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 # Permit the configuration to disable compiling the many nbnxm kernels
64 # and others involved in force calculations. Currently only
65 # short-ranged and bonded kernels are disabled this way, but in future
66 # others may be appropriate. Thus the cmake option is not specific to
68 option(GMX_USE_SIMD_KERNELS "Whether to compile NBNXM and other SIMD kernels" ON)
69 mark_as_advanced(GMX_USE_SIMD_KERNELS)
71 # Add these contents first because linking their tests can take a lot
72 # of time, so we want lots of parallel work still available after
74 add_subdirectory(utility)
76 add_subdirectory(gmxlib)
77 add_subdirectory(mdlib)
78 add_subdirectory(applied_forces)
79 add_subdirectory(listed_forces)
80 add_subdirectory(nbnxm)
81 add_subdirectory(commandline)
82 add_subdirectory(domdec)
83 add_subdirectory(ewald)
85 add_subdirectory(gpu_utils)
86 add_subdirectory(hardware)
87 add_subdirectory(linearalgebra)
88 add_subdirectory(math)
89 add_subdirectory(mdrun)
90 add_subdirectory(mdrunutility)
91 add_subdirectory(mdspan)
92 add_subdirectory(mdtypes)
93 add_subdirectory(onlinehelp)
94 add_subdirectory(options)
95 add_subdirectory(pbcutil)
96 add_subdirectory(random)
97 add_subdirectory(restraint)
98 add_subdirectory(tables)
99 add_subdirectory(taskassignment)
100 add_subdirectory(timing)
101 add_subdirectory(topology)
102 add_subdirectory(trajectory)
103 add_subdirectory(swap)
104 add_subdirectory(essentialdynamics)
105 add_subdirectory(pulling)
106 add_subdirectory(awh)
107 add_subdirectory(simd)
108 add_subdirectory(imd)
109 add_subdirectory(compat)
110 add_subdirectory(mimic)
111 add_subdirectory(modularsimulator)
112 if (NOT GMX_BUILD_MDRUN_ONLY)
113 add_subdirectory(gmxana)
114 add_subdirectory(gmxpreprocess)
115 add_subdirectory(correlationfunctions)
116 add_subdirectory(statistics)
117 add_subdirectory(analysisdata)
118 add_subdirectory(coordinateio)
119 add_subdirectory(trajectoryanalysis)
120 add_subdirectory(energyanalysis)
121 add_subdirectory(tools)
124 get_property(PROPERTY_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_SOURCES)
125 list(APPEND LIBGROMACS_SOURCES ${GMXLIB_SOURCES} ${MDLIB_SOURCES} ${PROPERTY_SOURCES})
127 # This would be the standard way to include thread_mpi, but
128 # we want libgromacs to link the functions directly
130 # add_subdirectory(thread_mpi)
132 #target_link_libraries(gmx ${GMX_EXTRA_LIBRARIES} ${THREAD_MPI_LIB})
133 tmpi_get_source_list(THREAD_MPI_SOURCES ${PROJECT_SOURCE_DIR}/src/external/thread_mpi/src)
134 add_library(thread_mpi OBJECT ${THREAD_MPI_SOURCES})
135 target_compile_definitions(thread_mpi PRIVATE HAVE_CONFIG_H)
137 # Needs POSIX-isms for strdup, not just std-isms
138 target_compile_definitions(thread_mpi PRIVATE _POSIX_C_SOURCE=200809L)
140 gmx_target_compile_options(thread_mpi)
142 gmx_target_warning_suppression(thread_mpi /wd4996 HAS_NO_MSVC_UNSAFE_FUNCTION)
144 list(APPEND libgromacs_object_library_dependencies thread_mpi)
146 configure_file(version.h.cmakein version.h)
147 if(GMX_INSTALL_LEGACY_API)
149 ${CMAKE_CURRENT_BINARY_DIR}/version.h
154 DESTINATION include/gromacs)
157 # This code is here instead of utility/CMakeLists.txt, because CMake
158 # custom commands and source file properties can only be set in the directory
159 # that contains the target that uses them.
160 # TODO: Generate a header instead that can be included from baseversion.cpp.
161 # That probably simplifies things somewhat.
162 set(GENERATED_VERSION_FILE utility/baseversion-gen.cpp)
163 gmx_configure_version_file(
164 utility/baseversion-gen.cpp.cmakein ${GENERATED_VERSION_FILE}
171 list(APPEND LIBGROMACS_SOURCES ${GENERATED_VERSION_FILE})
173 # Mark some shared GPU implementation files to compile with CUDA if needed
175 get_property(LIBGROMACS_GPU_IMPL_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_GPU_IMPL_SOURCES)
176 set_source_files_properties(${LIBGROMACS_GPU_IMPL_SOURCES} PROPERTIES CUDA_SOURCE_PROPERTY_FORMAT OBJ)
179 # set up CUDA compilation with clang
181 foreach (_file ${LIBGROMACS_SOURCES})
182 get_filename_component(_ext ${_file} EXT)
183 get_source_file_property(_cuda_source_format ${_file} CUDA_SOURCE_PROPERTY_FORMAT)
184 if ("${_ext}" STREQUAL ".cu" OR _cuda_source_format)
185 gmx_compile_cuda_file_with_clang(${_file})
191 # Work around FindCUDA that prevents using target_link_libraries()
192 # with keywords otherwise...
193 set(CUDA_LIBRARIES PRIVATE ${CUDA_LIBRARIES})
194 if (NOT GMX_CLANG_CUDA)
195 gmx_cuda_add_library(libgromacs ${LIBGROMACS_SOURCES})
197 add_library(libgromacs ${LIBGROMACS_SOURCES})
199 target_link_libraries(libgromacs PRIVATE ${CUDA_CUFFT_LIBRARIES})
201 add_library(libgromacs ${LIBGROMACS_SOURCES})
204 # Add these contents first because linking their tests can take a lot
205 # of time, so we want lots of parallel work still available after
207 add_subdirectory(fileio)
208 add_subdirectory(selection)
210 # Suppress a warning about our abuse of t_inputrec
211 gmx_source_file_warning_suppression(mdtypes/inputrec.cpp -Wno-class-memaccess HAS_NO_CLASS_MEMACCESS)
213 # Handle the object libraries that contain the source file
214 # dependencies that need special handling because they are generated
216 foreach(object_library ${libgromacs_object_library_dependencies})
217 if (BUILD_SHARED_LIBS)
218 set_target_properties(${object_library} PROPERTIES POSITION_INDEPENDENT_CODE true)
220 target_include_directories(${object_library} SYSTEM BEFORE PRIVATE ${PROJECT_SOURCE_DIR}/src/external/thread_mpi/include)
222 # Add the sources from the object libraries to the main library.
223 target_sources(libgromacs PRIVATE $<TARGET_OBJECTS:${object_library}>)
225 gmx_target_compile_options(libgromacs)
226 target_compile_definitions(libgromacs PRIVATE HAVE_CONFIG_H)
227 target_include_directories(libgromacs SYSTEM BEFORE PRIVATE ${PROJECT_SOURCE_DIR}/src/external/thread_mpi/include)
230 option(GMX_EXTERNAL_CLFFT "True if an external clFFT is required to be used" FALSE)
231 mark_as_advanced(GMX_EXTERNAL_CLFFT)
233 # Default to using clFFT found on the system
234 # switch to quiet at the second run.
235 if (DEFINED clFFT_LIBRARY)
236 set (clFFT_FIND_QUIETLY TRUE)
240 if (GMX_EXTERNAL_CLFFT)
241 message(FATAL_ERROR "Did not find required external clFFT library, consider setting clFFT_ROOT_DIR")
246 "An OpenCL build was requested with Visual Studio compiler, but GROMACS
247 requires clFFT, which was not found on your system. GROMACS does bundle
248 clFFT to help with building for OpenCL, but that clFFT has not yet been
249 ported to the more recent versions of that compiler that GROMACS itself
250 requires. Thus for now, OpenCL is not available with MSVC and the internal
251 build of clFFT in GROMACS 2019. Either change compiler, try installing
252 a clFFT package, or use the latest GROMACS 2018 point release.")
255 # Fall back on the internal version
256 set (_clFFT_dir ../external/clFFT/src)
257 add_subdirectory(${_clFFT_dir} clFFT-build)
258 target_sources(libgromacs PRIVATE
259 $<TARGET_OBJECTS:clFFT>
261 target_include_directories(libgromacs SYSTEM PRIVATE ${_clFFT_dir}/include)
262 # Use the magic variable for how to link any library needed for
263 # dlopen, etc. which is -ldl where needed, and empty otherwise
264 # (e.g. Windows, BSD, Mac).
265 target_link_libraries(libgromacs PRIVATE "${CMAKE_DL_LIBS}")
267 target_link_libraries(libgromacs PRIVATE clFFT)
271 # Permit GROMACS code to include externally developed headers, such as
272 # the functionality from the nonstd project that we use for
273 # gmx::compat::optional. These are included as system headers so that
274 # no warnings are issued from them.
276 # TODO Perhaps generalize this for all headers from src/external
277 target_include_directories(libgromacs SYSTEM PRIVATE ${PROJECT_SOURCE_DIR}/src/external)
279 if(SIMD_AVX_512_CXX_SUPPORTED AND NOT ("${GMX_SIMD_ACTIVE}" STREQUAL "AVX_512_KNL"))
280 # Since we might be overriding -march=core-avx2, add a flag so we don't warn for this specific file.
281 # On KNL this can cause illegal instruction because the compiler might use non KNL AVX instructions
282 # with the SIMD_AVX_512_CXX_FLAGS flags.
283 set_source_files_properties(hardware/identifyavx512fmaunits.cpp PROPERTIES COMPILE_FLAGS "${SIMD_AVX_512_CXX_FLAGS} ${CXX_NO_UNUSED_OPTION_WARNING_FLAGS}")
286 gmx_setup_tng_for_libgromacs()
288 target_link_libraries(libgromacs
291 ${GMX_EXTRA_LIBRARIES}
292 ${GMX_COMMON_LIBRARIES}
293 ${FFT_LIBRARIES} ${LINEAR_ALGEBRA_LIBRARIES}
294 ${THREAD_LIB} ${GMX_SHARED_LINKER_FLAGS}
296 $<$<PLATFORM_ID:SunOS>:socket>
298 ${GMX_PUBLIC_LIBRARIES}
301 target_link_libraries(libgromacs PUBLIC OpenMP::OpenMP_CXX)
303 set_target_properties(libgromacs PROPERTIES
304 OUTPUT_NAME "gromacs${GMX_LIBS_SUFFIX}"
305 SOVERSION ${LIBRARY_SOVERSION_MAJOR}
306 VERSION ${LIBRARY_VERSION}
310 target_link_libraries(libgromacs PRIVATE lmfit)
312 # Make sure we fix "everything" found by more recent versions of clang.
313 if (CMAKE_CXX_COMPILER_ID MATCHES "Clang" AND CMAKE_CXX_COMPILER_VERSION VERSION_GREATER "7")
314 target_compile_options(libgromacs PRIVATE $<$<COMPILE_LANGUAGE:CXX>:-Weverything ${IGNORED_CLANG_ALL_WARNINGS}>)
316 if (CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
317 target_compile_options(libgromacs PRIVATE $<$<COMPILE_LANGUAGE:CXX>:/analyze /analyze:stacksize 70000
318 #Control flow warnings are disabled because the commond line output is insufficient. There is no tool
319 #to convert the xml report to e.g. HTML and even in Visual Studio the viewer doesn't work with cmake support.
320 /wd6001 #unitialized memory
321 /wd6011 #derefencing NULL
322 /wd6053 #prior call not zero-terminate
323 /wd6054 #might not be zero-terminated
324 /wd6385 #reading invalid data
325 /wd6386 #buffer overrun
326 /wd6387 #could be '0'
327 /wd28199 #uninitialized memory
328 # For compile time constant (e.g. templates) the following warnings have flase postives
329 /wd6239 #(<non-zero> && <expr>)
330 /wd6240 #(<expr> && <non-zero>)
331 /wd6294 #Ill-defined for-loop
332 /wd6326 #comparison of constant with other constant
333 /wd28020 #expression involving paramter is not true
335 /wd6330 #incorrect type to function (warns for char (instead of unsigned) for isspace/isalpha/isdigit/..))
336 /wd6993 #OpenMP ignored
338 /wd6031 #return value ignored (important - mostly warnigns about sscanf)
339 /wd6244 #hides declaration (known issue - we ingore similar warnings for other compilers)
340 /wd6246 #hides declaration
346 set_target_properties(libgromacs PROPERTIES CXX_CLANG_TIDY
347 "${CLANG_TIDY_EXE};-warnings-as-errors=*")
350 # clang-3.6 warns about a number of issues that are not reported by more modern compilers
351 # and we know they are not real issues. So we only check that it can compile without error
352 # but ignore all warnings.
353 if (CMAKE_CXX_COMPILER_ID MATCHES "Clang" AND CMAKE_CXX_COMPILER_VERSION MATCHES "^3\.6")
354 target_compile_options(libgromacs PRIVATE $<$<COMPILE_LANGUAGE:CXX>:-w>)
357 # Only install the library in mdrun-only mode if it is actually necessary
359 if (NOT GMX_BUILD_MDRUN_ONLY OR BUILD_SHARED_LIBS)
360 install(TARGETS libgromacs
363 DESTINATION ${CMAKE_INSTALL_LIBDIR}
366 DESTINATION ${CMAKE_INSTALL_BINDIR}
369 DESTINATION ${CMAKE_INSTALL_LIBDIR}
371 INCLUDES DESTINATION include)
372 target_compile_definitions(libgromacs PUBLIC $<INSTALL_INTERFACE:GMX_DOUBLE=${GMX_DOUBLE_VALUE}>)
373 # legacy headers use c++17 features, so consumer codes need to use that standard, too
374 if(GMX_INSTALL_LEGACY_API)
375 target_compile_features(libgromacs INTERFACE cxx_std_${CMAKE_CXX_STANDARD})
377 add_library(Gromacs::libgromacs ALIAS libgromacs)
380 if (NOT GMX_BUILD_MDRUN_ONLY)
381 include(InstallLibInfo.cmake)
384 # Technically, the user could want to do this for an OpenCL build
385 # using the CUDA runtime, but currently there's no reason to want to
387 if (INSTALL_CUDART_LIB) #can be set manual by user
389 foreach(CUDA_LIB ${CUDA_LIBRARIES})
390 string(REGEX MATCH "cudart" IS_CUDART ${CUDA_LIB})
391 if(IS_CUDART) #libcuda should not be installed
392 #install also name-links (linker uses those)
393 file(GLOB CUDA_LIBS ${CUDA_LIB}*)
394 install(FILES ${CUDA_LIBS} DESTINATION
395 ${CMAKE_INSTALL_LIBDIR} COMPONENT libraries)
399 message(WARNING "INSTALL_CUDART_LIB only makes sense when configuring for CUDA support")
404 # Install the utility headers
405 file(GLOB OPENCL_INSTALLED_FILES
406 gpu_utils/vectype_ops.clh
407 gpu_utils/device_utils.clh
409 install(FILES ${OPENCL_INSTALLED_FILES}
410 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/gpu_utils
412 file(GLOB OPENCL_INSTALLED_FILES
415 install(FILES ${OPENCL_INSTALLED_FILES}
416 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/pbcutil
419 # Install the NBNXM source and headers
420 file(GLOB OPENCL_INSTALLED_FILES
423 install(FILES ${OPENCL_INSTALLED_FILES}
424 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/nbnxm
426 file(GLOB OPENCL_INSTALLED_FILES
427 nbnxm/opencl/nbnxm_ocl_kernels.cl
428 nbnxm/opencl/nbnxm_ocl_kernel.clh
429 nbnxm/opencl/nbnxm_ocl_kernel_pruneonly.clh
430 nbnxm/opencl/nbnxm_ocl_kernels.clh
431 nbnxm/opencl/nbnxm_ocl_kernels_fastgen.clh
432 nbnxm/opencl/nbnxm_ocl_kernels_fastgen_add_twincut.clh
433 nbnxm/opencl/nbnxm_ocl_kernel_utils.clh
434 nbnxm/opencl/nbnxm_ocl_consts.h
436 install(FILES ${OPENCL_INSTALLED_FILES}
437 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/nbnxm/opencl
440 # Install the PME source and headers
441 file(GLOB OPENCL_INSTALLED_FILES
445 ewald/pme_gpu_utils.clh
447 ewald/pme_gpu_types.h
449 install(FILES ${OPENCL_INSTALLED_FILES}
450 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/ewald