2 # This file is part of the GROMACS molecular simulation package.
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34 # the research papers on the package. Check out http://www.gromacs.org.
36 set(LIBGROMACS_SOURCES)
39 include(gmxClangCudaUtils)
42 set_property(GLOBAL PROPERTY GMX_LIBGROMACS_SOURCES)
43 set_property(GLOBAL PROPERTY GMX_LIBGROMACS_GPU_IMPL_SOURCES)
44 set_property(GLOBAL PROPERTY GMX_INSTALLED_HEADERS)
45 set_property(GLOBAL PROPERTY GMX_AVX_512_SOURCE)
47 set(libgromacs_object_library_dependencies "")
48 function (_gmx_add_files_to_property PROPERTY)
49 foreach (_file ${ARGN})
50 if (IS_ABSOLUTE "${_file}")
51 set_property(GLOBAL APPEND PROPERTY ${PROPERTY} ${_file})
53 set_property(GLOBAL APPEND PROPERTY ${PROPERTY}
54 ${CMAKE_CURRENT_LIST_DIR}/${_file})
59 function (gmx_add_libgromacs_sources)
60 _gmx_add_files_to_property(GMX_LIBGROMACS_SOURCES ${ARGN})
63 # TODO Reconsider this, as the CUDA driver API is probably a simpler
64 # approach, at least for the build system. See Issue #2530
65 function (gmx_compile_cpp_as_cuda)
66 _gmx_add_files_to_property(GMX_LIBGROMACS_GPU_IMPL_SOURCES ${ARGN})
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
72 add_subdirectory(utility)
74 add_subdirectory(gmxlib)
75 add_subdirectory(mdlib)
76 add_subdirectory(applied_forces)
77 add_subdirectory(listed_forces)
78 add_subdirectory(nbnxm)
79 add_subdirectory(commandline)
80 add_subdirectory(domdec)
81 add_subdirectory(ewald)
83 add_subdirectory(gpu_utils)
84 add_subdirectory(hardware)
85 add_subdirectory(linearalgebra)
86 add_subdirectory(math)
87 add_subdirectory(mdrun)
88 add_subdirectory(mdrunutility)
89 add_subdirectory(mdspan)
90 add_subdirectory(mdtypes)
91 add_subdirectory(onlinehelp)
92 add_subdirectory(options)
93 add_subdirectory(pbcutil)
94 add_subdirectory(random)
95 add_subdirectory(restraint)
96 add_subdirectory(tables)
97 add_subdirectory(taskassignment)
98 add_subdirectory(timing)
99 add_subdirectory(topology)
100 add_subdirectory(trajectory)
101 add_subdirectory(swap)
102 add_subdirectory(essentialdynamics)
103 add_subdirectory(pulling)
104 add_subdirectory(awh)
105 add_subdirectory(simd)
106 add_subdirectory(imd)
107 add_subdirectory(compat)
108 add_subdirectory(mimic)
109 add_subdirectory(modularsimulator)
110 if (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)
122 get_property(PROPERTY_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_SOURCES)
123 list(APPEND LIBGROMACS_SOURCES ${GMXLIB_SOURCES} ${MDLIB_SOURCES} ${PROPERTY_SOURCES})
125 # This would be the standard way to include thread_mpi, but
126 # we want libgromacs to link the functions directly
128 # add_subdirectory(thread_mpi)
130 #target_link_libraries(gmx ${GMX_EXTRA_LIBRARIES} ${THREAD_MPI_LIB})
131 tmpi_get_source_list(THREAD_MPI_SOURCES ${PROJECT_SOURCE_DIR}/src/external/thread_mpi/src)
132 add_library(thread_mpi OBJECT ${THREAD_MPI_SOURCES})
133 target_compile_definitions(thread_mpi PRIVATE HAVE_CONFIG_H)
134 gmx_target_compile_options(thread_mpi)
136 gmx_target_warning_suppression(thread_mpi /wd4996 HAS_NO_MSVC_UNSAFE_FUNCTION)
138 list(APPEND libgromacs_object_library_dependencies thread_mpi)
140 configure_file(version.h.cmakein version.h)
141 if(GMX_INSTALL_LEGACY_API)
143 ${CMAKE_CURRENT_BINARY_DIR}/version.h
144 DESTINATION include/gromacs)
147 # This code is here instead of utility/CMakeLists.txt, because CMake
148 # custom commands and source file properties can only be set in the directory
149 # that contains the target that uses them.
150 # TODO: Generate a header instead that can be included from baseversion.cpp.
151 # That probably simplifies things somewhat.
152 set(GENERATED_VERSION_FILE utility/baseversion-gen.cpp)
153 gmx_configure_version_file(
154 utility/baseversion-gen.cpp.cmakein ${GENERATED_VERSION_FILE}
161 list(APPEND LIBGROMACS_SOURCES ${GENERATED_VERSION_FILE})
163 # Mark some shared GPU implementation files to compile with CUDA if needed
165 get_property(LIBGROMACS_GPU_IMPL_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_GPU_IMPL_SOURCES)
166 set_source_files_properties(${LIBGROMACS_GPU_IMPL_SOURCES} PROPERTIES CUDA_SOURCE_PROPERTY_FORMAT OBJ)
169 # set up CUDA compilation with clang
171 foreach (_file ${LIBGROMACS_SOURCES})
172 get_filename_component(_ext ${_file} EXT)
173 get_source_file_property(_cuda_source_format ${_file} CUDA_SOURCE_PROPERTY_FORMAT)
174 if ("${_ext}" STREQUAL ".cu" OR _cuda_source_format)
175 gmx_compile_cuda_file_with_clang(${_file})
181 # Work around FindCUDA that prevents using target_link_libraries()
182 # with keywords otherwise...
183 set(CUDA_LIBRARIES PRIVATE ${CUDA_LIBRARIES})
184 if (NOT GMX_CLANG_CUDA)
185 gmx_cuda_add_library(libgromacs ${LIBGROMACS_SOURCES})
187 add_library(libgromacs ${LIBGROMACS_SOURCES})
189 target_link_libraries(libgromacs PRIVATE ${CUDA_CUFFT_LIBRARIES})
191 add_library(libgromacs ${LIBGROMACS_SOURCES})
194 # Add these contents first because linking their tests can take a lot
195 # of time, so we want lots of parallel work still available after
197 add_subdirectory(fileio)
198 add_subdirectory(selection)
200 # Suppress a warning about our abuse of t_inputrec
201 gmx_source_file_warning_suppression(mdtypes/inputrec.cpp -Wno-class-memaccess HAS_NO_CLASS_MEMACCESS)
203 # Handle the object libraries that contain the source file
204 # dependencies that need special handling because they are generated
206 foreach(object_library ${libgromacs_object_library_dependencies})
207 if (BUILD_SHARED_LIBS)
208 set_target_properties(${object_library} PROPERTIES POSITION_INDEPENDENT_CODE true)
210 target_include_directories(${object_library} SYSTEM BEFORE PRIVATE ${PROJECT_SOURCE_DIR}/src/external/thread_mpi/include)
212 # Add the sources from the object libraries to the main library.
213 target_sources(libgromacs PRIVATE $<TARGET_OBJECTS:${object_library}>)
215 gmx_target_compile_options(libgromacs)
216 target_compile_definitions(libgromacs PRIVATE HAVE_CONFIG_H)
217 target_include_directories(libgromacs SYSTEM BEFORE PRIVATE ${PROJECT_SOURCE_DIR}/src/external/thread_mpi/include)
220 option(GMX_EXTERNAL_CLFFT "True if an external clFFT is required to be used" FALSE)
221 mark_as_advanced(GMX_EXTERNAL_CLFFT)
223 # Default to using clFFT found on the system
224 # switch to quiet at the second run.
225 if (DEFINED clFFT_LIBRARY)
226 set (clFFT_FIND_QUIETLY TRUE)
230 if (GMX_EXTERNAL_CLFFT)
231 message(FATAL_ERROR "Did not find required external clFFT library, consider setting clFFT_ROOT_DIR")
236 "An OpenCL build was requested with Visual Studio compiler, but GROMACS
237 requires clFFT, which was not found on your system. GROMACS does bundle
238 clFFT to help with building for OpenCL, but that clFFT has not yet been
239 ported to the more recent versions of that compiler that GROMACS itself
240 requires. Thus for now, OpenCL is not available with MSVC and the internal
241 build of clFFT in GROMACS 2019. Either change compiler, try installing
242 a clFFT package, or use the latest GROMACS 2018 point release.")
245 # Fall back on the internal version
246 set (_clFFT_dir ../external/clFFT/src)
247 add_subdirectory(${_clFFT_dir} clFFT-build)
248 target_sources(libgromacs PRIVATE
249 $<TARGET_OBJECTS:clFFT>
251 target_include_directories(libgromacs SYSTEM PRIVATE ${_clFFT_dir}/include)
252 # Use the magic variable for how to link any library needed for
253 # dlopen, etc. which is -ldl where needed, and empty otherwise
254 # (e.g. Windows, BSD, Mac).
255 target_link_libraries(libgromacs PRIVATE "${CMAKE_DL_LIBS}")
257 target_link_libraries(libgromacs PRIVATE clFFT)
261 # Permit GROMACS code to include externally developed headers, such as
262 # the functionality from the nonstd project that we use for
263 # gmx::compat::optional. These are included as system headers so that
264 # no warnings are issued from them.
266 # TODO Perhaps generalize this for all headers from src/external
267 target_include_directories(libgromacs SYSTEM PRIVATE ${PROJECT_SOURCE_DIR}/src/external)
269 # Temporary fix to allow external access to restraintpotentail
270 target_include_directories(libgromacs PUBLIC
271 $<INSTALL_INTERFACE:include>
274 # Permit the configuration to disable compiling the many nbnxm kernels
275 # and others involved in force calculations. Currently only
276 # short-ranged and bonded kernels are disabled this way, but in future
277 # others may be appropriate. Thus the cmake option is not specific to
279 option(GMX_USE_SIMD_KERNELS "Whether to compile NBNXM and other SIMD kernels" ON)
280 mark_as_advanced(GMX_USE_SIMD_KERNELS)
282 if(SIMD_AVX_512_CXX_SUPPORTED AND NOT ("${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}
299 $<$<PLATFORM_ID:SunOS>:socket>
301 ${GMX_PUBLIC_LIBRARIES}
304 target_link_libraries(libgromacs PUBLIC OpenMP::OpenMP_CXX)
306 set_target_properties(libgromacs PROPERTIES
307 OUTPUT_NAME "gromacs${GMX_LIBS_SUFFIX}"
308 SOVERSION ${LIBRARY_SOVERSION_MAJOR}
309 VERSION ${LIBRARY_VERSION}
313 target_link_libraries(libgromacs PRIVATE lmfit)
315 # Make sure we fix "everything" found by more recent versions of clang.
316 if (CMAKE_CXX_COMPILER_ID MATCHES "Clang" AND CMAKE_CXX_COMPILER_VERSION VERSION_GREATER "7")
317 target_compile_options(libgromacs PRIVATE $<$<COMPILE_LANGUAGE:CXX>:-Weverything ${IGNORED_CLANG_ALL_WARNINGS}>)
319 if (CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
320 target_compile_options(libgromacs PRIVATE $<$<COMPILE_LANGUAGE:CXX>:/analyze /analyze:stacksize 70000
321 #Control flow warnings are disabled because the commond line output is insufficient. There is no tool
322 #to convert the xml report to e.g. HTML and even in Visual Studio the viewer doesn't work with cmake support.
323 /wd6001 #unitialized memory
324 /wd6011 #derefencing NULL
325 /wd6053 #prior call not zero-terminate
326 /wd6054 #might not be zero-terminated
327 /wd6385 #reading invalid data
328 /wd6386 #buffer overrun
329 /wd6387 #could be '0'
330 /wd28199 #uninitialized memory
331 # For compile time constant (e.g. templates) the following warnings have flase postives
332 /wd6239 #(<non-zero> && <expr>)
333 /wd6240 #(<expr> && <non-zero>)
334 /wd6294 #Ill-defined for-loop
335 /wd6326 #comparison of constant with other constant
336 /wd28020 #expression involving paramter is not true
338 /wd6330 #incorrect type to function (warns for char (instead of unsigned) for isspace/isalpha/isdigit/..))
339 /wd6993 #OpenMP ignored
341 /wd6031 #return value ignored (important - mostly warnigns about sscanf)
342 /wd6244 #hides declaration (known issue - we ingore similar warnings for other compilers)
343 /wd6246 #hides declaration
349 set_target_properties(libgromacs PROPERTIES CXX_CLANG_TIDY
350 "${CLANG_TIDY_EXE};-warnings-as-errors=*")
353 # Only install the library in mdrun-only mode if it is actually necessary
355 if (NOT GMX_BUILD_MDRUN_ONLY OR BUILD_SHARED_LIBS)
356 install(TARGETS libgromacs
359 LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
360 RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}
361 ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
362 INCLUDES DESTINATION include)
363 target_compile_definitions(libgromacs PUBLIC $<INSTALL_INTERFACE:GMX_DOUBLE=${GMX_DOUBLE_VALUE}>)
364 add_library(Gromacs::libgromacs ALIAS libgromacs)
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