2 # This file is part of the GROMACS molecular simulation package.
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5 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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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 # Add these contents first because linking their tests can take a lot
69 # of time, so we want lots of parallel work still available after
71 add_subdirectory(utility)
73 add_subdirectory(gmxlib)
74 add_subdirectory(mdlib)
75 add_subdirectory(applied_forces)
76 add_subdirectory(listed_forces)
77 add_subdirectory(nbnxm)
78 add_subdirectory(commandline)
79 add_subdirectory(domdec)
80 add_subdirectory(ewald)
82 add_subdirectory(gpu_utils)
83 add_subdirectory(hardware)
84 add_subdirectory(linearalgebra)
85 add_subdirectory(math)
86 add_subdirectory(mdrun)
87 add_subdirectory(mdrunutility)
88 add_subdirectory(mdspan)
89 add_subdirectory(mdtypes)
90 add_subdirectory(onlinehelp)
91 add_subdirectory(options)
92 add_subdirectory(pbcutil)
93 add_subdirectory(random)
94 add_subdirectory(restraint)
95 add_subdirectory(tables)
96 add_subdirectory(taskassignment)
97 add_subdirectory(timing)
98 add_subdirectory(topology)
99 add_subdirectory(trajectory)
100 add_subdirectory(swap)
101 add_subdirectory(essentialdynamics)
102 add_subdirectory(pulling)
103 add_subdirectory(awh)
104 add_subdirectory(simd)
105 add_subdirectory(imd)
106 add_subdirectory(compat)
107 add_subdirectory(mimic)
108 add_subdirectory(modularsimulator)
109 if (NOT GMX_BUILD_MDRUN_ONLY)
110 add_subdirectory(gmxana)
111 add_subdirectory(gmxpreprocess)
112 add_subdirectory(correlationfunctions)
113 add_subdirectory(statistics)
114 add_subdirectory(analysisdata)
115 add_subdirectory(coordinateio)
116 add_subdirectory(trajectoryanalysis)
117 add_subdirectory(energyanalysis)
118 add_subdirectory(tools)
121 get_property(PROPERTY_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_SOURCES)
122 list(APPEND LIBGROMACS_SOURCES ${GMXLIB_SOURCES} ${MDLIB_SOURCES} ${PROPERTY_SOURCES})
124 # This would be the standard way to include thread_mpi, but
125 # we want libgromacs to link the functions directly
127 # add_subdirectory(thread_mpi)
129 #target_link_libraries(gmx ${GMX_EXTRA_LIBRARIES} ${THREAD_MPI_LIB})
130 tmpi_get_source_list(THREAD_MPI_SOURCES ${PROJECT_SOURCE_DIR}/src/external/thread_mpi/src)
131 add_library(thread_mpi OBJECT ${THREAD_MPI_SOURCES})
132 target_compile_definitions(thread_mpi PRIVATE HAVE_CONFIG_H)
133 gmx_target_compile_options(thread_mpi)
135 gmx_target_warning_suppression(thread_mpi /wd4996 HAS_NO_MSVC_UNSAFE_FUNCTION)
137 list(APPEND libgromacs_object_library_dependencies thread_mpi)
139 configure_file(version.h.cmakein version.h)
141 # This code is here instead of utility/CMakeLists.txt, because CMake
142 # custom commands and source file properties can only be set in the directory
143 # that contains the target that uses them.
144 # TODO: Generate a header instead that can be included from baseversion.cpp.
145 # That probably simplifies things somewhat.
146 set(GENERATED_VERSION_FILE utility/baseversion-gen.cpp)
147 gmx_configure_version_file(
148 utility/baseversion-gen.cpp.cmakein ${GENERATED_VERSION_FILE}
153 list(APPEND LIBGROMACS_SOURCES ${GENERATED_VERSION_FILE})
155 # Mark some shared GPU implementation files to compile with CUDA if needed
157 get_property(LIBGROMACS_GPU_IMPL_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_GPU_IMPL_SOURCES)
158 set_source_files_properties(${LIBGROMACS_GPU_IMPL_SOURCES} PROPERTIES CUDA_SOURCE_PROPERTY_FORMAT OBJ)
161 # set up CUDA compilation with clang
163 foreach (_file ${LIBGROMACS_SOURCES})
164 get_filename_component(_ext ${_file} EXT)
165 get_source_file_property(_cuda_source_format ${_file} CUDA_SOURCE_PROPERTY_FORMAT)
166 if ("${_ext}" STREQUAL ".cu" OR _cuda_source_format)
167 gmx_compile_cuda_file_with_clang(${_file})
173 # Work around FindCUDA that prevents using target_link_libraries()
174 # with keywords otherwise...
175 set(CUDA_LIBRARIES PRIVATE ${CUDA_LIBRARIES})
176 if (NOT GMX_CLANG_CUDA)
177 cuda_add_library(libgromacs ${LIBGROMACS_SOURCES})
179 add_library(libgromacs ${LIBGROMACS_SOURCES})
181 target_link_libraries(libgromacs PRIVATE ${CUDA_CUFFT_LIBRARIES})
183 add_library(libgromacs ${LIBGROMACS_SOURCES})
186 # Add these contents first because linking their tests can take a lot
187 # of time, so we want lots of parallel work still available after
189 if (NOT GMX_BUILD_MDRUN_ONLY)
190 add_subdirectory(selection)
192 # Add normal contents
193 add_subdirectory(fileio)
195 # Suppress a warning about our abuse of t_inputrec
196 gmx_source_file_warning_suppression(mdtypes/inputrec.cpp -Wno-class-memaccess HAS_NO_CLASS_MEMACCESS)
198 # Handle the object libraries that contain the source file
199 # dependencies that need special handling because they are generated
201 foreach(object_library ${libgromacs_object_library_dependencies})
202 if (BUILD_SHARED_LIBS)
203 set_target_properties(${object_library} PROPERTIES POSITION_INDEPENDENT_CODE true)
205 target_include_directories(${object_library} SYSTEM BEFORE PRIVATE ${PROJECT_SOURCE_DIR}/src/external/thread_mpi/include)
207 # Add the sources from the object libraries to the main library.
208 target_sources(libgromacs PRIVATE $<TARGET_OBJECTS:${object_library}>)
210 gmx_target_compile_options(libgromacs)
211 target_compile_definitions(libgromacs PRIVATE HAVE_CONFIG_H)
212 target_include_directories(libgromacs SYSTEM BEFORE PRIVATE ${PROJECT_SOURCE_DIR}/src/external/thread_mpi/include)
215 option(GMX_EXTERNAL_CLFFT "True if an external clFFT is required to be used" FALSE)
216 mark_as_advanced(GMX_EXTERNAL_CLFFT)
218 # Default to using clFFT found on the system
219 # switch to quiet at the second run.
220 if (DEFINED clFFT_LIBRARY)
221 set (clFFT_FIND_QUIETLY TRUE)
225 if (GMX_EXTERNAL_CLFFT)
226 message(FATAL_ERROR "Did not find required external clFFT library, consider setting clFFT_ROOT_DIR")
231 "An OpenCL build was requested with Visual Studio compiler, but GROMACS
232 requires clFFT, which was not found on your system. GROMACS does bundle
233 clFFT to help with building for OpenCL, but that clFFT has not yet been
234 ported to the more recent versions of that compiler that GROMACS itself
235 requires. Thus for now, OpenCL is not available with MSVC and the internal
236 build of clFFT in GROMACS 2019. Either change compiler, try installing
237 a clFFT package, or use the latest GROMACS 2018 point release.")
240 # Fall back on the internal version
241 set (_clFFT_dir ../external/clFFT/src)
242 add_subdirectory(${_clFFT_dir} clFFT-build)
243 target_sources(libgromacs PRIVATE
244 $<TARGET_OBJECTS:clFFT>
246 target_include_directories(libgromacs SYSTEM PRIVATE ${_clFFT_dir}/include)
247 # Use the magic variable for how to link any library needed for
248 # dlopen, etc. which is -ldl where needed, and empty otherwise
249 # (e.g. Windows, BSD, Mac).
250 target_link_libraries(libgromacs PRIVATE "${CMAKE_DL_LIBS}")
252 target_link_libraries(libgromacs PRIVATE clFFT)
256 # Permit GROMACS code to include externally developed headers, such as
257 # the functionality from the nonstd project that we use for
258 # gmx::compat::optional. These are included as system headers so that
259 # no warnings are issued from them.
261 # TODO Perhaps generalize this for all headers from src/external
262 target_include_directories(libgromacs SYSTEM PRIVATE ${PROJECT_SOURCE_DIR}/src/external)
264 # Temporary fix to allow external access to restraintpotentail
265 target_include_directories(libgromacs PUBLIC
266 $<INSTALL_INTERFACE:include>
269 if(SIMD_AVX_512_CXX_SUPPORTED AND NOT ("${GMX_SIMD_ACTIVE}" STREQUAL "AVX_512_KNL"))
270 # Since we might be overriding -march=core-avx2, add a flag so we don't warn for this specific file.
271 # On KNL this can cause illegal instruction because the compiler might use non KNL AVX instructions
272 # with the SIMD_AVX_512_CXX_FLAGS flags.
273 set_source_files_properties(hardware/identifyavx512fmaunits.cpp PROPERTIES COMPILE_FLAGS "${SIMD_AVX_512_CXX_FLAGS} ${CXX_NO_UNUSED_OPTION_WARNING_FLAGS}")
276 gmx_setup_tng_for_libgromacs()
278 target_link_libraries(libgromacs
281 ${GMX_EXTRA_LIBRARIES}
282 ${GMX_COMMON_LIBRARIES}
283 ${FFT_LIBRARIES} ${LINEAR_ALGEBRA_LIBRARIES}
284 ${THREAD_LIB} ${GMX_SHARED_LINKER_FLAGS}
287 ${GMX_PUBLIC_LIBRARIES}
290 target_link_libraries(libgromacs PUBLIC OpenMP::OpenMP_CXX)
292 set_target_properties(libgromacs PROPERTIES
293 OUTPUT_NAME "gromacs${GMX_LIBS_SUFFIX}"
294 SOVERSION ${LIBRARY_SOVERSION_MAJOR}
295 VERSION ${LIBRARY_VERSION}
299 target_link_libraries(libgromacs PRIVATE lmfit)
301 # Fix everything found by the latest version of clang that we use in
302 # Jenkins testing. This should be updated when we update the latest
303 # tested version of clang.
304 if (CMAKE_CXX_COMPILER_ID MATCHES "Clang" AND CMAKE_CXX_COMPILER_VERSION MATCHES "^7\.0")
305 target_compile_options(libgromacs PRIVATE $<$<COMPILE_LANGUAGE:CXX>:-Weverything ${IGNORED_CLANG_ALL_WARNINGS}>)
307 if (CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
308 target_compile_options(libgromacs PRIVATE $<$<COMPILE_LANGUAGE:CXX>:/analyze /analyze:stacksize 70000
309 #Control flow warnings are disabled because the commond line output is insufficient. There is no tool
310 #to convert the xml report to e.g. HTML and even in Visual Studio the viewer doesn't work with cmake support.
311 /wd6001 #unitialized memory
312 /wd6011 #derefencing NULL
313 /wd6053 #prior call not zero-terminate
314 /wd6054 #might not be zero-terminated
315 /wd6385 #reading invalid data
316 /wd6386 #buffer overrun
317 /wd6387 #could be '0'
318 /wd28199 #uninitialized memory
319 # For compile time constant (e.g. templates) the following warnings have flase postives
320 /wd6239 #(<non-zero> && <expr>)
321 /wd6240 #(<expr> && <non-zero>)
322 /wd6294 #Ill-defined for-loop
323 /wd6326 #comparison of constant with other constant
324 /wd28020 #expression involving paramter is not true
326 /wd6330 #incorrect type to function (warns for char (instead of unsigned) for isspace/isalpha/isdigit/..))
327 /wd6993 #OpenMP ignored
329 /wd6031 #return value ignored (important - mostly warnigns about sscanf)
330 /wd6244 #hides declaration (known issue - we ingore similar warnings for other compilers)
331 /wd6246 #hides declaration
337 set_target_properties(libgromacs PROPERTIES CXX_CLANG_TIDY
338 "${CLANG_TIDY_EXE};-warnings-as-errors=*")
341 # Only install the library in mdrun-only mode if it is actually necessary
343 if (NOT GMX_BUILD_MDRUN_ONLY OR BUILD_SHARED_LIBS)
344 install(TARGETS libgromacs
346 LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
347 RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}
348 ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
349 INCLUDES DESTINATION include
353 if (NOT GMX_BUILD_MDRUN_ONLY)
354 include(InstallLibInfo.cmake)
357 # Technically, the user could want to do this for an OpenCL build
358 # using the CUDA runtime, but currently there's no reason to want to
360 if (INSTALL_CUDART_LIB) #can be set manual by user
362 foreach(CUDA_LIB ${CUDA_LIBRARIES})
363 string(REGEX MATCH "cudart" IS_CUDART ${CUDA_LIB})
364 if(IS_CUDART) #libcuda should not be installed
365 #install also name-links (linker uses those)
366 file(GLOB CUDA_LIBS ${CUDA_LIB}*)
367 install(FILES ${CUDA_LIBS} DESTINATION
368 ${CMAKE_INSTALL_LIBDIR} COMPONENT libraries)
372 message(WARNING "INSTALL_CUDART_LIB only makes sense when configuring for CUDA support")
377 # Install the utility headers
378 file(GLOB OPENCL_INSTALLED_FILES
379 gpu_utils/vectype_ops.clh
380 gpu_utils/device_utils.clh
382 install(FILES ${OPENCL_INSTALLED_FILES}
383 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/gpu_utils
385 file(GLOB OPENCL_INSTALLED_FILES
388 install(FILES ${OPENCL_INSTALLED_FILES}
389 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/pbcutil
392 # Install the NBNXM source and headers
393 file(GLOB OPENCL_INSTALLED_FILES
396 install(FILES ${OPENCL_INSTALLED_FILES}
397 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/nbnxm
399 file(GLOB OPENCL_INSTALLED_FILES
400 nbnxm/opencl/nbnxm_ocl_kernels.cl
401 nbnxm/opencl/nbnxm_ocl_kernel.clh
402 nbnxm/opencl/nbnxm_ocl_kernel_pruneonly.clh
403 nbnxm/opencl/nbnxm_ocl_kernels.clh
404 nbnxm/opencl/nbnxm_ocl_kernels_fastgen.clh
405 nbnxm/opencl/nbnxm_ocl_kernels_fastgen_add_twincut.clh
406 nbnxm/opencl/nbnxm_ocl_kernel_utils.clh
407 nbnxm/opencl/nbnxm_ocl_consts.h
409 install(FILES ${OPENCL_INSTALLED_FILES}
410 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/nbnxm/opencl
413 # Install the PME source and headers
414 file(GLOB OPENCL_INSTALLED_FILES
418 ewald/pme_gpu_utils.clh
420 ewald/pme_gpu_types.h
422 install(FILES ${OPENCL_INSTALLED_FILES}
423 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/ewald