2 # This file is part of the GROMACS molecular simulation package.
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33 # the research papers on the package. Check out http://www.gromacs.org.
35 set(LIBGROMACS_SOURCES)
38 include(gmxClangCudaUtils)
41 set_property(GLOBAL PROPERTY GMX_LIBGROMACS_SOURCES)
42 set_property(GLOBAL PROPERTY GMX_LIBGROMACS_GPU_IMPL_SOURCES)
43 set_property(GLOBAL PROPERTY GMX_INSTALLED_HEADERS)
44 set_property(GLOBAL PROPERTY GMX_AVX_512_SOURCE)
46 set(libgromacs_object_library_dependencies "")
47 function (_gmx_add_files_to_property PROPERTY)
48 foreach (_file ${ARGN})
49 if (IS_ABSOLUTE "${_file}")
50 set_property(GLOBAL APPEND PROPERTY ${PROPERTY} ${_file})
52 set_property(GLOBAL APPEND PROPERTY ${PROPERTY}
53 ${CMAKE_CURRENT_LIST_DIR}/${_file})
58 function (gmx_add_libgromacs_sources)
59 _gmx_add_files_to_property(GMX_LIBGROMACS_SOURCES ${ARGN})
62 # TODO Reconsider this, as the CUDA driver API is probably a simpler
63 # approach, at least for the build system. See Redmine #2530
64 function (gmx_compile_cpp_as_cuda)
65 _gmx_add_files_to_property(GMX_LIBGROMACS_GPU_IMPL_SOURCES ${ARGN})
68 function (gmx_install_headers)
69 if (NOT GMX_BUILD_MDRUN_ONLY)
70 file(RELATIVE_PATH _dest ${PROJECT_SOURCE_DIR}/src ${CMAKE_CURRENT_LIST_DIR})
72 DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/${_dest}"
73 COMPONENT development)
75 _gmx_add_files_to_property(GMX_INSTALLED_HEADERS ${ARGN})
78 function (gmx_write_installed_header_list)
79 get_property(_list GLOBAL PROPERTY GMX_INSTALLED_HEADERS)
80 string(REPLACE ";" "\n" _list "${_list}")
81 # TODO: Make this only update the file timestamp if the contents actually change.
82 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/installed-headers.txt "${_list}")
85 add_subdirectory(gmxlib)
86 add_subdirectory(mdlib)
87 add_subdirectory(applied_forces)
88 add_subdirectory(listed_forces)
89 add_subdirectory(nbnxm)
90 add_subdirectory(commandline)
91 add_subdirectory(domdec)
92 add_subdirectory(ewald)
94 add_subdirectory(gpu_utils)
95 add_subdirectory(hardware)
96 add_subdirectory(linearalgebra)
97 add_subdirectory(math)
98 add_subdirectory(mdrun)
99 add_subdirectory(mdrunutility)
100 add_subdirectory(mdspan)
101 add_subdirectory(mdtypes)
102 add_subdirectory(onlinehelp)
103 add_subdirectory(options)
104 add_subdirectory(pbcutil)
105 add_subdirectory(random)
106 add_subdirectory(restraint)
107 add_subdirectory(tables)
108 add_subdirectory(taskassignment)
109 add_subdirectory(timing)
110 add_subdirectory(topology)
111 add_subdirectory(trajectory)
112 add_subdirectory(utility)
113 add_subdirectory(swap)
114 add_subdirectory(essentialdynamics)
115 add_subdirectory(pulling)
116 add_subdirectory(awh)
117 add_subdirectory(simd)
118 add_subdirectory(imd)
119 add_subdirectory(compat)
120 add_subdirectory(mimic)
121 if (NOT GMX_BUILD_MDRUN_ONLY)
122 add_subdirectory(gmxana)
123 add_subdirectory(gmxpreprocess)
124 add_subdirectory(correlationfunctions)
125 add_subdirectory(statistics)
126 add_subdirectory(analysisdata)
127 add_subdirectory(coordinateio)
128 add_subdirectory(trajectoryanalysis)
129 add_subdirectory(energyanalysis)
130 add_subdirectory(tools)
133 get_property(PROPERTY_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_SOURCES)
134 list(APPEND LIBGROMACS_SOURCES ${GMXLIB_SOURCES} ${MDLIB_SOURCES} ${PROPERTY_SOURCES})
136 # This would be the standard way to include thread_mpi, but
137 # we want libgromacs to link the functions directly
139 # add_subdirectory(thread_mpi)
141 #target_link_libraries(gmx ${GMX_EXTRA_LIBRARIES} ${THREAD_MPI_LIB})
142 tmpi_get_source_list(THREAD_MPI_SOURCES ${PROJECT_SOURCE_DIR}/src/external/thread_mpi/src)
143 add_library(thread_mpi OBJECT ${THREAD_MPI_SOURCES})
144 target_compile_definitions(thread_mpi PRIVATE HAVE_CONFIG_H)
145 gmx_target_compile_options(thread_mpi)
147 gmx_target_warning_suppression(thread_mpi /wd4996 HAS_NO_MSVC_UNSAFE_FUNCTION)
149 list(APPEND libgromacs_object_library_dependencies thread_mpi)
151 configure_file(version.h.cmakein version.h)
160 ${CMAKE_CURRENT_BINARY_DIR}/version.h
163 # This code is here instead of utility/CMakeLists.txt, because CMake
164 # custom commands and source file properties can only be set in the directory
165 # that contains the target that uses them.
166 # TODO: Generate a header instead that can be included from baseversion.cpp.
167 # That probably simplifies things somewhat.
168 set(GENERATED_VERSION_FILE utility/baseversion-gen.cpp)
169 gmx_configure_version_file(
170 utility/baseversion-gen.cpp.cmakein ${GENERATED_VERSION_FILE}
175 list(APPEND LIBGROMACS_SOURCES ${GENERATED_VERSION_FILE})
177 # Mark some shared GPU implementation files to compile with CUDA if needed
179 get_property(LIBGROMACS_GPU_IMPL_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_GPU_IMPL_SOURCES)
180 set_source_files_properties(${LIBGROMACS_GPU_IMPL_SOURCES} PROPERTIES CUDA_SOURCE_PROPERTY_FORMAT OBJ)
183 # set up CUDA compilation with clang
185 foreach (_file ${LIBGROMACS_SOURCES})
186 get_filename_component(_ext ${_file} EXT)
187 get_source_file_property(_cuda_source_format ${_file} CUDA_SOURCE_PROPERTY_FORMAT)
188 if ("${_ext}" STREQUAL ".cu" OR _cuda_source_format)
189 gmx_compile_cuda_file_with_clang(${_file})
195 # Work around FindCUDA that prevents using target_link_libraries()
196 # with keywords otherwise...
197 set(CUDA_LIBRARIES PRIVATE ${CUDA_LIBRARIES})
198 if (NOT GMX_CLANG_CUDA)
199 cuda_add_library(libgromacs ${LIBGROMACS_SOURCES})
201 add_library(libgromacs ${LIBGROMACS_SOURCES})
203 target_link_libraries(libgromacs PRIVATE ${CUDA_CUFFT_LIBRARIES})
205 add_library(libgromacs ${LIBGROMACS_SOURCES})
208 add_subdirectory(fileio)
209 if (NOT GMX_BUILD_MDRUN_ONLY)
210 add_subdirectory(selection)
213 # Suppress a warning about our abuse of t_inputrec
214 gmx_source_file_warning_suppression(mdtypes/inputrec.cpp -Wno-class-memaccess HAS_NO_CLASS_MEMACCESS)
216 # Handle the object libraries that contain the source file
217 # dependencies that need special handling because they are generated
219 foreach(object_library ${libgromacs_object_library_dependencies})
220 if (BUILD_SHARED_LIBS)
221 set_target_properties(${object_library} PROPERTIES POSITION_INDEPENDENT_CODE true)
223 target_include_directories(${object_library} SYSTEM BEFORE PRIVATE ${PROJECT_SOURCE_DIR}/src/external/thread_mpi/include)
225 # Add the sources from the object libraries to the main library.
226 target_sources(libgromacs PRIVATE $<TARGET_OBJECTS:${object_library}>)
228 gmx_target_compile_options(libgromacs)
229 target_compile_definitions(libgromacs PRIVATE HAVE_CONFIG_H)
230 target_include_directories(libgromacs SYSTEM BEFORE PRIVATE ${PROJECT_SOURCE_DIR}/src/external/thread_mpi/include)
233 option(GMX_EXTERNAL_CLFFT "True if an external clFFT is required to be used" FALSE)
234 mark_as_advanced(GMX_EXTERNAL_CLFFT)
236 # Default to using clFFT found on the system
237 # switch to quiet at the second run.
238 if (DEFINED clFFT_LIBRARY)
239 set (clFFT_FIND_QUIETLY TRUE)
243 if (GMX_EXTERNAL_CLFFT)
244 message(FATAL_ERROR "Did not find required external clFFT library, consider setting clFFT_ROOT_DIR")
249 "An OpenCL build was requested with Visual Studio compiler, but GROMACS
250 requires clFFT, which was not found on your system. GROMACS does bundle
251 clFFT to help with building for OpenCL, but that clFFT has not yet been
252 ported to the more recent versions of that compiler that GROMACS itself
253 requires. Thus for now, OpenCL is not available with MSVC and the internal
254 build of clFFT in GROMACS 2019. Either change compiler, try installing
255 a clFFT package, or use the latest GROMACS 2018 point release.")
258 # Fall back on the internal version
259 set (_clFFT_dir ../external/clFFT/src)
260 add_subdirectory(${_clFFT_dir} clFFT-build)
261 target_sources(libgromacs PRIVATE
262 $<TARGET_OBJECTS:clFFT>
264 target_include_directories(libgromacs SYSTEM PRIVATE ${_clFFT_dir}/include)
265 # Use the magic variable for how to link any library needed for
266 # dlopen, etc. which is -ldl where needed, and empty otherwise
267 # (e.g. Windows, BSD, Mac).
268 target_link_libraries(libgromacs PRIVATE "${CMAKE_DL_LIBS}")
270 target_link_libraries(libgromacs PRIVATE clFFT)
274 # Permit GROMACS code to include externally developed headers, such as
275 # the functionality from the nonstd project that we use for
276 # gmx::compat::optional. These are included as system headers so that
277 # no warnings are issued from them.
279 # TODO Perhaps generalize this for all headers from src/external
280 target_include_directories(libgromacs SYSTEM PRIVATE ${PROJECT_SOURCE_DIR}/src/external)
282 if(SIMD_AVX_512_CXX_SUPPORTED AND NOT ("${GMX_SIMD_ACTIVE}" STREQUAL "AVX_512_KNL"))
283 # Since we might be overriding -march=core-avx2, add a flag so we don't warn for this specific file.
284 # On KNL this can cause illegal instruction because the compiler might use non KNL AVX instructions
285 # with the SIMD_AVX_512_CXX_FLAGS flags.
286 set_source_files_properties(hardware/identifyavx512fmaunits.cpp PROPERTIES COMPILE_FLAGS "${SIMD_AVX_512_CXX_FLAGS} ${CXX_NO_UNUSED_OPTION_WARNING_FLAGS}")
289 gmx_setup_tng_for_libgromacs()
291 target_link_libraries(libgromacs
294 ${GMX_EXTRA_LIBRARIES}
295 ${GMX_COMMON_LIBRARIES}
296 ${FFT_LIBRARIES} ${LINEAR_ALGEBRA_LIBRARIES}
297 ${THREAD_LIB} ${GMX_SHARED_LINKER_FLAGS}
300 ${GMX_PUBLIC_LIBRARIES}
303 target_link_libraries(libgromacs PUBLIC OpenMP::OpenMP_CXX)
305 set_target_properties(libgromacs PROPERTIES
306 OUTPUT_NAME "gromacs${GMX_LIBS_SUFFIX}"
307 SOVERSION ${LIBRARY_SOVERSION_MAJOR}
308 VERSION ${LIBRARY_VERSION}
312 target_link_libraries(libgromacs PRIVATE lmfit)
314 # Fix everything found by the latest version of clang that we use in
315 # Jenkins testing. This should be updated when we update the latest
316 # tested version of clang.
317 if (CMAKE_CXX_COMPILER_ID MATCHES "Clang" AND CMAKE_CXX_COMPILER_VERSION MATCHES "^7\.0")
318 target_compile_options(libgromacs PRIVATE $<$<COMPILE_LANGUAGE:CXX>:-Weverything ${IGNORED_CLANG_ALL_WARNINGS}>)
320 if (CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
321 target_compile_options(libgromacs PRIVATE $<$<COMPILE_LANGUAGE:CXX>:/analyze /analyze:stacksize 70000
322 #Control flow warnings are disabled because the commond line output is insufficient. There is no tool
323 #to convert the xml report to e.g. HTML and even in Visual Studio the viewer doesn't work with cmake support.
324 /wd6001 #unitialized memory
325 /wd6011 #derefencing NULL
326 /wd6053 #prior call not zero-terminate
327 /wd6054 #might not be zero-terminated
328 /wd6385 #reading invalid data
329 /wd6386 #buffer overrun
330 /wd6387 #could be '0'
331 /wd28199 #uninitialized memory
332 # For compile time constant (e.g. templates) the following warnings have flase postives
333 /wd6239 #(<non-zero> && <expr>)
334 /wd6240 #(<expr> && <non-zero>)
335 /wd6294 #Ill-defined for-loop
336 /wd6326 #comparison of constant with other constant
337 /wd28020 #expression involving paramter is not true
339 /wd6330 #incorrect type to function (warns for char (instead of unsigned) for isspace/isalpha/isdigit/..))
340 /wd6993 #OpenMP ignored
342 /wd6031 #return value ignored (important - mostly warnigns about sscanf)
343 /wd6244 #hides declaration (known issue - we ingore similar warnings for other compilers)
344 /wd6246 #hides declaration
350 set_target_properties(libgromacs PROPERTIES CXX_CLANG_TIDY
351 "${CLANG_TIDY_EXE};-warnings-as-errors=*")
354 gmx_write_installed_header_list()
356 # Only install the library in mdrun-only mode if it is actually necessary
358 if (NOT GMX_BUILD_MDRUN_ONLY OR BUILD_SHARED_LIBS)
359 install(TARGETS libgromacs
361 LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
362 RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}
363 ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
367 if (NOT GMX_BUILD_MDRUN_ONLY)
368 include(InstallLibInfo.cmake)
371 # Technically, the user could want to do this for an OpenCL build
372 # using the CUDA runtime, but currently there's no reason to want to
374 if (INSTALL_CUDART_LIB) #can be set manual by user
376 foreach(CUDA_LIB ${CUDA_LIBRARIES})
377 string(REGEX MATCH "cudart" IS_CUDART ${CUDA_LIB})
378 if(IS_CUDART) #libcuda should not be installed
379 #install also name-links (linker uses those)
380 file(GLOB CUDA_LIBS ${CUDA_LIB}*)
381 install(FILES ${CUDA_LIBS} DESTINATION
382 ${CMAKE_INSTALL_LIBDIR} COMPONENT libraries)
386 message(WARNING "INSTALL_CUDART_LIB only makes sense when configuring for CUDA support")
391 # Install the utility headers
392 file(GLOB OPENCL_INSTALLED_FILES
393 gpu_utils/vectype_ops.clh
394 gpu_utils/device_utils.clh
396 install(FILES ${OPENCL_INSTALLED_FILES}
397 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/gpu_utils
399 file(GLOB OPENCL_INSTALLED_FILES
402 install(FILES ${OPENCL_INSTALLED_FILES}
403 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/pbcutil
406 # Install the NBNXM source and headers
407 file(GLOB OPENCL_INSTALLED_FILES
410 install(FILES ${OPENCL_INSTALLED_FILES}
411 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/nbnxm
413 file(GLOB OPENCL_INSTALLED_FILES
414 nbnxm/opencl/nbnxm_ocl_kernels.cl
415 nbnxm/opencl/nbnxm_ocl_kernel.clh
416 nbnxm/opencl/nbnxm_ocl_kernel_pruneonly.clh
417 nbnxm/opencl/nbnxm_ocl_kernels.clh
418 nbnxm/opencl/nbnxm_ocl_kernels_fastgen.clh
419 nbnxm/opencl/nbnxm_ocl_kernels_fastgen_add_twincut.clh
420 nbnxm/opencl/nbnxm_ocl_kernel_utils.clh
421 nbnxm/opencl/nbnxm_ocl_consts.h
423 install(FILES ${OPENCL_INSTALLED_FILES}
424 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/nbnxm/opencl
427 # Install the PME source and headers
428 file(GLOB OPENCL_INSTALLED_FILES
432 ewald/pme_gpu_utils.clh
434 ewald/pme_gpu_types.h
436 install(FILES ${OPENCL_INSTALLED_FILES}
437 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/ewald