# # This file is part of the GROMACS molecular simulation package. # # Copyright (c) 2009,2010,2011,2012,2013 by the GROMACS development team. # Copyright (c) 2014,2015,2016,2017,2018 by the GROMACS development team. # Copyright (c) 2019,2020,2021, 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 3.16.3) cmake_policy(SET CMP0074 NEW) # From CMake 3.12 cmake_policy(SET CMP0068 NEW) # From CMake-3.9 cmake_policy(SET CMP0048 NEW) # As of CMake 3.22, default is still "OLD" # 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) if(CMAKE_SYSTEM_NAME STREQUAL "Darwin") # Providing a default value >=10.14 helps to find modern C++ compatibility, # such as by defaulting to the Clang libc++ instead of libstdc++. set(CMAKE_OSX_DEPLOYMENT_TARGET 10.14 CACHE STRING "OS X deployment target affects default SDK version and compiler flags.") # By default, limit the binary architecture to a single 64-bit build. set(CMAKE_OSX_ARCHITECTURES x86_64 CACHE STRING "OS X architecture affects the compatibility of the (potentially fat) binaries produced." FORCE) endif() # The GROMACS convention is that these are the version number of the next # release that is going to be made from this branch. project(Gromacs VERSION 2022.0) set(CMAKE_CXX_STANDARD 17) set(CMAKE_CXX_STANDARD_REQUIRED ON) set(CMAKE_CXX_EXTENSIONS OFF) include(gmxManageCcache) set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib) set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib) set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin) find_package(LibStdCpp) # Python is first referenced in gmxVersionInfo, so we perform the search early # to find a suitable installation for all components. include(gmxPythonDiscovery) # Set up common version variables, as well as general information about # the build tree (whether the build is from a source package or from a git # repository). Also declares a few functions that will be used for generating # version info files later. include(gmxBuildTreeInfo) include(gmxVersionInfo) if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX) set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE) endif() if("${CMAKE_INSTALL_PREFIX}" STREQUAL "${CMAKE_BINARY_DIR}") message(FATAL_ERROR "GROMACS cannot be installed into the build tree, choose a different location for CMAKE_INSTALL_PREFIX") endif() include(gmxBuildTypeReference) include(gmxBuildTypeProfile) include(gmxBuildTypeTSAN) include(gmxBuildTypeASAN) include(gmxBuildTypeMSAN) include(gmxBuildTypeUBSAN) include(gmxBuildTypeReleaseWithAssert) if(NOT CMAKE_BUILD_TYPE) set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference RelWithAssert Profile TSAN ASAN MSAN UBSAN." FORCE) # Set the possible values of build type for cmake-gui set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release" "MinSizeRel" "RelWithDebInfo" "Reference" "RelWithAssert" "Profile" "TSAN" "ASAN" "MSAN" "UBSAN") endif() if(CMAKE_CONFIGURATION_TYPES) # Add appropriate GROMACS-specific build types for the Visual # Studio generator (Debug, Release, MinSizeRel and RelWithDebInfo # are already present by default). list(APPEND CMAKE_CONFIGURATION_TYPES "RelWithAssert" "Reference") list(REMOVE_DUPLICATES CMAKE_CONFIGURATION_TYPES) set(CMAKE_CONFIGURATION_TYPES "${CMAKE_CONFIGURATION_TYPES}" CACHE STRING "List of configuration types" FORCE) endif() set(build_types_with_explicit_flags RELEASE DEBUG RELWITHDEBINFO RELWITHASSERT MINSIZEREL PROFILE) set_property(GLOBAL PROPERTY FIND_LIBRARY_USE_LIB64_PATHS ON) include(gmxCTestUtilities) gmx_ctest_init() include(gmxCPackUtilities) gmx_cpack_init() # Variables that accumulate stuff influencing the installed headers set(INSTALLED_HEADER_INCLUDE_DIRS "") set(INSTALLED_HEADER_DEFINITIONS "") ######################################################################## # Global non-cache variables for implementing the build system ######################################################################## # These variables collect libraries that GROMACS requires for # linking. They should be appended to with list(APPEND ${name} # new-library) calls. They are: # - Libraries that are required for libgromacs (only) set(GMX_EXTRA_LIBRARIES "") # - Libraries that are required for all code in the repository set(GMX_COMMON_LIBRARIES "") # - Libraries that all code linked against libgromacs needs # (i.e., something that is exposed in installed headers). set(GMX_PUBLIC_LIBRARIES "") ######################################################################## # Check and warn if cache generated on a different host is being reused ######################################################################## if(CMAKE_HOST_UNIX) execute_process(COMMAND hostname OUTPUT_VARIABLE TMP_HOSTNAME OUTPUT_STRIP_TRAILING_WHITESPACE) # Only check for host name if not running in a CI environment, as the cache might # be reused there between different machines in different stages if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}" AND NOT DEFINED ENV{CI_JOB_ID}) message(WARNING " The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}), is being reused! This could lead to inconsistencies; 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() ######################################################################## # Detect architecture before setting options so we can alter defaults ######################################################################## # 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() ######################################################################## # 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) option(GMX_MIMIC "Enable MiMiC QM/MM interface (CPMD is required)" OFF) option(GMX_CP2K "Enable CP2K QM/MM interface (CP2K 8.1 or later is required)" OFF) # We need to enable Fortran, because CP2K will be linked if(GMX_CP2K) enable_language(Fortran) endif() 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) option(GMX_INSTALL_LEGACY_API "Install legacy headers" OFF) gmx_option_multichoice( GMX_GPU "Framework for GPU acceleration" OFF OFF CUDA OpenCL SYCL) gmx_option_multichoice( GMX_SIMD "SIMD instruction set for CPU kernels and compiler optimization" "AUTO" AUTO None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 AVX2_128 AVX_512 AVX_512_KNL ARM_NEON_ASIMD ARM_SVE IBM_VSX Reference) include(gmxTestIntelLLVM) if (GMX_INTEL_LLVM) set(GMX_FFT_LIBRARY_DEFAULT "mkl") else() set(GMX_FFT_LIBRARY_DEFAULT "fftw3") endif() gmx_option_multichoice( GMX_FFT_LIBRARY "FFT library" "${GMX_FFT_LIBRARY_DEFAULT}" 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_dependent_option( GMX_USE_HEFFTE "Use HeFFTe for FFT support. Used with CUDA backend" OFF "GMX_GPU STREQUAL CUDA;GMX_MPI") 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_OPENMP "Enable OpenMP-based multithreading" ON) option(GMX_USE_TNG "Use the TNG library for trajectory I/O" ON) 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) option(GMX_DEVELOPER_BUILD "Enable Developer convenience features: always build unit-tests" OFF) mark_as_advanced(GMX_DEVELOPER_BUILD) gmx_set_boolean(GMX_COMPILER_WARNINGS_DEFAULT "NOT SOURCE_IS_SOURCE_DISTRIBUTION") option(GMX_COMPILER_WARNINGS "Enable a default set of compiler warnings" ${GMX_COMPILER_WARNINGS_DEFAULT}) mark_as_advanced(GMX_COMPILER_WARNINGS) # Always turn on compiler warnings with a developer build. gmx_add_cache_dependency(GMX_COMPILER_WARNINGS BOOL "NOT GMX_DEVELOPER_BUILD" ON) option(GMX_BUILD_SHARED_EXE "Build exectuables as shared binaries. If not set, this disables rpath and dynamic linker flags in an attempt to build a static binary, but this may require setting up the toolchain properly and making appropriate libraries available." ON) mark_as_advanced(GMX_BUILD_SHARED_EXE) option(GMX_PHYSICAL_VALIDATION "Include physical validation tests in ctest environment. These can then be called using 'make check-phys' or 'make check-all'. Warning: Running the physical validation tests takes significantly more time than other tests!" OFF) mark_as_advanced(GMX_PHYSICAL_VALIDATION) ###################################################################### # 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). ##################################################################### include(gmxCFlags) gmx_c_flags() # These variables should be used for CMake-style lists (ie. separated # by semicolons) of additional compiler flags which are not generated # in gmxCFlags nor are SIMD or MPI related. # # TODO These variables should be consolidated into # EXTRA_COMPILER_FLAGS so that we we don't perpetrate bugs where # things that work in C compilation (e.g. merging from old branches) # might not also work for C++ compilation. 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() # Implement double-precision option. This is complicated because we # need installed headers to use the precision mode of the build that # produced the library, but cannot use config.h in that case. We also # want such variables to always have a definition, because #if is more # robust than #ifdef. So, we put this value on the compiler command # line in all cases. if(GMX_DOUBLE) set(GMX_DOUBLE_VALUE 1) else() set(GMX_DOUBLE_VALUE 0) endif() add_definitions(-DGMX_DOUBLE=${GMX_DOUBLE_VALUE}) list(APPEND INSTALLED_HEADER_DEFINITIONS "-DGMX_DOUBLE=${GMX_DOUBLE_VALUE}") option(GMX_IMD "Enable Interactive Molecular Dynamics (IMD) sessions, e.g. with VMD" ON) if(GMX_IMD AND WIN32) list(APPEND GMX_EXTRA_LIBRARIES "wsock32") 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(xmmintrin.h HAVE_XMMINTRIN_H) include(CheckCXXSymbolExists) check_cxx_symbol_exists(gettimeofday sys/time.h HAVE_GETTIMEOFDAY) check_cxx_symbol_exists(sysconf unistd.h HAVE_SYSCONF) check_cxx_symbol_exists(nice unistd.h HAVE_NICE) check_cxx_symbol_exists(fsync unistd.h HAVE_FSYNC) check_cxx_symbol_exists(_fileno stdio.h HAVE__FILENO) check_cxx_symbol_exists(fileno stdio.h HAVE_FILENO) check_cxx_symbol_exists(_commit io.h HAVE__COMMIT) check_cxx_symbol_exists(sigaction signal.h HAVE_SIGACTION) # We cannot check for the __builtins as symbols, but check if code compiles check_cxx_source_compiles("int main(){ return __builtin_clz(1);}" HAVE_BUILTIN_CLZ) check_cxx_source_compiles("int main(){ return __builtin_clzll(1);}" HAVE_BUILTIN_CLZLL) if(MSVC) check_cxx_source_compiles("#include \n int main(){unsigned long r;unsigned long i=1;_BitScanReverse(&r,i);return r;}" HAVE_BITSCANREVERSE) check_cxx_source_compiles("#include \n int main(){unsigned long r;unsigned __int64 i=1;_BitScanReverse64(&r,i);return r;}" HAVE_BITSCANREVERSE64) elseif(CMAKE_CXX_COMPILER_ID MATCHES "XL") check_cxx_source_compiles("int main(){ return __cntlz4(1);}" HAVE_CNTLZ4) check_cxx_source_compiles("int main(){ return __cntlz8(1);}" HAVE_CNTLZ8) endif() include(CheckLibraryExists) find_library(HAVE_LIBM m) mark_as_advanced(HAVE_LIBM) check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME) check_library_exists(m feenableexcept "" HAVE_FEENABLEEXCEPT) check_library_exists(m fedisableexcept "" HAVE_FEDISABLEEXCEPT) include(TestSchedAffinity) test_sched_affinity(HAVE_SCHED_AFFINITY) # Aligned memory allocation. We need to check for both mm_malloc(), # posix_memalign(), memalign(), and on windows also _aligned_malloc() include(gmxTestMMMalloc) gmx_test_mm_malloc(HAVE__MM_MALLOC) check_cxx_symbol_exists(posix_memalign stdlib.h HAVE_POSIX_MEMALIGN) check_cxx_symbol_exists(memalign stdlib.h HAVE_MEMALIGN) if(MSVC) # No need to waste time on this test on platforms where it will never be true check_cxx_symbol_exists(_aligned_malloc stdlib.h HAVE__ALIGNED_MALLOC) endif() include(TestBigEndian) test_big_endian(GMX_INTEGER_BIG_ENDIAN) gmx_set_boolean(GMX_USE_NICE "HAVE_UNISTD_H AND HAVE_NICE") ######################################################################## #Process MPI settings ######################################################################## include(gmxManageMPI) ######################################################################## #Process MiMiC settings ######################################################################## include(gmxManageMimic) ######################################################################## #Process CP2K settings ######################################################################## include(gmxManageCP2K) ######################################################################## #Process shared/static library settings ######################################################################## include(gmxManageSharedLibraries) ######################################################################## # Specify install locations ######################################################################## # Use GNUInstallDirs to set paths on multiarch systems. include(GNUInstallDirs) set(GMX_INSTALL_DATASUBDIR "gromacs" CACHE STRING "Subdirectory for GROMACS data under CMAKE_INSTALL_DATADIR") mark_as_advanced(GMX_INSTALL_DATASUBDIR) # Internal convenience so we do not have to join two path segments in the code set(GMX_INSTALL_GMXDATADIR ${CMAKE_INSTALL_DATADIR}/${GMX_INSTALL_DATASUBDIR}) # If the nesting level wrt. the installation root is changed, # gromacs-config.cmake.cmakein needs to be adapted. set(GMX_INSTALL_CMAKEDIR ${CMAKE_INSTALL_DATAROOTDIR}/cmake) # TODO: Make GMXRC adapt if this is changed set(GMX_INSTALL_PKGCONFIGDIR ${CMAKE_INSTALL_LIBDIR}/pkgconfig) list(APPEND INSTALLED_HEADER_INCLUDE_DIRS ${CMAKE_INSTALL_INCLUDEDIR}) # Binary and library suffix options include(gmxManageSuffixes) ######################################################################## # 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. #if(DEFINED LIBXML2_LIBRARIES) # set(LibXml2_FIND_QUIETLY TRUE) #endif() #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 ${LIBXML2_LIBRARIES}) #endif() option(GMX_HWLOC "Use hwloc portable hardware locality library" OFF) if (GMX_HWLOC) # Find quietly the second time. if (HWLOC_FIND_QUIETLY_AFTER_FIRST_RUN) set(HWLOC_FIND_QUIETLY TRUE) endif() find_package(HWLOC 1.5) if (HWLOC_FOUND) if (HWLOC_LIBRARIES MATCHES ".a$") set(_STATIC_HWLOC TRUE) endif() gmx_check_if_changed(HWLOC_FOUND_CHANGED HWLOC_FOUND) if (_STATIC_HWLOC AND HWLOC_FOUND_CHANGED AND NOT GMX_HWLOC_FORCE) message(STATUS "Static hwloc library found, will not attempt using it as it could lead to link-time errors. To use the detected library, manually set GMX_HWLOC=ON and you will likely have to pass appropriate linker flags too to satisfy the link-time dependencies of your hwloc library. Try \"pkg-config --libs --static hwloc\" for suggestions on what you will need.") set(GMX_USE_HWLOC OFF) else() set(GMX_USE_HWLOC ON) endif() if (GMX_USE_HWLOC) include_directories(SYSTEM ${HWLOC_INCLUDE_DIRS}) list(APPEND GMX_EXTRA_LIBRARIES ${HWLOC_LIBRARIES}) endif() elseif(GMX_HWLOC_FORCE) message(FATAL_ERROR "HWLOC package support required, but not found.") endif() if (HWLOC_FOUND AND HWLOC_VERSION VERSION_LESS "2") message(STATUS "Support for hwloc versions 1.x is deprecated") endif() set(HWLOC_FIND_QUIETLY_AFTER_FIRST_RUN TRUE CACHE INTERNAL "Be quiet during future attempts to find HWLOC") endif() option(GMX_EXTERNAL_TINYXML2 "Use external TinyXML-2 instead of compiling the version bundled with GROMACS." OFF) mark_as_advanced(GMX_EXTERNAL_TINYXML2) if(GMX_EXTERNAL_TINYXML2) # Find an external TinyXML-2 library. find_package(TinyXML-2 3.0.0) set(HAVE_TINYXML2 ${TinyXML2_FOUND}) if(NOT HAVE_TINYXML2) message(FATAL_ERROR "External TinyXML-2 could not be found, please adjust your search paths") endif() 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(SYSTEM ${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(SYSTEM ${X11_INCLUDE_DIR}) endif() include(ThreadMPI) # Enable core threading facilities tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include") if(GMX_THREAD_MPI) # enable MPI functions tmpi_enable() 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() include(gmxManageTNG) include(gmxManageLmfit) include(gmxManageMuparser) ################################################## # Process SIMD instruction settings ################################################## # This checks what flags to add in order to # support the SIMD instructions we need, it sets # correct defines for the SIMD instructions supported, # and adds advanced options to control accuracy # for SIMD math operations. include(gmxManageSimd) gmx_manage_simd() if(GMX_GPU) string(TOUPPER "${GMX_GPU}" _gmx_gpu_uppercase) if(${_gmx_gpu_uppercase} STREQUAL "CUDA") include(gmxManageCuda) elseif(${_gmx_gpu_uppercase} STREQUAL "OPENCL") message(STATUS "GPU support with OpenCL is deprecated. It is still fully supported (and " "recommended for AMD and Intel GPUs). It may be replaced by different approaches in " "future releases of GROMACS.") include(gmxManageOpenCL) elseif(${_gmx_gpu_uppercase} STREQUAL "SYCL") include(gmxManageSYCL) endif() if(NOT GMX_OPENMP) message(WARNING "To use GPU acceleration efficiently, mdrun requires OpenMP multi-threading, which is currently not enabled.") endif() if (GMX_OPENCL_NB_CLUSTER_SIZE) message(WARNING "GMX_OPENCL_NB_CLUSTER_SIZE is deprecated, use GMX_GPU_NB_CLUSTER_SIZE instead") endif() if (GMX_OPENCL_NB_CLUSTER_SIZE AND GMX_GPU_NB_CLUSTER_SIZE) if (NOT ${GMX_OPENCL_NB_CLUSTER_SIZE} EQUAL ${GMX_GPU_NB_CLUSTER_SIZE}) message(FATAL_ERROR "Mismatching values passed to GMX_OPENCL_NB_CLUSTER_SIZE and GMX_GPU_NB_CLUSTER_SIZE; the former is deprecated, use only the latter!") endif() endif() # Only OpenCL and SYCL support changing the default cluster size if (${_gmx_gpu_uppercase} STREQUAL "CUDA") if (GMX_GPU_NB_CLUSTER_SIZE AND NOT "${GMX_GPU_NB_CLUSTER_SIZE}" EQUAL 8) message(FATAL_ERROR "Setting GMX_GPU_NB_CLUSTER_SIZE is not supported in CUDA (the default GMX_GPU_NB_CLUSTER_SIZE=8 is used)") endif() else() # use the legacy GMX_OPENCL_NB_CLUSTER_SIZE variable if set, otherwise set the defaults if (GMX_OPENCL_NB_CLUSTER_SIZE) set(_gmx_gpu_nb_cluster_size_value ${GMX_OPENCL_NB_CLUSTER_SIZE}) else() # default cluster size is 8 with OpenCL and 4 with SYCL for now if(${_gmx_gpu_uppercase} STREQUAL "OPENCL") set(_gmx_gpu_nb_cluster_size_value 8) elseif(GMX_GPU_SYCL) if (GMX_SYCL_HIPSYCL AND NOT GMX_HIPSYCL_HAVE_LEVELZERO_TARGET) set(_gmx_gpu_nb_cluster_size_value 8) else() # Either DPCPP or hipSYCL targeting Intel Level0 set(_gmx_gpu_nb_cluster_size_value 4) endif() endif() endif() set(GMX_GPU_NB_CLUSTER_SIZE ${_gmx_gpu_nb_cluster_size_value} CACHE STRING "Cluster size used by the nonbonded kernel. Set to 4 for Intel GPUs.") mark_as_advanced(GMX_GPU_NB_CLUSTER_SIZE) endif() endif() # For build with CUDA and Lib-MPI, check if underlying MPI implementation is CUDA-aware # CUDA-aware MPI allows direct GPU communication without staging data through host if(GMX_GPU_CUDA AND GMX_LIB_MPI) include(gmxManageCudaAwareMPI) else() set(HAVE_CUDA_AWARE_MPI 0) endif() if(CYGWIN) set(GMX_CYGWIN 1) endif() if(GMX_USE_HEFFTE) if(NOT GMX_GPU_CUDA) message(FATAL_ERROR "HeFFTe support requires a CUDA build") endif() if(NOT GMX_LIB_MPI) message(FATAL_ERROR "HeFFTe support requires a library MPI build") endif() find_package(Heffte 2.1.0 REQUIRED CUDA) endif() if(WIN32) 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() option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING" ON) mark_as_advanced(GMX_BUILD_UNITTESTS) gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF) ######################################################################## # Our own GROMACS tests ######################################################################## include_directories(SYSTEM ${CMAKE_SOURCE_DIR}/src/external) include(gmxTestInlineASM) gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM) include(gmxSetBuildInformation) gmx_set_build_information() # Anything but truly ancient x86 hardware should support rdtscp, so we enable it by default. # The inline assembly calling it is only ever compiled on x86, so defaulting to ON is OK. option(GMX_USE_RDTSCP "Use low-latency RDTSCP instruction for x86 CPU-based timers for mdrun execution; might need to be off when compiling for heterogeneous environments" ON) mark_as_advanced(GMX_USE_RDTSCP) include(gmxTestLargeFiles) gmx_test_large_files(GMX_LARGEFILES) include(gmxTestSignal) gmx_test_sigusr1(HAVE_SIGUSR1) include(gmxTestPipes) gmx_test_pipes(HAVE_PIPES) include(gmxTestXDR) gmx_test_xdr(GMX_SYSTEM_XDR) # Darwin has system XDR, but it uses a three-argument flavour of # xdrproc_t that it guarantees will still work if you pass the normal # two-argument xdr filters, but gcc 8 warns about the cast necessary # to do that, so it's simpler to just use our own XDR library. # # TODO It would be better to craft a cmake test which fails if such # XDR operations cause warnings, and succeeds otherwise, because it is # generally preferable to use system libraries where possible. if(NOT GMX_SYSTEM_XDR OR CMAKE_SYSTEM_NAME STREQUAL "Darwin") set(GMX_INTERNAL_XDR 1) endif() ################################################## # Process FFT library settings ################################################## include(gmxManageFFTLibraries) include(gmxManageLinearAlgebraLibraries) include(gmxManagePluginSupport) gmx_manage_plugin_support() if(GMX_USE_PLUGINS) if(NOT GMX_VMD_PLUGIN_PATH) find_package(VMD) endif() endif() # People might want to customize the default location for the DSSP binary set(GMX_DSSP_PROGRAM_PATH "/usr/local/bin/dssp" CACHE PATH "The default location to use for the DSSP binary") mark_as_advanced(GMX_DSSP_PROGRAM_PATH) # 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_PUBLIC_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") # TODO: Is this still necessary with the check for its presence? set(GMX_USE_NICE 0) 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 completions (requires that compiled binaries can be executed on build host) and install man pages if built (requires building the 'man' target manually)" OFF) mark_as_advanced(GMX_BUILD_HELP) if (GMX_BUILD_HELP AND SOURCE_IS_SOURCE_DISTRIBUTION AND BUILD_IS_INSOURCE) message(FATAL_ERROR "Rebuilding shell completions or 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() if (GMX_BUILD_FOR_COVERAGE) # Set flags for coverage build here instead having to do so manually set(CMAKE_C_FLAGS "-g --coverage") set(CMAKE_CXX_FLAGS "-g --coverage") endif() # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # # # these are set after everything else if (NOT GMX_SKIP_DEFAULT_CFLAGS) #TODO(#3672): Use target_link_libraries(... MPI::MPI_CXX) instead of ${MPI_CXX_LINK_FLAGS} set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_CXX_LINK_FLAGS} ${CMAKE_EXE_LINKER_FLAGS} ${DISABLE_SYCL_CXX_FLAGS}") set(CMAKE_SHARED_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_CXX_LINK_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS} ${DISABLE_SYCL_CXX_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}") foreach(build_type ${build_types_with_explicit_flags}) message("CMAKE_C_FLAGS_${build_type}: ${GMXC_CFLAGS_${build_type}}") endforeach() message("CMAKE_CXX_FLAGS: ${SIMD_CXX_FLAGS};${MPI_COMPILE_FLAGS};${EXTRA_CXX_FLAGS};${GMXC_CXXFLAGS}") foreach(build_type ${build_types_with_explicit_flags}) message("CMAKE_CXX_FLAGS_${build_type}: ${GMXC_CXXFLAGS_${build_type}}") endforeach() message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_CXX_LINK_FLAGS}") message("CMAKE_SHARED_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_CXX_LINK_FLAGS}") endif() # Allow `admin` directory to be easily conveyed to nested CMake commands. set(GMX_ADMIN_DIR ${CMAKE_SOURCE_DIR}/admin) ################################################################ # Shared library load path settings ################################################################ if(NOT GMX_BUILD_SHARED_EXE) # No rpath set(CMAKE_SKIP_RPATH TRUE) set(CMAKE_EXE_LINK_DYNAMIC_C_FLAGS) # remove -Wl,-Bdynamic set(CMAKE_EXE_LINK_DYNAMIC_CXX_FLAGS) else() # The build folder always has bin/ and lib/; if we are also going to # install to lib/, then the installation RPATH works also in the build # tree. This makes installation slightly faster (no need to rewrite the # RPATHs), and makes the binaries in the build tree relocatable. if(CMAKE_INSTALL_LIBDIR STREQUAL "lib") set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE) set(CMAKE_BUILD_WITH_INSTALL_NAME_DIR TRUE) endif() # Set the RPATH as relative to the executable location to make the # binaries relocatable. if(CMAKE_SYSTEM_NAME STREQUAL "Darwin") #Assume OS X >=10.5 set(CMAKE_INSTALL_RPATH "@loader_path/../${CMAKE_INSTALL_LIBDIR}") set(CMAKE_INSTALL_NAME_DIR ${CMAKE_INSTALL_RPATH}) else() set(CMAKE_INSTALL_RPATH "\$ORIGIN/../${CMAKE_INSTALL_LIBDIR}") endif() set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE) set(CMAKE_MACOSX_RPATH 1) endif() #COPYING file: Only necessary for binary distributions. #Simpler to always install. install(FILES COPYING DESTINATION ${GMX_INSTALL_GMXDATADIR} COMPONENT data) if (BUILD_TESTING) include(tests/CheckTarget.cmake) endif() option(GMX_PYTHON_PACKAGE "Configure gmxapi Python package for use in build tree. Requires pybind11 installed for project Python interpreter." OFF) mark_as_advanced(GMX_PYTHON_PACKAGE) find_package(ImageMagick QUIET COMPONENTS convert) include(gmxTestImageMagick) GMX_TEST_IMAGEMAGICK(IMAGE_CONVERT_POSSIBLE) # TODO: Resolve circular dependency between docs, gromacs, and python_packaging add_subdirectory(docs) add_subdirectory(share) add_subdirectory(scripts) add_subdirectory(api) add_subdirectory(src) if (BUILD_TESTING) add_subdirectory(tests) endif() if(GMX_PYTHON_PACKAGE) add_subdirectory(python_packaging) endif() gmx_cpack_write_config() ####################### ## uninstall target ####################### CONFIGURE_FILE( "${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") ########################### set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "install_manifest.txt")