1# 2# This file is part of the GROMACS molecular simulation package. 3# 4# Copyright (c) 2010,2011,2012,2013,2014,2015, The GROMACS development team. 5# Copyright (c) 2016,2017,2018,2019,2020, by the GROMACS development team, led by 6# Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, 7# and including many others, as listed in the AUTHORS file in the 8# top-level source directory and at http://www.gromacs.org. 9# 10# GROMACS is free software; you can redistribute it and/or 11# modify it under the terms of the GNU Lesser General Public License 12# as published by the Free Software Foundation; either version 2.1 13# of the License, or (at your option) any later version. 14# 15# GROMACS is distributed in the hope that it will be useful, 16# but WITHOUT ANY WARRANTY; without even the implied warranty of 17# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU 18# Lesser General Public License for more details. 19# 20# You should have received a copy of the GNU Lesser General Public 21# License along with GROMACS; if not, see 22# http://www.gnu.org/licenses, or write to the Free Software Foundation, 23# Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 24# 25# If you want to redistribute modifications to GROMACS, please 26# consider that scientific software is very special. Version 27# control is crucial - bugs must be traceable. We will be happy to 28# consider code for inclusion in the official distribution, but 29# derived work must not be called official GROMACS. Details are found 30# in the README & COPYING files - if they are missing, get the 31# official version at http://www.gromacs.org. 32# 33# To help us fund GROMACS development, we humbly ask that you cite 34# the research papers on the package. Check out http://www.gromacs.org. 35 36set(LIBGROMACS_SOURCES) 37 38if (GMX_CLANG_CUDA) 39 include(gmxClangCudaUtils) 40endif() 41 42set_property(GLOBAL PROPERTY GMX_LIBGROMACS_SOURCES) 43set_property(GLOBAL PROPERTY GMX_LIBGROMACS_GPU_IMPL_SOURCES) 44set_property(GLOBAL PROPERTY GMX_INSTALLED_HEADERS) 45set_property(GLOBAL PROPERTY GMX_AVX_512_SOURCE) 46 47set(libgromacs_object_library_dependencies "") 48function (_gmx_add_files_to_property PROPERTY) 49 foreach (_file ${ARGN}) 50 if (IS_ABSOLUTE "${_file}") 51 set_property(GLOBAL APPEND PROPERTY ${PROPERTY} ${_file}) 52 else() 53 set_property(GLOBAL APPEND PROPERTY ${PROPERTY} 54 ${CMAKE_CURRENT_LIST_DIR}/${_file}) 55 endif() 56 endforeach() 57endfunction () 58 59function (gmx_add_libgromacs_sources) 60 _gmx_add_files_to_property(GMX_LIBGROMACS_SOURCES ${ARGN}) 61endfunction () 62 63# TODO Reconsider this, as the CUDA driver API is probably a simpler 64# approach, at least for the build system. See Redmine #2530 65function (gmx_compile_cpp_as_cuda) 66 _gmx_add_files_to_property(GMX_LIBGROMACS_GPU_IMPL_SOURCES ${ARGN}) 67endfunction () 68 69# Add these contents first because linking their tests can take a lot 70# of time, so we want lots of parallel work still available after 71# linking starts. 72add_subdirectory(utility) 73# Add normal contents 74add_subdirectory(gmxlib) 75add_subdirectory(mdlib) 76add_subdirectory(applied_forces) 77add_subdirectory(listed_forces) 78add_subdirectory(nbnxm) 79add_subdirectory(commandline) 80add_subdirectory(domdec) 81add_subdirectory(ewald) 82add_subdirectory(fft) 83add_subdirectory(gpu_utils) 84add_subdirectory(hardware) 85add_subdirectory(linearalgebra) 86add_subdirectory(math) 87add_subdirectory(mdrun) 88add_subdirectory(mdrunutility) 89add_subdirectory(mdspan) 90add_subdirectory(mdtypes) 91add_subdirectory(onlinehelp) 92add_subdirectory(options) 93add_subdirectory(pbcutil) 94add_subdirectory(random) 95add_subdirectory(restraint) 96add_subdirectory(tables) 97add_subdirectory(taskassignment) 98add_subdirectory(timing) 99add_subdirectory(topology) 100add_subdirectory(trajectory) 101add_subdirectory(swap) 102add_subdirectory(essentialdynamics) 103add_subdirectory(pulling) 104add_subdirectory(awh) 105add_subdirectory(simd) 106add_subdirectory(imd) 107add_subdirectory(compat) 108add_subdirectory(mimic) 109add_subdirectory(modularsimulator) 110if (NOT GMX_BUILD_MDRUN_ONLY) 111 add_subdirectory(gmxana) 112 add_subdirectory(gmxpreprocess) 113 add_subdirectory(correlationfunctions) 114 add_subdirectory(statistics) 115 add_subdirectory(analysisdata) 116 add_subdirectory(coordinateio) 117 add_subdirectory(trajectoryanalysis) 118 add_subdirectory(energyanalysis) 119 add_subdirectory(tools) 120endif() 121 122get_property(PROPERTY_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_SOURCES) 123list(APPEND LIBGROMACS_SOURCES ${GMXLIB_SOURCES} ${MDLIB_SOURCES} ${PROPERTY_SOURCES}) 124 125# This would be the standard way to include thread_mpi, but 126# we want libgromacs to link the functions directly 127#if(GMX_THREAD_MPI) 128# add_subdirectory(thread_mpi) 129#endif() 130#target_link_libraries(gmx ${GMX_EXTRA_LIBRARIES} ${THREAD_MPI_LIB}) 131tmpi_get_source_list(THREAD_MPI_SOURCES ${PROJECT_SOURCE_DIR}/src/external/thread_mpi/src) 132add_library(thread_mpi OBJECT ${THREAD_MPI_SOURCES}) 133target_compile_definitions(thread_mpi PRIVATE HAVE_CONFIG_H) 134gmx_target_compile_options(thread_mpi) 135if (WIN32) 136 gmx_target_warning_suppression(thread_mpi /wd4996 HAS_NO_MSVC_UNSAFE_FUNCTION) 137endif() 138list(APPEND libgromacs_object_library_dependencies thread_mpi) 139 140configure_file(version.h.cmakein version.h) 141if(GMX_INSTALL_LEGACY_API) 142 install(FILES 143 ${CMAKE_CURRENT_BINARY_DIR}/version.h 144 analysisdata.h 145 options.h 146 selection.h 147 trajectoryanalysis.h 148 DESTINATION include/gromacs) 149endif() 150 151# This code is here instead of utility/CMakeLists.txt, because CMake 152# custom commands and source file properties can only be set in the directory 153# that contains the target that uses them. 154# TODO: Generate a header instead that can be included from baseversion.cpp. 155# That probably simplifies things somewhat. 156set(GENERATED_VERSION_FILE utility/baseversion-gen.cpp) 157gmx_configure_version_file( 158 utility/baseversion-gen.cpp.cmakein ${GENERATED_VERSION_FILE} 159 REMOTE_HASH 160 EXTRA_VARS 161 GMX_SOURCE_DOI 162 GMX_RELEASE_HASH 163 GMX_SOURCE_HASH 164 ) 165list(APPEND LIBGROMACS_SOURCES ${GENERATED_VERSION_FILE}) 166 167# Mark some shared GPU implementation files to compile with CUDA if needed 168if (GMX_USE_CUDA) 169 get_property(LIBGROMACS_GPU_IMPL_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_GPU_IMPL_SOURCES) 170 set_source_files_properties(${LIBGROMACS_GPU_IMPL_SOURCES} PROPERTIES CUDA_SOURCE_PROPERTY_FORMAT OBJ) 171endif() 172 173# set up CUDA compilation with clang 174if (GMX_CLANG_CUDA) 175 foreach (_file ${LIBGROMACS_SOURCES}) 176 get_filename_component(_ext ${_file} EXT) 177 get_source_file_property(_cuda_source_format ${_file} CUDA_SOURCE_PROPERTY_FORMAT) 178 if ("${_ext}" STREQUAL ".cu" OR _cuda_source_format) 179 gmx_compile_cuda_file_with_clang(${_file}) 180 endif() 181 endforeach() 182endif() 183 184if (GMX_USE_CUDA) 185 # Work around FindCUDA that prevents using target_link_libraries() 186 # with keywords otherwise... 187 set(CUDA_LIBRARIES PRIVATE ${CUDA_LIBRARIES}) 188 if (NOT GMX_CLANG_CUDA) 189 gmx_cuda_add_library(libgromacs ${LIBGROMACS_SOURCES}) 190 else() 191 add_library(libgromacs ${LIBGROMACS_SOURCES}) 192 endif() 193 target_link_libraries(libgromacs PRIVATE ${CUDA_CUFFT_LIBRARIES}) 194else() 195 add_library(libgromacs ${LIBGROMACS_SOURCES}) 196endif() 197 198# Add these contents first because linking their tests can take a lot 199# of time, so we want lots of parallel work still available after 200# linking starts. 201add_subdirectory(fileio) 202add_subdirectory(selection) 203 204# Suppress a warning about our abuse of t_inputrec 205gmx_source_file_warning_suppression(mdtypes/inputrec.cpp -Wno-class-memaccess HAS_NO_CLASS_MEMACCESS) 206 207# Handle the object libraries that contain the source file 208# dependencies that need special handling because they are generated 209# or external code. 210foreach(object_library ${libgromacs_object_library_dependencies}) 211 if (BUILD_SHARED_LIBS) 212 set_target_properties(${object_library} PROPERTIES POSITION_INDEPENDENT_CODE true) 213 endif() 214 target_include_directories(${object_library} SYSTEM BEFORE PRIVATE ${PROJECT_SOURCE_DIR}/src/external/thread_mpi/include) 215 216 # Add the sources from the object libraries to the main library. 217 target_sources(libgromacs PRIVATE $<TARGET_OBJECTS:${object_library}>) 218endforeach() 219gmx_target_compile_options(libgromacs) 220target_compile_definitions(libgromacs PRIVATE HAVE_CONFIG_H) 221target_include_directories(libgromacs SYSTEM BEFORE PRIVATE ${PROJECT_SOURCE_DIR}/src/external/thread_mpi/include) 222 223if (GMX_USE_OPENCL) 224 option(GMX_EXTERNAL_CLFFT "True if an external clFFT is required to be used" FALSE) 225 mark_as_advanced(GMX_EXTERNAL_CLFFT) 226 227 # Default to using clFFT found on the system 228 # switch to quiet at the second run. 229 if (DEFINED clFFT_LIBRARY) 230 set (clFFT_FIND_QUIETLY TRUE) 231 endif() 232 find_package(clFFT) 233 if (NOT clFFT_FOUND) 234 if (GMX_EXTERNAL_CLFFT) 235 message(FATAL_ERROR "Did not find required external clFFT library, consider setting clFFT_ROOT_DIR") 236 endif() 237 238 if(MSVC) 239 message(FATAL_ERROR 240"An OpenCL build was requested with Visual Studio compiler, but GROMACS 241requires clFFT, which was not found on your system. GROMACS does bundle 242clFFT to help with building for OpenCL, but that clFFT has not yet been 243ported to the more recent versions of that compiler that GROMACS itself 244requires. Thus for now, OpenCL is not available with MSVC and the internal 245build of clFFT in GROMACS 2019. Either change compiler, try installing 246a clFFT package, or use the latest GROMACS 2018 point release.") 247 endif() 248 249 # Fall back on the internal version 250 set (_clFFT_dir ../external/clFFT/src) 251 add_subdirectory(${_clFFT_dir} clFFT-build) 252 target_sources(libgromacs PRIVATE 253 $<TARGET_OBJECTS:clFFT> 254 ) 255 target_include_directories(libgromacs SYSTEM PRIVATE ${_clFFT_dir}/include) 256 # Use the magic variable for how to link any library needed for 257 # dlopen, etc. which is -ldl where needed, and empty otherwise 258 # (e.g. Windows, BSD, Mac). 259 target_link_libraries(libgromacs PRIVATE "${CMAKE_DL_LIBS}") 260 else() 261 target_link_libraries(libgromacs PRIVATE clFFT) 262 endif() 263endif() 264 265# Permit GROMACS code to include externally developed headers, such as 266# the functionality from the nonstd project that we use for 267# gmx::compat::optional. These are included as system headers so that 268# no warnings are issued from them. 269# 270# TODO Perhaps generalize this for all headers from src/external 271target_include_directories(libgromacs SYSTEM PRIVATE ${PROJECT_SOURCE_DIR}/src/external) 272 273if(SIMD_AVX_512_CXX_SUPPORTED AND NOT ("${GMX_SIMD_ACTIVE}" STREQUAL "AVX_512_KNL")) 274 # Since we might be overriding -march=core-avx2, add a flag so we don't warn for this specific file. 275 # On KNL this can cause illegal instruction because the compiler might use non KNL AVX instructions 276 # with the SIMD_AVX_512_CXX_FLAGS flags. 277 set_source_files_properties(hardware/identifyavx512fmaunits.cpp PROPERTIES COMPILE_FLAGS "${SIMD_AVX_512_CXX_FLAGS} ${CXX_NO_UNUSED_OPTION_WARNING_FLAGS}") 278endif() 279 280gmx_setup_tng_for_libgromacs() 281 282target_link_libraries(libgromacs 283 PRIVATE 284 ${EXTRAE_LIBRARIES} 285 ${GMX_EXTRA_LIBRARIES} 286 ${GMX_COMMON_LIBRARIES} 287 ${FFT_LIBRARIES} ${LINEAR_ALGEBRA_LIBRARIES} 288 ${THREAD_LIB} ${GMX_SHARED_LINKER_FLAGS} 289 ${OpenCL_LIBRARIES} 290 $<$<PLATFORM_ID:SunOS>:socket> 291 PUBLIC 292 ${GMX_PUBLIC_LIBRARIES} 293 ) 294if (GMX_OPENMP) 295 target_link_libraries(libgromacs PUBLIC OpenMP::OpenMP_CXX) 296endif() 297set_target_properties(libgromacs PROPERTIES 298 OUTPUT_NAME "gromacs${GMX_LIBS_SUFFIX}" 299 SOVERSION ${LIBRARY_SOVERSION_MAJOR} 300 VERSION ${LIBRARY_VERSION} 301 ) 302 303gmx_manage_lmfit() 304target_link_libraries(libgromacs PRIVATE lmfit) 305 306# Fix everything found by the latest version of clang that we use in 307# Jenkins testing. This should be updated when we update the latest 308# tested version of clang. 309if (CMAKE_CXX_COMPILER_ID MATCHES "Clang" AND CMAKE_CXX_COMPILER_VERSION MATCHES "^7\.0") 310 target_compile_options(libgromacs PRIVATE $<$<COMPILE_LANGUAGE:CXX>:-Weverything ${IGNORED_CLANG_ALL_WARNINGS}>) 311endif() 312if (CMAKE_CXX_COMPILER_ID STREQUAL "MSVC") 313 target_compile_options(libgromacs PRIVATE $<$<COMPILE_LANGUAGE:CXX>:/analyze /analyze:stacksize 70000 314 #Control flow warnings are disabled because the commond line output is insufficient. There is no tool 315 #to convert the xml report to e.g. HTML and even in Visual Studio the viewer doesn't work with cmake support. 316 /wd6001 #unitialized memory 317 /wd6011 #derefencing NULL 318 /wd6053 #prior call not zero-terminate 319 /wd6054 #might not be zero-terminated 320 /wd6385 #reading invalid data 321 /wd6386 #buffer overrun 322 /wd6387 #could be '0' 323 /wd28199 #uninitialized memory 324 # For compile time constant (e.g. templates) the following warnings have flase postives 325 /wd6239 #(<non-zero> && <expr>) 326 /wd6240 #(<expr> && <non-zero>) 327 /wd6294 #Ill-defined for-loop 328 /wd6326 #comparison of constant with other constant 329 /wd28020 #expression involving paramter is not true 330 # Misc 331 /wd6330 #incorrect type to function (warns for char (instead of unsigned) for isspace/isalpha/isdigit/..)) 332 /wd6993 #OpenMP ignored 333 #TODO 334 /wd6031 #return value ignored (important - mostly warnigns about sscanf) 335 /wd6244 #hides declaration (known issue - we ingore similar warnings for other compilers) 336 /wd6246 #hides declaration 337 > 338 ) 339endif() 340 341if (GMX_CLANG_TIDY) 342 set_target_properties(libgromacs PROPERTIES CXX_CLANG_TIDY 343 "${CLANG_TIDY_EXE};-warnings-as-errors=*") 344endif() 345 346# clang-3.6 warns about a number of issues that are not reported by more modern compilers 347# and we know they are not real issues. So we only check that it can compile without error 348# but ignore all warnings. 349if (CMAKE_CXX_COMPILER_ID MATCHES "Clang" AND CMAKE_CXX_COMPILER_VERSION MATCHES "^3\.6") 350 target_compile_options(libgromacs PRIVATE $<$<COMPILE_LANGUAGE:CXX>:-w>) 351endif() 352 353# Only install the library in mdrun-only mode if it is actually necessary 354# for the binary 355if (NOT GMX_BUILD_MDRUN_ONLY OR BUILD_SHARED_LIBS) 356 install(TARGETS libgromacs 357 EXPORT libgromacs 358 LIBRARY 359 DESTINATION ${CMAKE_INSTALL_LIBDIR} 360 COMPONENT libraries 361 RUNTIME 362 DESTINATION ${CMAKE_INSTALL_BINDIR} 363 COMPONENT libraries 364 ARCHIVE 365 DESTINATION ${CMAKE_INSTALL_LIBDIR} 366 COMPONENT libraries 367 INCLUDES DESTINATION include) 368endif() 369 370if (NOT GMX_BUILD_MDRUN_ONLY) 371 include(InstallLibInfo.cmake) 372endif() 373 374# Technically, the user could want to do this for an OpenCL build 375# using the CUDA runtime, but currently there's no reason to want to 376# do that. 377if (INSTALL_CUDART_LIB) #can be set manual by user 378 if (GMX_USE_CUDA) 379 foreach(CUDA_LIB ${CUDA_LIBRARIES}) 380 string(REGEX MATCH "cudart" IS_CUDART ${CUDA_LIB}) 381 if(IS_CUDART) #libcuda should not be installed 382 #install also name-links (linker uses those) 383 file(GLOB CUDA_LIBS ${CUDA_LIB}*) 384 install(FILES ${CUDA_LIBS} DESTINATION 385 ${CMAKE_INSTALL_LIBDIR} COMPONENT libraries) 386 endif() 387 endforeach() 388 else() 389 message(WARNING "INSTALL_CUDART_LIB only makes sense when configuring for CUDA support") 390 endif() 391endif() 392 393if(GMX_USE_OPENCL) 394 # Install the utility headers 395 file(GLOB OPENCL_INSTALLED_FILES 396 gpu_utils/vectype_ops.clh 397 gpu_utils/device_utils.clh 398 ) 399 install(FILES ${OPENCL_INSTALLED_FILES} 400 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/gpu_utils 401 COMPONENT libraries) 402 file(GLOB OPENCL_INSTALLED_FILES 403 pbcutil/ishift.h 404 ) 405 install(FILES ${OPENCL_INSTALLED_FILES} 406 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/pbcutil 407 COMPONENT libraries) 408 409 # Install the NBNXM source and headers 410 file(GLOB OPENCL_INSTALLED_FILES 411 nbnxm/constants.h 412 ) 413 install(FILES ${OPENCL_INSTALLED_FILES} 414 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/nbnxm 415 COMPONENT libraries) 416 file(GLOB OPENCL_INSTALLED_FILES 417 nbnxm/opencl/nbnxm_ocl_kernels.cl 418 nbnxm/opencl/nbnxm_ocl_kernel.clh 419 nbnxm/opencl/nbnxm_ocl_kernel_pruneonly.clh 420 nbnxm/opencl/nbnxm_ocl_kernels.clh 421 nbnxm/opencl/nbnxm_ocl_kernels_fastgen.clh 422 nbnxm/opencl/nbnxm_ocl_kernels_fastgen_add_twincut.clh 423 nbnxm/opencl/nbnxm_ocl_kernel_utils.clh 424 nbnxm/opencl/nbnxm_ocl_consts.h 425 ) 426 install(FILES ${OPENCL_INSTALLED_FILES} 427 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/nbnxm/opencl 428 COMPONENT libraries) 429 430 # Install the PME source and headers 431 file(GLOB OPENCL_INSTALLED_FILES 432 ewald/pme_spread.clh 433 ewald/pme_solve.clh 434 ewald/pme_gather.clh 435 ewald/pme_gpu_utils.clh 436 ewald/pme_program.cl 437 ewald/pme_gpu_types.h 438 ) 439 install(FILES ${OPENCL_INSTALLED_FILES} 440 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/ewald 441 COMPONENT libraries) 442endif() 443