# # This file is part of the GROMACS molecular simulation package. # # Copyright (c) 2009,2010,2011,2012,2013,2014, 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. cmake_minimum_required(VERSION 2.8.8) # CMake modules/macros are in a subdirectory to keep this file cleaner # This needs to be set before project() in order to pick up toolchain files list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform) project(Gromacs) set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib) set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib) set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin) # 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! # REGRESSIONTEST_VERSION and REGRESSIONTEST_BRANCH should always be # defined. set(PROJECT_VERSION "5.0-rc1-dev") # If this is a released tarball, "-dev" will not be present in # PROJECT_VERSION, and REGRESSIONTEST_VERSION specifies the version # number of the regressiontest tarball against which the code tarball # can be tested. This will be the version of the last patch release. set(REGRESSIONTEST_VERSION "5.0-rc1") # If this is not a released tarball, "-dev" will be present in # PROJECT_VERSION, and REGRESSIONTEST_BRANCH specifies the name of the # gerrit.gromacs.org branch whose HEAD can test this code, *if* this # code contains all recent fixes from the corresponding code branch. set(REGRESSIONTEST_BRANCH "refs/heads/release-5-0") 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() set(LIBRARY_SOVERSION 0) set(LIBRARY_VERSION ${LIBRARY_SOVERSION}.0.0) # It is a bit irritating, but this has to be set separately for now! SET(CPACK_PACKAGE_VERSION_MAJOR "5") SET(CPACK_PACKAGE_VERSION_MINOR "0") #SET(CPACK_PACKAGE_VERSION_PATCH "0") # The numerical gromacs version. It is 40600 for 4.6.0. # The #define GMX_VERSION in gromacs/version.h is set to this value. math(EXPR NUM_VERSION "${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 ${NUM_VERSION}) if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX) set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE) endif() set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.") mark_as_advanced(GMX_INSTALL_PREFIX) include(gmxBuildTypeReference) include(gmxBuildTypeThreadSanitizer) include(gmxBuildTypeReleaseWithAssert) if(NOT CMAKE_BUILD_TYPE) set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference RelWithAssert." FORCE) # There's no need to offer a user the choice of ThreadSanitizer # Set the possible values of build type for cmake-gui set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release" "MinSizeRel" "RelWithDebInfo" "Reference" "RelWithAssert") endif() if(CMAKE_CONFIGURATION_TYPES) # Add appropriate GROMACS-specific build types for the Visual # Studio generator (Debug, Release, MinSizeRel and RelWithDebInfo # are already present by default). list(APPEND CMAKE_CONFIGURATION_TYPES "RelWithAssert" "Reference") list(REMOVE_DUPLICATES CMAKE_CONFIGURATION_TYPES) set(CMAKE_CONFIGURATION_TYPES "${CMAKE_CONFIGURATION_TYPES}" CACHE STRING "List of configuration types" FORCE) endif() set(build_types_with_explicit_flags RELEASE DEBUG RELWITHDEBUGINFO RELWITHASSERT MINSIZEREL) enable_language(C) enable_language(CXX) set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION}) set(CPACK_PACKAGE_VENDOR "gromacs.org") set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation") set(CPACK_RESOURCE_FILE_WELCOME "${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};/;${CMAKE_BINARY_DIR}/src/programs/completion;src/programs/completion;${CMAKE_BINARY_DIR}/share/man/man1;share/man/man1;${CMAKE_BINARY_DIR}/share/man/man7;share/man/man7;${CMAKE_BINARY_DIR}/share/html/final;share/html/final") set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org") #must come after all cpack settings! include(CPack) # Set a default valgrind suppression file. # This unfortunately needs to duplicate information from CTest to work as # expected... set(MEMORYCHECK_SUPPRESSIONS_FILE "${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp" CACHE FILEPATH "File that contains suppressions for the memory checker") include(CTest) set(SOURCE_IS_GIT_REPOSITORY OFF) set(SOURCE_IS_SOURCE_DISTRIBUTION OFF) if(EXISTS "${CMAKE_SOURCE_DIR}/.git") set(SOURCE_IS_GIT_REPOSITORY ON) endif() if(NOT EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource") set(SOURCE_IS_SOURCE_DISTRIBUTION ON) endif() ######################################################################## # Check and warn if cache generated on a different host is being reused ######################################################################## if(CMAKE_HOST_UNIX) execute_process(COMMAND hostname OUTPUT_VARIABLE TMP_HOSTNAME OUTPUT_STRIP_TRAILING_WHITESPACE) if(GMX_BUILD_HOSTNAME AND NOT "${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 "${TMP_HOSTNAME}" CACHE INTERNAL "Hostname of the machine where the cache was generated.") endif() ######################################################################## # User input options # ######################################################################## include(gmxOptionUtilities) set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)") option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF) option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF) option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON) gmx_dependent_option( GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON GMX_MPI) mark_as_advanced(GMX_MPI_IN_PLACE) option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON) mark_as_advanced(GMX_SOFTWARE_INVSQRT) option(GMX_FAHCORE "Build a library with mdrun functionality" OFF) mark_as_advanced(GMX_FAHCORE) option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON) mark_as_advanced(GMX_COOL_QUOTES) gmx_add_cache_dependency(GMX_COOL_QUOTES BOOL "NOT GMX_FAHCORE" OFF) # decide on GPU settings based on user-settings and GPU/CUDA detection include(gmxManageGPU) # Detect the architecture the compiler is targetting, detect # SIMD instructions possibilities on that hardware, suggest SIMD instruction set # to use if none is specified, and populate the cache option for CPU # SIMD. include(gmxDetectTargetArchitecture) gmx_detect_target_architecture() if(GMX_CPU_ACCELERATION) # Stay compatible with old Jenkins command line options for specific SIMD acceleration set(GMX_SIMD "${GMX_CPU_ACCELERATION}" CACHE STRING "SIMD instruction set level and compiler optimization" FORCE) endif() if(NOT GMX_TARGET_MIC) include(gmxDetectSimd) gmx_detect_simd(GMX_SUGGESTED_SIMD) else() set(GMX_SUGGESTED_SIMD "None") endif() gmx_option_multichoice( GMX_SIMD "SIMD instruction set for CPU kernels and compiler optimization" "${GMX_SUGGESTED_SIMD}" None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 IBM_QPX Sparc64_HPC_ACE Reference) gmx_option_multichoice( GMX_FFT_LIBRARY "FFT library" "fftw3" fftw3 mkl "fftpack[built-in]") gmx_dependent_option( GMX_BUILD_OWN_FFTW "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack." OFF "GMX_FFT_LIBRARY STREQUAL FFTW3") gmx_dependent_option( GMX_DISABLE_FFTW_MEASURE "Do not optimize FFTW setups (not needed with SSE)" OFF "GMX_FFT_LIBRARY STREQUAL FFTW3") mark_as_advanced(GMX_BUILD_OWN_FFTW) mark_as_advanced(GMX_DISABLE_FFTW_MEASURE) gmx_option_multichoice( GMX_QMMM_PROGRAM "QM package for QM/MM" None none gaussian mopac gamess orca) gmx_dependent_cache_variable(GMX_SIMD_REF_FLOAT_WIDTH "Reference SIMD single precision width" STRING "4" "GMX_SIMD STREQUAL REFERENCE") gmx_dependent_cache_variable(GMX_SIMD_REF_DOUBLE_WIDTH "Reference SIMD double precision width" STRING "2" "GMX_SIMD STREQUAL REFERENCE") # This should be moved to a separate NBNXN cmake module when that code is cleaned up and modularized option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF) mark_as_advanced(GMX_BROKEN_CALLOC) option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON) mark_as_advanced(GMX_LOAD_PLUGINS) option(GMX_GPU "Enable GPU acceleration" ON) option(GMX_OPENMP "Enable OpenMP-based multithreading" ON) option(GMX_USE_TNG "Use the TNG library for trajectory I/O" ON) option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY}) mark_as_advanced(GMX_GIT_VERSION_INFO) if(UNIX) option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON) endif() option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF) option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF) mark_as_advanced(GMX_CYCLE_SUBCOUNTERS) option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF) mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS) option(GMX_BUILD_FOR_COVERAGE "Tune build for better code coverage metrics (e.g., disable asserts)" OFF) mark_as_advanced(GMX_BUILD_FOR_COVERAGE) ###################################################################### # Detect OpenMP support ###################################################################### # The OpenMP detection _must_ come before tests for other CFLAGS. include(gmxManageOpenMP) ###################################################################### # Compiler tests # These need to be done early (before further tests). ##################################################################### # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution # are used with permission from CMake v2.8.9 so that GROMACS can detect # invalid options with the Intel Compilers. # These files should be removed from the source tree when a CMake version that # includes the features in question becomes required for building GROMACS. include(CheckCCompilerFlag) include(CheckCXXCompilerFlag) include(gmxCFlags) gmx_c_flags() # This variable should be used for additional compiler flags which are not # generated in gmxCFlags nor are SIMD or MPI related. set(EXTRA_C_FLAGS "") set(EXTRA_CXX_FLAGS "") # Run through a number of tests for buggy compilers and other issues include(gmxTestCompilerProblems) gmx_test_compiler_problems() set(PKG_CFLAGS "") if(GMX_DOUBLE) add_definitions(-DGMX_DOUBLE) set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE") endif() if(GMX_SOFTWARE_INVSQRT) set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT") endif() if(WIN32 AND NOT CYGWIN) set(GMX_WSOCKLIB_PATH CACHE PATH "Path to winsock (wsock32.lib) library.") mark_as_advanced(GMX_WSOCKLIB_PATH) find_library(WSOCK32_LIBRARY NAMES wsock32 PATHS ${GMX_WSOCKLIB_PATH}) if(WSOCK32_LIBRARY) list(APPEND GMX_EXTRA_LIBRARIES ${WSOCK32_LIBRARY}) add_definitions(-DGMX_HAVE_WINSOCK) else() message(STATUS "No winsock found. Cannot use interactive molecular dynamics (IMD).") endif(WSOCK32_LIBRARY) endif() ######################################################################## # Basic system tests (standard libraries, headers, functions, types) # ######################################################################## include(CheckIncludeFiles) include(CheckIncludeFileCXX) check_include_files(unistd.h HAVE_UNISTD_H) check_include_files(pwd.h HAVE_PWD_H) check_include_files(dirent.h HAVE_DIRENT_H) check_include_files(time.h HAVE_TIME_H) check_include_files(sys/time.h HAVE_SYS_TIME_H) check_include_files(io.h HAVE_IO_H) check_include_files(sched.h HAVE_SCHED_H) check_include_files(regex.h HAVE_POSIX_REGEX) check_include_file_cxx(regex HAVE_CXX11_REGEX) # TODO: It could be nice to inform the user if no regex support is found, # as selections won't be fully functional. include(CheckFunctionExists) 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(fsync HAVE_FSYNC) check_function_exists(_fileno HAVE__FILENO) check_function_exists(fileno HAVE_FILENO) check_function_exists(_commit HAVE__COMMIT) 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(rt clock_gettime "" HAVE_CLOCK_GETTIME) include(TestBigEndian) test_big_endian(GMX_INTEGER_BIG_ENDIAN) # Management of GROMACS options for specific toolchains should go # here. Because the initial settings for some of the main options have # already happened, but things like library detection and MPI compiler # feature detection have not, the docstrings for any over-rides of # GROMACS defaults or user settings will make sense. Also, any # toolchain-related reasons for choosing whether to detect various # things can be sorted out now, before the detection takes place. if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene) include(gmxManageBlueGene) endif() ######################################################################## #Process MPI settings ######################################################################## include(gmxManageMPI) ######################################################################## #Process shared/static library settings ######################################################################## include(gmxManageSharedLibraries) ######################################################################## # Find external packages # ######################################################################## # Unconditionally find the package, as it is also required for unit # tests. This exports LIBXML2_FOUND, which we should not use because # it does not tell us that linking will succeed. Instead, we test that # next. find_package(LibXml2) include(gmxTestLibXml2) gmx_test_libxml2(HAVE_LIBXML2) option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${HAVE_LIBXML2}) set(PKG_XML "") mark_as_advanced(GMX_XML) # Don't actually do anything, since libxml2 is currently not used by libgromacs #if(GMX_XML AND NOT HAVE_LIBXML2) # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support") #endif() #if(GMX_XML) # include_directories(${LIBXML2_INCLUDE_DIR}) # set(PKG_XML libxml-2.0) # set(XML_LIBRARIES ${LIBXML2_LIBRARIES}) #endif() option(GMX_EXTRAE "Add support for tracing using EXTRAE" OFF) mark_as_advanced(GMX_EXTRAE) if (GMX_EXTRAE) find_package(EXTRAE) if(EXTRAE_FOUND) include_directories(${EXTRAE_INCLUDE_DIR}) set(HAVE_EXTRAE 1) else() message(FATAL_ERROR "EXTRAE library was not found. Please add the correct path to CMAKE_PREFIX_PATH") endif() endif() 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(NOT X11_FOUND) message(FATAL_ERROR "X11 include files and/or libraries were not found. " "Set GMX_X11=OFF to compile without X11 support. " "gmx view will not be available.") endif() include_directories(${X11_INCLUDE_DIR}) endif() include(ThreadMPI) # Enable core threading facilities tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include") # Enable tMPI C++ support tmpi_enable_cxx() if(GMX_THREAD_MPI) # enable MPI functions tmpi_enable() set(GMX_MPI 1) set(MPI_IN_PLACE_EXISTS 1) endif() # If atomics are manually disabled a define is needed because atomics.h doesn't depend on config.h if (TMPI_ATOMICS_DISABLED) add_definitions(-DTMPI_ATOMICS_DISABLED) endif() if(GMX_GPU) # now that we have detected the dependencies, do the second configure pass gmx_gpu_setup() endif() if(CYGWIN) set(GMX_CYGWIN 1) endif() if(WIN32 AND NOT CYGWIN) set(GMX_NATIVE_WINDOWS 1) # This makes windows.h not declare min/max as macros that would break # C++ code using std::min/std::max. add_definitions(-DNOMINMAX) endif() # only bother with finding git and using version.h if the source is a git repo if(GMX_GIT_VERSION_INFO) if (NOT SOURCE_IS_GIT_REPOSITORY) message(FATAL_ERROR "Cannot generate git version information from source tree not under git. " "Set GMX_GIT_VERSION_INFO=OFF to proceed.") endif() # 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) if(NOT GIT_FOUND OR GIT_VERSION_STRING VERSION_LESS "1.5.3") message(FATAL_ERROR "No compatible git version found (>= 1.5.3 required). " "Won't be able to generate development version information. " "Set GMX_GIT_VERSION_INFO=OFF to proceed.") endif() endif() # Detect boost unless GMX_EXTERNAL_BOOST is explicitly OFF # Used for default if GMX_EXTERNAL_BOOST is not defined (first CMake pass) if(NOT DEFINED GMX_EXTERNAL_BOOST OR GMX_EXTERNAL_BOOST) find_package(Boost 1.44.0) if(Boost_FOUND AND Boost_VERSION VERSION_LESS "104400") set(Boost_FOUND FALSE) endif() # Print the notification only on first run, when determining the default if(NOT DEFINED GMX_EXTERNAL_BOOST AND NOT Boost_FOUND) message("Boost >= 1.44 not found. Using minimal internal version. " "This may cause trouble if you plan on compiling/linking other " "software that uses Boost against Gromacs.") endif() endif() option(GMX_EXTERNAL_BOOST "Use external Boost instead of minimal built-in version" ${Boost_FOUND}) if(GMX_EXTERNAL_BOOST AND NOT Boost_FOUND) message(FATAL_ERROR "Boost >= 1.44 not found. " "You can set GMX_EXTERNAL_BOOST=OFF to compile against minimal " "version of Boost included with Gromacs.") endif() option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ${HAVE_LIBXML2}) mark_as_advanced(GMX_BUILD_UNITTESTS) gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF) if (GMX_BUILD_UNITTESTS AND NOT HAVE_LIBXML2) message(FATAL_ERROR "Cannot build unit tests without libxml2. " "Either set GMX_BUILD_UNITTESTS=OFF or tell CMake how to find a working version of libxml2.") endif() ######################################################################## # Generate development version info for cache ######################################################################## # set(GEN_VERSION_INFO_INTERNAL "ON") # include(gmxGenerateVersionString) ######################################################################## # Our own GROMACS tests ######################################################################## add_definitions( -DHAVE_CONFIG_H ) include_directories(${CMAKE_SOURCE_DIR}/src) include_directories(${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include) # Required for config.h, maybe should only be set in src/CMakeLists.txt include_directories(${CMAKE_BINARY_DIR}/src) # Required for gmx_header_config_gen.h to be found before installation include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility) # Required for now to make old code compile include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders) include(gmxTestInlineASM) gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM) include(gmxSetBuildInformation) gmx_set_build_information() # Turn on RDTSCP if: # - the build system's CPU supports it # - the acceleration is set to AVX as all AVX-capable CPUs support AVX (which # at this point means that the user set it). # Note: it's better to not use the later set value of GMX_SIMD because # it reflects the system's capability of both compiling and running AVX code. # TODO: After merge with 5.0 one could implement a cache variable dependency # such that GMX_USE_RDTSCP can change if GMX_CPU_ACCELERATION is changed to AVX # after the first cmake pass. if (BUILD_CPU_FEATURES MATCHES "rdtscp" OR GMX_SIMD MATCHES "AVX") set(GMX_USE_RDTSCP_DEFAULT_VALUE ON) else() set(GMX_USE_RDTSCP_DEFAULT_VALUE OFF) endif() option(GMX_USE_RDTSCP "Use RDTSCP for better CPU-based timers (available on recent x86 CPUs; might need to be off when compiling for heterogeneous environments)" ${GMX_USE_RDTSCP_DEFAULT_VALUE}) mark_as_advanced(GMX_USE_RDTSCP) if(GMX_USE_RDTSCP) set(HAVE_RDTSCP 1) endif() include(gmxTestFloatFormat) gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER GMX_IEEE754_BIG_ENDIAN_WORD_ORDER) include(gmxTestLargeFiles) gmx_test_large_files(GMX_LARGEFILES) include(gmxTestSignal) gmx_test_sigusr1(HAVE_SIGUSR1) include(gmxTestPipes) gmx_test_pipes(HAVE_PIPES) include(gmxTestIsfinite) gmx_test_isfinite(HAVE_ISFINITE) gmx_test__isfinite(HAVE__ISFINITE) gmx_test__finite(HAVE__FINITE) include(gmxTestCXX11) gmx_test_cxx11(GMX_CXX11_SUPPORTED GMX_CXX11_FLAGS) include(CMakeDependentOption) # nvcc does not support C++11 flags, so with GPUs we prefer to skip C++11 flags # entirely to keep the compilation environment uniform. cmake_dependent_option(GMX_CXX11 "Use C++11 features" ON "GMX_CXX11_SUPPORTED AND NOT GMX_GPU" OFF) mark_as_advanced(GMX_CXX11) if(GMX_CXX11) set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} ${GMX_CXX11_FLAGS}") endif() include(gmxTestXDR) gmx_test_xdr(GMX_SYSTEM_XDR) if(NOT GMX_SYSTEM_XDR) set(GMX_INTERNAL_XDR 1) endif() ################################################## # Process SIMD instruction settings ################################################## # This checks what flags to add in order to # support the SIMD instructions we need, and sets # correct defines for the SIMD instructions supported. include(gmxTestSimd) gmx_test_simd() # Process QM/MM Settings if(${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_invalid_option_value(GMX_QMMM_PROGRAM) endif() ################################################## # Process FFT library settings ################################################## include(gmxManageFFTLibraries) include(gmxManageLinearAlgebraLibraries) # Whether GROMACS will really try to compile support for VMD plugins set(GMX_USE_PLUGINS OFF) 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() set(VMD_QUIETLY TRUE CACHE INTERNAL "") # Link real-time library for POSIX timers. The check for clock_gettime # confirms the linkability of rt. if(HAVE_TIME_H AND HAVE_UNISTD_H AND HAVE_CLOCK_GETTIME) list(APPEND GMX_EXTRA_LIBRARIES rt) endif() # Math and thread libraries must often come after all others when linking... if(HAVE_LIBM) list(APPEND GMX_EXTRA_LIBRARIES m) endif() option(GMX_NACL "Configure for Native Client builds" OFF) if (GMX_NACL) list(APPEND GMX_EXTRA_LIBRARIES nosys) set(GMX_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -lnosys") set(GMX_NO_NICE 1) set(GMX_NO_RENAME 1) endif() mark_as_advanced(GMX_NACL) if(GMX_FAHCORE) set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING "Path to swindirect.h") include_directories(${COREWRAP_INCLUDE_DIR}) endif() option(GMX_BUILD_HELP "Build man pages, HTML help, and completions automatically (requires that compiled binaries can be executed on the build host)" OFF) mark_as_advanced(GMX_BUILD_HELP) if (GMX_BUILD_HELP AND SOURCE_IS_SOURCE_DISTRIBUTION AND "${CMAKE_CURRENT_SOURCE_DIR}" STREQUAL "${CMAKE_CURRENT_BINARY_DIR}") message(FATAL_ERROR "Rebuilding HTML and man pages is not supported for in-source " "builds from a source distribution. " "Set GMX_BUILD_HELP=OFF or do an out-of-source build to proceed.") endif() # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # # # these are set after everything else if (NOT GMX_SKIP_DEFAULT_CFLAGS) set(CMAKE_C_FLAGS "${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}") set(CMAKE_CXX_FLAGS "${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}") set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}") set(CMAKE_SHARED_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}") else() message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:") message("CMAKE_C_FLAGS: ${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}") message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}") message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}") message("CMAKE_CXX_FLAGS: ${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}") message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}") message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}") message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}") message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}") endif() 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) else() set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS}) set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS}) endif() set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}") ######################################################################## # Specify install locations ######################################################################## set(GMX_LIB_INSTALL_DIR lib CACHE STRING "Library installation directory (default: lib)") set(GMX_DATA_INSTALL_DIR gromacs CACHE STRING "Data installation directory under share/ (default: gromacs)") mark_as_advanced(GMX_LIB_INSTALL_DIR GMX_DATA_INSTALL_DIR) set(LIB_INSTALL_DIR ${GMX_INSTALL_PREFIX}${GMX_LIB_INSTALL_DIR}) set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin) set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/${GMX_DATA_INSTALL_DIR}) set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man) set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include) set(GMXLIB_SEARCH_DIR share/${GMX_DATA_INSTALL_DIR}/top) set(GMXLIB_FALLBACK ${CMAKE_INSTALL_PREFIX}/${DATA_INSTALL_DIR}/top) # Binary and library suffix options include(gmxManageSuffixes) ################################################################## # Shared library settings ################################################################## if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin") if(GMX_LIB_INSTALL_DIR STREQUAL "lib") set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE) endif() set(CMAKE_INSTALL_RPATH "\$ORIGIN/../${GMX_LIB_INSTALL_DIR}") set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE) else() if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4 set(CMAKE_INSTALL_NAME_DIR "@rpath") set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../${GMX_LIB_INSTALL_DIR}") else() set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}") endif() endif() #COPYING file: Only necessary for binary distributions. #Simpler to always install. install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data) if(GMX_EXTERNAL_BOOST) include_directories(${Boost_INCLUDE_DIRS}) set(PKG_CFLAGS "${PKG_CFLAGS} -I${Boost_INCLUDE_DIRS}") else() include_directories(${CMAKE_SOURCE_DIR}/src/external/boost) # typeid not supported for minimal internal version # (would add significant amount of code) add_definitions(-DBOOST_NO_TYPEID) # TODO: Propagate the above settings to the installed CMakeFiles.txt template # (from share/template/) set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${CMAKE_INSTALL_PREFIX}/${INCL_INSTALL_DIR}/gromacs/external/boost") if (NOT GMX_BUILD_MDRUN_ONLY) install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost DESTINATION ${INCL_INSTALL_DIR}/gromacs/external/boost COMPONENT development) endif() endif() if(GMX_USE_TNG) find_package(ZLIB QUIET) include(gmxTestZLib) gmx_test_zlib(HAVE_ZLIB) set(TNG_BUILD_WITH_ZLIB ${HAVE_ZLIB} CACHE BOOL "Build TNG with zlib compression") set(TNG_BUILD_FORTRAN OFF CACHE BOOL "Build Fortran compatible TNG library and examples for testing") set(TNG_BUILD_EXAMPLES OFF CACHE BOOL "Build examples showing usage of the TNG API") set(TNG_BUILD_COMPRESSION_TESTS OFF CACHE BOOL "Build tests of the TNG compression library") set(TNG_BUILD_DOCUMENTATION OFF CACHE BOOL "Use Doxygen to create the HTML based TNG API documentation") set(TNG_BUILD_TEST OFF CACHE BOOL "Build TNG testing binary.") add_subdirectory(${CMAKE_SOURCE_DIR}/src/external/tng_io) set(GMX_TNG_LIBRARIES tng_io) endif() mark_as_advanced(TNG_BUILD_FORTRAN) mark_as_advanced(TNG_BUILD_EXAMPLES) mark_as_advanced(TNG_BUILD_COMPRESSION_TESTS) mark_as_advanced(TNG_BUILD_DOCUMENTATION) mark_as_advanced(TNG_BUILD_TEST) mark_as_advanced(TNG_EXAMPLE_FILES_DIR) if (GMX_BUILD_FOR_COVERAGE) # Code heavy with asserts makes conditional coverage close to useless metric, # as by design most of the false branches are impossible to trigger in # correctly functioning code. And the benefit of testing those that could # be triggered by using an API against its specification isn't usually # worth the effort. add_definitions(-DNDEBUG -DBOOST_DISABLE_ASSERTS -DGMX_DISABLE_ASSERTS) endif() if (BUILD_TESTING) # "tests" target builds all the separate test binaries. add_custom_target(tests) # "run-ctest" is an internal target that actually runs the tests. # This is necessary to be able to add separate targets that execute as part # of 'make check', but are ensured to be executed after the actual tests. add_custom_target(run-ctest COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure COMMENT "Running all tests" VERBATIM) add_dependencies(run-ctest tests) # "check" target builds and runs all tests. add_custom_target(check DEPENDS run-ctest) endif() if (NOT GMX_BUILD_MDRUN_ONLY) add_subdirectory(doxygen) add_subdirectory(share) add_subdirectory(scripts) endif() add_subdirectory(src) if (BUILD_TESTING) add_subdirectory(tests) endif() # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found. # Don't bother the user after the first configure pass. if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE) message(WARNING "${CUDA_NOTFOUND_MESSAGE}") endif() set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done") ####################### ## 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") ########################### ######################################################################## # Manual # ######################################################################## option(GMX_BUILD_MANUAL "Whether to try to configure to build the PDF manual" OFF) mark_as_advanced(GMX_BUILD_MANUAL) if(GMX_BUILD_MANUAL) # Make sure we only do detection of manual-building dependencies # when the user opted in for that. add_subdirectory(manual) endif()