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 these contents first because linking their tests can take a lot
86 # of time, so we want lots of parallel work still available after
88 add_subdirectory(utility)
90 add_subdirectory(gmxlib)
91 add_subdirectory(mdlib)
92 add_subdirectory(applied_forces)
93 add_subdirectory(listed_forces)
94 add_subdirectory(nbnxm)
95 add_subdirectory(commandline)
96 add_subdirectory(domdec)
97 add_subdirectory(ewald)
99 add_subdirectory(gpu_utils)
100 add_subdirectory(hardware)
101 add_subdirectory(linearalgebra)
102 add_subdirectory(math)
103 add_subdirectory(mdrun)
104 add_subdirectory(mdrunutility)
105 add_subdirectory(mdspan)
106 add_subdirectory(mdtypes)
107 add_subdirectory(onlinehelp)
108 add_subdirectory(options)
109 add_subdirectory(pbcutil)
110 add_subdirectory(random)
111 add_subdirectory(restraint)
112 add_subdirectory(tables)
113 add_subdirectory(taskassignment)
114 add_subdirectory(timing)
115 add_subdirectory(topology)
116 add_subdirectory(trajectory)
117 add_subdirectory(swap)
118 add_subdirectory(essentialdynamics)
119 add_subdirectory(pulling)
120 add_subdirectory(awh)
121 add_subdirectory(simd)
122 add_subdirectory(imd)
123 add_subdirectory(compat)
124 add_subdirectory(mimic)
125 if (NOT GMX_BUILD_MDRUN_ONLY)
126 add_subdirectory(gmxana)
127 add_subdirectory(gmxpreprocess)
128 add_subdirectory(correlationfunctions)
129 add_subdirectory(statistics)
130 add_subdirectory(analysisdata)
131 add_subdirectory(coordinateio)
132 add_subdirectory(trajectoryanalysis)
133 add_subdirectory(energyanalysis)
134 add_subdirectory(tools)
137 get_property(PROPERTY_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_SOURCES)
138 list(APPEND LIBGROMACS_SOURCES ${GMXLIB_SOURCES} ${MDLIB_SOURCES} ${PROPERTY_SOURCES})
140 # This would be the standard way to include thread_mpi, but
141 # we want libgromacs to link the functions directly
143 # add_subdirectory(thread_mpi)
145 #target_link_libraries(gmx ${GMX_EXTRA_LIBRARIES} ${THREAD_MPI_LIB})
146 tmpi_get_source_list(THREAD_MPI_SOURCES ${PROJECT_SOURCE_DIR}/src/external/thread_mpi/src)
147 add_library(thread_mpi OBJECT ${THREAD_MPI_SOURCES})
148 target_compile_definitions(thread_mpi PRIVATE HAVE_CONFIG_H)
149 gmx_target_compile_options(thread_mpi)
151 gmx_target_warning_suppression(thread_mpi /wd4996 HAS_NO_MSVC_UNSAFE_FUNCTION)
153 list(APPEND libgromacs_object_library_dependencies thread_mpi)
155 configure_file(version.h.cmakein version.h)
164 ${CMAKE_CURRENT_BINARY_DIR}/version.h
167 # This code is here instead of utility/CMakeLists.txt, because CMake
168 # custom commands and source file properties can only be set in the directory
169 # that contains the target that uses them.
170 # TODO: Generate a header instead that can be included from baseversion.cpp.
171 # That probably simplifies things somewhat.
172 set(GENERATED_VERSION_FILE utility/baseversion-gen.cpp)
173 gmx_configure_version_file(
174 utility/baseversion-gen.cpp.cmakein ${GENERATED_VERSION_FILE}
179 list(APPEND LIBGROMACS_SOURCES ${GENERATED_VERSION_FILE})
181 # Mark some shared GPU implementation files to compile with CUDA if needed
183 get_property(LIBGROMACS_GPU_IMPL_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_GPU_IMPL_SOURCES)
184 set_source_files_properties(${LIBGROMACS_GPU_IMPL_SOURCES} PROPERTIES CUDA_SOURCE_PROPERTY_FORMAT OBJ)
187 # set up CUDA compilation with clang
189 foreach (_file ${LIBGROMACS_SOURCES})
190 get_filename_component(_ext ${_file} EXT)
191 get_source_file_property(_cuda_source_format ${_file} CUDA_SOURCE_PROPERTY_FORMAT)
192 if ("${_ext}" STREQUAL ".cu" OR _cuda_source_format)
193 gmx_compile_cuda_file_with_clang(${_file})
199 # Work around FindCUDA that prevents using target_link_libraries()
200 # with keywords otherwise...
201 set(CUDA_LIBRARIES PRIVATE ${CUDA_LIBRARIES})
202 if (NOT GMX_CLANG_CUDA)
203 cuda_add_library(libgromacs ${LIBGROMACS_SOURCES})
205 add_library(libgromacs ${LIBGROMACS_SOURCES})
207 target_link_libraries(libgromacs PRIVATE ${CUDA_CUFFT_LIBRARIES})
209 add_library(libgromacs ${LIBGROMACS_SOURCES})
212 # Add these contents first because linking their tests can take a lot
213 # of time, so we want lots of parallel work still available after
215 if (NOT GMX_BUILD_MDRUN_ONLY)
216 add_subdirectory(selection)
218 # Add normal contents
219 add_subdirectory(fileio)
221 # Suppress a warning about our abuse of t_inputrec
222 gmx_source_file_warning_suppression(mdtypes/inputrec.cpp -Wno-class-memaccess HAS_NO_CLASS_MEMACCESS)
224 # Handle the object libraries that contain the source file
225 # dependencies that need special handling because they are generated
227 foreach(object_library ${libgromacs_object_library_dependencies})
228 if (BUILD_SHARED_LIBS)
229 set_target_properties(${object_library} PROPERTIES POSITION_INDEPENDENT_CODE true)
231 target_include_directories(${object_library} SYSTEM BEFORE PRIVATE ${PROJECT_SOURCE_DIR}/src/external/thread_mpi/include)
233 # Add the sources from the object libraries to the main library.
234 target_sources(libgromacs PRIVATE $<TARGET_OBJECTS:${object_library}>)
236 gmx_target_compile_options(libgromacs)
237 target_compile_definitions(libgromacs PRIVATE HAVE_CONFIG_H)
238 target_include_directories(libgromacs SYSTEM BEFORE PRIVATE ${PROJECT_SOURCE_DIR}/src/external/thread_mpi/include)
241 option(GMX_EXTERNAL_CLFFT "True if an external clFFT is required to be used" FALSE)
242 mark_as_advanced(GMX_EXTERNAL_CLFFT)
244 # Default to using clFFT found on the system
245 # switch to quiet at the second run.
246 if (DEFINED clFFT_LIBRARY)
247 set (clFFT_FIND_QUIETLY TRUE)
251 if (GMX_EXTERNAL_CLFFT)
252 message(FATAL_ERROR "Did not find required external clFFT library, consider setting clFFT_ROOT_DIR")
257 "An OpenCL build was requested with Visual Studio compiler, but GROMACS
258 requires clFFT, which was not found on your system. GROMACS does bundle
259 clFFT to help with building for OpenCL, but that clFFT has not yet been
260 ported to the more recent versions of that compiler that GROMACS itself
261 requires. Thus for now, OpenCL is not available with MSVC and the internal
262 build of clFFT in GROMACS 2019. Either change compiler, try installing
263 a clFFT package, or use the latest GROMACS 2018 point release.")
266 # Fall back on the internal version
267 set (_clFFT_dir ../external/clFFT/src)
268 add_subdirectory(${_clFFT_dir} clFFT-build)
269 target_sources(libgromacs PRIVATE
270 $<TARGET_OBJECTS:clFFT>
272 target_include_directories(libgromacs SYSTEM PRIVATE ${_clFFT_dir}/include)
273 # Use the magic variable for how to link any library needed for
274 # dlopen, etc. which is -ldl where needed, and empty otherwise
275 # (e.g. Windows, BSD, Mac).
276 target_link_libraries(libgromacs PRIVATE "${CMAKE_DL_LIBS}")
278 target_link_libraries(libgromacs PRIVATE clFFT)
282 # Permit GROMACS code to include externally developed headers, such as
283 # the functionality from the nonstd project that we use for
284 # gmx::compat::optional. These are included as system headers so that
285 # no warnings are issued from them.
287 # TODO Perhaps generalize this for all headers from src/external
288 target_include_directories(libgromacs SYSTEM PRIVATE ${PROJECT_SOURCE_DIR}/src/external)
290 if(SIMD_AVX_512_CXX_SUPPORTED AND NOT ("${GMX_SIMD_ACTIVE}" STREQUAL "AVX_512_KNL"))
291 # Since we might be overriding -march=core-avx2, add a flag so we don't warn for this specific file.
292 # On KNL this can cause illegal instruction because the compiler might use non KNL AVX instructions
293 # with the SIMD_AVX_512_CXX_FLAGS flags.
294 set_source_files_properties(hardware/identifyavx512fmaunits.cpp PROPERTIES COMPILE_FLAGS "${SIMD_AVX_512_CXX_FLAGS} ${CXX_NO_UNUSED_OPTION_WARNING_FLAGS}")
297 gmx_setup_tng_for_libgromacs()
299 target_link_libraries(libgromacs
302 ${GMX_EXTRA_LIBRARIES}
303 ${GMX_COMMON_LIBRARIES}
304 ${FFT_LIBRARIES} ${LINEAR_ALGEBRA_LIBRARIES}
305 ${THREAD_LIB} ${GMX_SHARED_LINKER_FLAGS}
308 ${GMX_PUBLIC_LIBRARIES}
311 target_link_libraries(libgromacs PUBLIC OpenMP::OpenMP_CXX)
313 set_target_properties(libgromacs PROPERTIES
314 OUTPUT_NAME "gromacs${GMX_LIBS_SUFFIX}"
315 SOVERSION ${LIBRARY_SOVERSION_MAJOR}
316 VERSION ${LIBRARY_VERSION}
320 target_link_libraries(libgromacs PRIVATE lmfit)
322 # Fix everything found by the latest version of clang that we use in
323 # Jenkins testing. This should be updated when we update the latest
324 # tested version of clang.
325 if (CMAKE_CXX_COMPILER_ID MATCHES "Clang" AND CMAKE_CXX_COMPILER_VERSION MATCHES "^7\.0")
326 target_compile_options(libgromacs PRIVATE $<$<COMPILE_LANGUAGE:CXX>:-Weverything ${IGNORED_CLANG_ALL_WARNINGS}>)
328 if (CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
329 target_compile_options(libgromacs PRIVATE $<$<COMPILE_LANGUAGE:CXX>:/analyze /analyze:stacksize 70000
330 #Control flow warnings are disabled because the commond line output is insufficient. There is no tool
331 #to convert the xml report to e.g. HTML and even in Visual Studio the viewer doesn't work with cmake support.
332 /wd6001 #unitialized memory
333 /wd6011 #derefencing NULL
334 /wd6053 #prior call not zero-terminate
335 /wd6054 #might not be zero-terminated
336 /wd6385 #reading invalid data
337 /wd6386 #buffer overrun
338 /wd6387 #could be '0'
339 /wd28199 #uninitialized memory
340 # For compile time constant (e.g. templates) the following warnings have flase postives
341 /wd6239 #(<non-zero> && <expr>)
342 /wd6240 #(<expr> && <non-zero>)
343 /wd6294 #Ill-defined for-loop
344 /wd6326 #comparison of constant with other constant
345 /wd28020 #expression involving paramter is not true
347 /wd6330 #incorrect type to function (warns for char (instead of unsigned) for isspace/isalpha/isdigit/..))
348 /wd6993 #OpenMP ignored
350 /wd6031 #return value ignored (important - mostly warnigns about sscanf)
351 /wd6244 #hides declaration (known issue - we ingore similar warnings for other compilers)
352 /wd6246 #hides declaration
358 set_target_properties(libgromacs PROPERTIES CXX_CLANG_TIDY
359 "${CLANG_TIDY_EXE};-warnings-as-errors=*")
362 gmx_write_installed_header_list()
364 # Only install the library in mdrun-only mode if it is actually necessary
366 if (NOT GMX_BUILD_MDRUN_ONLY OR BUILD_SHARED_LIBS)
367 install(TARGETS libgromacs
369 LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
370 RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}
371 ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
375 if (NOT GMX_BUILD_MDRUN_ONLY)
376 include(InstallLibInfo.cmake)
379 # Technically, the user could want to do this for an OpenCL build
380 # using the CUDA runtime, but currently there's no reason to want to
382 if (INSTALL_CUDART_LIB) #can be set manual by user
384 foreach(CUDA_LIB ${CUDA_LIBRARIES})
385 string(REGEX MATCH "cudart" IS_CUDART ${CUDA_LIB})
386 if(IS_CUDART) #libcuda should not be installed
387 #install also name-links (linker uses those)
388 file(GLOB CUDA_LIBS ${CUDA_LIB}*)
389 install(FILES ${CUDA_LIBS} DESTINATION
390 ${CMAKE_INSTALL_LIBDIR} COMPONENT libraries)
394 message(WARNING "INSTALL_CUDART_LIB only makes sense when configuring for CUDA support")
399 # Install the utility headers
400 file(GLOB OPENCL_INSTALLED_FILES
401 gpu_utils/vectype_ops.clh
402 gpu_utils/device_utils.clh
404 install(FILES ${OPENCL_INSTALLED_FILES}
405 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/gpu_utils
407 file(GLOB OPENCL_INSTALLED_FILES
410 install(FILES ${OPENCL_INSTALLED_FILES}
411 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/pbcutil
414 # Install the NBNXM source and headers
415 file(GLOB OPENCL_INSTALLED_FILES
418 install(FILES ${OPENCL_INSTALLED_FILES}
419 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/nbnxm
421 file(GLOB OPENCL_INSTALLED_FILES
422 nbnxm/opencl/nbnxm_ocl_kernels.cl
423 nbnxm/opencl/nbnxm_ocl_kernel.clh
424 nbnxm/opencl/nbnxm_ocl_kernel_pruneonly.clh
425 nbnxm/opencl/nbnxm_ocl_kernels.clh
426 nbnxm/opencl/nbnxm_ocl_kernels_fastgen.clh
427 nbnxm/opencl/nbnxm_ocl_kernels_fastgen_add_twincut.clh
428 nbnxm/opencl/nbnxm_ocl_kernel_utils.clh
429 nbnxm/opencl/nbnxm_ocl_consts.h
431 install(FILES ${OPENCL_INSTALLED_FILES}
432 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/nbnxm/opencl
435 # Install the PME source and headers
436 file(GLOB OPENCL_INSTALLED_FILES
440 ewald/pme_gpu_utils.clh
442 ewald/pme_gpu_types.h
444 install(FILES ${OPENCL_INSTALLED_FILES}
445 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/ewald