY_SUFFIX "") set(GMX_LIBS_SUFFIX "") if (GMX_MPI) set(GMX_BINARY_SUFFIX "_mpi") set(GMX_LIBS_SUFFIX "_mpi") endif(GMX_MPI) if (GMX_DOUBLE) set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d") set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d") endif(GMX_DOUBLE) if (GMX_OPENMM) set (GMX_BINARY_SUFFIX "-openmm") set (GMX_LIBS_SUFFIX "_openmm") endif(GMX_OPENMM) mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX) if (NOT SUFFIX_QUIETLY) message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"") message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"") endif (NOT SUFFIX_QUIETLY) else(GMX_DEFAULT_SUFFIX) mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX) if (NOT SUFFIX_QUIETLY) message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"") message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"") endif (NOT SUFFIX_QUIETLY) endif(GMX_DEFAULT_SUFFIX) set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "") set(PKG_CFLAGS "") if(GMX_DOUBLE) set(PKG_CFLAGS "${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(gmxManageMPI) ####################################################################### # Check for options incompatible with OpenMM build # ####################################################################### if(GMX_OPENMM) # 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_THREAD_MPI) message(STATUS "Thread-MPI not compatible with OpenMM, disabled!") set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with OpenMM build, disabled!" FORCE) endif(GMX_THREAD_MPI) if(GMX_OPENMP) message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled") set(GMX_OPENMP OFF CACHE BOOL "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE) endif() 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_CPU_ACCELERATION} GMX_CPU_ACCELERATION) if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE") message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!") set(GMX_CPU_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_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE) else(GMX_OPENMM) mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY GMX_QMMM_PROGRAM GMX_THREAD_MPI 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) check_include_files(io.h HAVE_IO_H) check_include_files(sched.h HAVE_SCHED_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) check_function_exists(sigaction HAVE_SIGACTION) check_function_exists(sysconf HAVE_SYSCONF) check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY) check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY) check_function_exists(rsqrt HAVE_RSQRT) check_function_exists(rsqrtf HAVE_RSQRTF) check_function_exists(sqrtf HAVE_SQRTF) 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) if(GMX_PREFER_STATIC_LIBS) # On Linux .a is the static library suffix, on Mac OS X .lib can also # be used, so we'll add both to the preference list. SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES}) if(SHARED_LIBS_DEFAULT) if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request. message(WARNING "Static libraries requested, and shared Gromacs libraries requested.") elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off. message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)") set(SHARED_LIBS_DEFAULT OFF) endif() endif() endif() endif() option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT}) option(GMX_GSL "Add support for gsl" OFF) if (GMX_GSL) find_package(gsl) set(PKG_GSL "") if(GSL_FOUND) include_directories(${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) include(ThreadMPI) set(THREAD_MPI_LIB thread_mpi) if(GMX_THREAD_MPI) tmpi_get_source_list(THREAD_MPI_SRC) set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI") set(GMX_MPI 1) else(GMX_THREAD_MPI) tmpi_get_source_list(THREAD_MPI_SRC NOMPI) endif(GMX_THREAD_MPI) 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(GMX_GPU) if(GMX_DOUBLE) message(WARNING "GPU acceleration is not available in double precision, disabled!") set(GMX_GPU OFF CACHE BOOL "Enable GPU acceleration" FORCE) endif() endif(GMX_GPU) if(GMX_GPU) # We support CUDA >=v3.2 on *nix, but <= v4.1 doesn't work with MSVC if(MSVC) find_package(CUDA 4.1) else() find_package(CUDA 3.2) endif() if (NOT EXISTS ${CUDA_TOOLKIT_ROOT_DIR}) message(FATAL_ERROR " mdrun supports native GPU acceleration on NVIDIA hardware with compute capability >=2.0. This requires the NVIDIA CUDA library, which was not found; the location can be hinted by setting CUDA_TOOLKIT_ROOT_DIR. CPU or GPU acceleration can be selected at runtime, but if you are sure you can not make use of GPU acceleration, disable it by setting the CMake variable GMX_GPU=OFF.") endif() if(NOT GMX_OPENMP) message(WARNING " In order to use GPU acceleration efficiently, mdrun requires OpenMP multithreding. Without OpenMP only a single CPU core per GPU can be used which is suboptimal. Note that with MPI multiple processes can be forced to use a single GPU, but this typically inefficient.") endif() include(gmxManageNvccConfig) # Check whether we can use atomic operations needed for polling wait for GPU # (to avoid the cudaStreamSynchronize + ECC bug). # With thread-MPI testing atomics has already been carried out, but without # thread-MPI we need to invoke the atomics test independently. if (NOT GMX_THREAD_MPI) set(TEST_TMPI_ATOMICS_ONLY ON CACHE INTERNAL "Test only the atomic operations of thread-MPI.") include(ThreadMPI) endif() # we need this linker flag in case if we have ld >= 2.22 (typically with gcc 4.5+), # but it's too cumbersome to check the ld version and the flag should not hurt if(CMAKE_COMPILER_IS_GNUCC) set(GROMACS_LINKER_FLAGS "-Wl,--add-needed ${GROMACS_LINKER_FLAGS}") endif() endif() # Annoyingly enough, FindCUDA leaves a few variables behind as non-advanced. # We need to mark these advanced outside the conditional, otherwise, if the user # tuns GMX_GPU=OFF after a failed cmake pass, these variables will be left behind. mark_as_advanced(CUDA_BUILD_CUBIN CUDA_BUILD_EMULATION CUDA_SDK_ROOT_DIR CUDA_VERBOSE_BUILD) if(APPLE) find_library(ACCELERATE_FRAMEWORK Accelerate) list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK}) endif(APPLE) if(CYGWIN) set(GMX_CYGWIN 1) endif(CYGWIN) if(WIN32 AND NOT CYGWIN) set(GMX_NATIVE_WINDOWS 1) endif() # only bother with finding git and using version.h if the source is a git repo if(EXISTS "${CMAKE_SOURCE_DIR}/.git") if(USE_VERSION_H) # We need at least git v1.5.3 be able to parse git's date output. If not # found or the version is too small, we can't generate version information. find_package(Git) # Find out the git version if(GIT_FOUND AND NOT GIT_VERSION) execute_process(COMMAND ${GIT_EXECUTABLE} "--version" OUTPUT_VARIABLE _exec_out OUTPUT_STRIP_TRAILING_WHITESPACE) string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out}) set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version") mark_as_advanced(GIT_VERSION) endif() if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3") message("No compatible git version found, won't be able to generate proper development version information.") set(USE_VERSION_H OFF) endif() endif() else() set(USE_VERSION_H OFF) endif() ######################################################################## # Generate development version info for cache ######################################################################## # set(GEN_VERSION_INFO_INTERNAL "ON") # include(gmxGenerateVersionString) ######################################################################## # Our own GROMACS tests ######################################################################## add_definitions( -DHAVE_CONFIG_H ) include_directories(${CMAKE_BINARY_DIR}/src) include_directories(${CMAKE_BINARY_DIR}/include) include_directories(${CMAKE_SOURCE_DIR}/include) include(gmxTestInlineASM) gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM) include(gmxSetBuildInformation) gmx_set_build_information() if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD) # The timestep counter headers do not include config.h add_definitions(-DHAVE_RDTSCP) endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD) 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) include(gmxTestSignal) gmx_test_sigusr1(HAVE_SIGUSR1) include(gmxTestInline) gmx_test_inline(INLINE_KEYWORD) include(gmxTestRestrict) gmx_test_restrict(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(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_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION}) if(${GMX_CPU_ACCELERATION} STREQUAL "NONE") # nothing to do elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2") GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS) if(NOT GNU_SSE2_CFLAG) GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS) endif(NOT GNU_SSE2_CFLAG) if (CMAKE_CXX_COMPILER_LOADED) GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS) if(NOT GNU_SSE2_CXXFLAG) GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS) endif(NOT GNU_SSE2_CXXFLAG) endif() # We dont warn for lacking SSE2 flag support, since that is probably standard today. # Only test the include after we have tried to add the correct flag for SSE2 support check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS}) if(NOT HAVE_EMMINTRIN_H) message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.") endif(NOT HAVE_EMMINTRIN_H) set(GMX_CPU_ACCELERATION_X86_SSE2 1) # The user should not be able to set this orthogonally to the acceleration set(GMX_X86_SSE2 1) if (NOT ACCELERATION_QUIETLY) message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.") endif() elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1") GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS) if (NOT GNU_SSE4_CFLAG) GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS) endif(NOT GNU_SSE4_CFLAG) if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG) message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.") # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1 # intrinsics when SSE2 support is enabled, so we try that instead. GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS) endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG) if (CMAKE_CXX_COMPILER_LOADED) GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG) if (NOT GNU_SSE4_CXXFLAG) GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS) endif(NOT GNU_SSE4_CXXFLAG) if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG) message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.") # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1 # intrinsics when SSE2 support is enabled, so we try that instead. GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS) endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG) endif() # This must come after we have added the -msse4.1 flag on some platforms. check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS}) if(NOT HAVE_SMMINTRIN_H) message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.") endif(NOT HAVE_SMMINTRIN_H) set(GMX_CPU_ACCELERATION_X86_SSE4_1 1) # The user should not be able to set this orthogonally to the acceleration set(GMX_X86_SSE4_1 1) set(GMX_X86_SSE2 1) if (NOT ACCELERATION_QUIETLY) message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.") endif() elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256") # Set the AVX compiler flag for both these choices! GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS) if (NOT GNU_AVX_CFLAG) GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS) endif (NOT GNU_AVX_CFLAG) if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG) message(WARNING "No C AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.") endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG) if (CMAKE_CXX_COMPILER_LOADED) GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS) if (NOT GNU_AVX_CXXFLAG) GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS) endif (NOT GNU_AVX_CXXFLAG) if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG) message(WARNING "No C++ AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.") endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG) endif() # Set the FMA4 flags (MSVC doesn't require any) if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC) GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" GROMACS_C_FLAGS) if (NOT GNU_FMA_CFLAG) message(WARNING "No C FMA4 flag found. Consider a newer compiler, or disable AVX_128_FMA for much lower performance.") endif(NOT GNU_FMA_CFLAG) if (CMAKE_CXX_COMPILER_LOADED) GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" GROMACS_CXX_FLAGS) if (NOT GNU_FMA_CXXFLAG) message(WARNING "No C++ FMA flag found. Consider a newer compiler, or disable AVX_128_FMA for much lower performance.") endif (NOT GNU_FMA_CXXFLAG) endif() endif() # Only test the header after we have tried to add the flag for AVX support check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS}) if(NOT HAVE_IMMINTRIN_H) message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.") endif(NOT HAVE_IMMINTRIN_H) if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256") try_compile(TEST_AVX ${CMAKE_BINARY_DIR} "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c" COMPILE_DEFINITIONS "${GROMACS_C_FLAGS}") if(NOT TEST_AVX) message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.") endif() endif() # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support. check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS}) check_include_file(intrin.h HAVE_INTRIN_H ${GROMACS_C_FLAGS}) # The user should not be able to set this orthogonally to the acceleration set(GMX_X86_SSE4_1 1) set(GMX_X86_SSE2 1) # But just enable one of the choices internally... if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA") set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1) set(GMX_X86_AVX_128_FMA 1) if (NOT ACCELERATION_QUIETLY) message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.") endif() else() # If we are not doing AVX_128, it must be AVX_256... set(GMX_CPU_ACCELERATION_X86_AVX_256 1) set(GMX_X86_AVX_256 1) if (NOT ACCELERATION_QUIETLY) message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.") endif() endif() elseif(${GMX_CPU_ACCELERATION} STREQUAL "FORTRAN") # Fortran is temporarily disabled while we push in nbNxN kernels. # We need to fake it a bit here to avoid jenkins build errors! # add_definitions(-DGMX_FORTRAN) elseif(${GMX_CPU_ACCELERATION} STREQUAL "BLUEGENE") # GMX_CPU_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file if (NOT ACCELERATION_QUIETLY) message(STATUS "Configuring for BlueGene") endif() 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_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE) set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE) # Access to /etc/passwd is not available on the back end of BlueGene, # despite being detected by CMake. This can cause linker warnings # about harmless things in src/gmxlib/string2.h. set(HAVE_PWD_H OFF) # The automatic testing for endianness does not work for the BlueGene cross-compiler set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE) set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE) elseif(${GMX_CPU_ACCELERATION} STREQUAL "POWER6") set(GMX_POWER6 1) set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE) set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE) else(${GMX_CPU_ACCELERATION} STREQUAL "NONE") MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6") endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE") set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "") if(GMX_FORTRAN OR GMX_POWER6) if (GMX_THREAD_MPI) message(FATAL_ERROR "FORTRAN/POWER6 is incompatible with thread-MPI and only provides a speed-up on certain IBM compilers. Disable FORTRAN (or threads if you really want to use FORTRAN kernels).") endif(GMX_THREAD_MPI) 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") if(GMX_DOUBLE) set(FFTW fftw) else(GMX_DOUBLE) set(FFTW fftwf) endif(GMX_DOUBLE) find_package(FFTW COMPONENTS ${FFTW}) string(TOUPPER "${FFTW}" FFTW) set(PKG_FFT "${${FFTW}_PKG}") include_directories(${${FFTW}_INCLUDE_DIRS}) set(FFT_LIBRARIES ${${FFTW}_LIBRARIES}) if(NOT ${FFTW}_FOUND) MESSAGE(FATAL_ERROR "Cannot find FFTW3 (with correct precision - libfftw3f for single precision GROMACS or libfftw3 for double precision GROMACS). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!") endif(NOT ${FFTW}_FOUND) set(GMX_FFT_FFTW3 1) if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" 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 (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD) elseif(${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: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack") endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3") # enable threaded fftw3 if we've found it if(FFTW3_THREADS OR FFTW3F_THREADS) add_definitions(-DFFT5D_FFTW_THREADS) endif() 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") # MKL has BLAS/LAPACK routines if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK) if(GMX_EXTERNAL_BLAS) if (GMX_BLAS_USER) list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER}) else(GMX_BLAS_USER) set(BLAS_FIND_QUIETLY ON) find_package(BLAS) if (BLAS_FOUND) list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES}) else() MESSAGE(STATUS "Using internal BLAS library") set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE) endif() endif(GMX_BLAS_USER) endif(GMX_EXTERNAL_BLAS) if(GMX_EXTERNAL_LAPACK) if (GMX_LAPACK_USER) list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER}) else(GMX_LAPACK_USER) set(LAPACK_FIND_QUIETLY ON) find_package(LAPACK) if (LAPACK_FOUND) list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES}) else() MESSAGE(STATUS "Using internal LAPACK library") set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE) endif() endif(GMX_LAPACK_USER) endif(GMX_EXTERNAL_LAPACK) endif() mark_as_advanced(GMX_EXTERNAL_LAPACK) mark_as_advanced(GMX_EXTERNAL_BLAS) set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins") if(GMX_LOAD_PLUGINS) if(CYGWIN OR NOT WIN32) # Native Windows does not have, nor need dlopen # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins include(gmxTestdlopen) gmx_test_dlopen(HAVE_DLOPEN) endif() # so, should we use plug-ins? if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS)) if(NOT VMD_QUIETLY) MESSAGE(STATUS "Found the ability to use plug-ins when building shared libaries, " "so will compile to use plug-ins (e.g. to read VMD-supported file " "formats).") endif() if(NOT GMX_VMD_PLUGIN_PATH) find_package(VMD) endif() set(GMX_USE_PLUGINS ON) list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}") else() set(PKG_DL_LIBS) endif() endif(GMX_LOAD_PLUGINS) set(VMD_QUIETLY TRUE CACHE INTERNAL "") if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource") if(NOT CMAKE_CROSSCOMPILING) option(GMX_BUILD_MANPAGES "Build man pages" ON) else() message(STATUS "Building the man pages is not available when " "cross-compiling the developer version from git") endif() else() #make sure source package contains all man pages if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1") message(FATAL_ERROR "Man pages are missing from source package.") endif() endif() mark_as_advanced(GMX_BUILD_MANPAGES) # 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} ${CMAKE_C_FLAGS}" CACHE STRING "Flags used by the compiler during all build types" FORCE) if (CMAKE_CXX_COMPILER_LOADED) set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING "Flags used by the compiler during all build types" FORCE) endif() set(CMAKE_EXE_LINKER_FLAGS "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}" CACHE STRING "Linker flags for creating executables" FORCE) set(CMAKE_SHARED_LINKER_FLAGS "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}" CACHE STRING "Linker flags for creating shared libraries" FORCE) endif (NOT DEFINED GROMACS_C_FLAGS_SET) if(NOT GMX_OPENMP) #Unset all OpenMP flags in case OpenMP was disabled either by the user #or because it was only partially detected (e.g. only for C but not C++ compiler) unset(OpenMP_C_FLAGS CACHE) unset(OpenMP_CXX_FLAGS CACHE) unset(OpenMP_LINKER_FLAGS CACHE) unset(OpenMP_SHARED_LINKER_FLAGS) endif() ###################################### # Output compiler and CFLAGS used ###################################### execute_process(COMMAND ${CMAKE_C_COMPILER} --version RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION) #try executing just the compiler command if that failed... if(TMP_RESULT) execute_process(COMMAND ${CMAKE_C_COMPILER} RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION) endif() string(LENGTH "${CC_VERSION}" len) if(len) string(REGEX MATCH "[^\n]+" CC_VERSION "${CC_VERSION}") endif() set(BUILD_COMPILER "@CMAKE_C_COMPILER@ @CMAKE_C_COMPILER_ID@ @CC_VERSION@") set(BUILD_CFLAGS "@CMAKE_C_FLAGS@") if(CMAKE_BUILD_TYPE STREQUAL "Debug") set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_DEBUG@") elseif(CMAKE_BUILD_TYPE STREQUAL "Release") set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELEASE@") elseif(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel") set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_MINSIZEREL@") elseif(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo") set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELWITHDEBINFO@") endif() ######################################################################## # Specify install locations and which subdirectories to process # ######################################################################## if (GMX_USE_RELATIVE_INSTALL_PATH) set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.") mark_as_advanced(GMX_INSTALL_PREFIX) else() set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/") endif() if ( NOT DEFINED GMXLIB ) set(GMXLIB lib) endif() set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}") set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin) set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs) set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man) set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include) set(GMXLIBDIR ${DATA_INSTALL_DIR}/top) ################################################################## # Shared library settings - Darwin uses INSTALL_NAME_DIR instead! ################################################################## if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin") set(CMAKE_SKIP_BUILD_RPATH FALSE) set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE) set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}") set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE) endif() #COPYING file: Only necessary for binary distributions. #Simpler to always install. install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data) add_subdirectory(share) add_subdirectory(include) add_subdirectory(src) add_subdirectory(scripts) ####################### ## uninstall target ####################### CONFIGURE_FILE( "${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()