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,
6 # and including many others, as listed in the AUTHORS file in the
7 # top-level source directory and at http://www.gromacs.org.
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17 # Lesser General Public License for more details.
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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 add_library(libgromacs_external OBJECT "")
47 if(CMAKE_COMPILER_IS_GNUCXX)
48 # Keep quiet about e.g. linearalgebra module
49 target_compile_options(libgromacs_external PRIVATE ${CXXFLAGS_NO_STRINGOP_TRUNCATION})
52 add_library(libgromacs_generated OBJECT "")
53 if (BUILD_SHARED_LIBS)
54 set_target_properties(libgromacs_external PROPERTIES POSITION_INDEPENDENT_CODE true)
55 set_target_properties(libgromacs_generated PROPERTIES POSITION_INDEPENDENT_CODE true)
58 function (_gmx_add_files_to_property PROPERTY)
59 foreach (_file ${ARGN})
60 if (IS_ABSOLUTE "${_file}")
61 set_property(GLOBAL APPEND PROPERTY ${PROPERTY} ${_file})
63 set_property(GLOBAL APPEND PROPERTY ${PROPERTY}
64 ${CMAKE_CURRENT_LIST_DIR}/${_file})
69 function (gmx_add_libgromacs_sources)
70 _gmx_add_files_to_property(GMX_LIBGROMACS_SOURCES ${ARGN})
73 # TODO Reconsider this, as the CUDA driver API is probably a simpler
74 # approach, at least for the build system. See Redmine #2530
75 function (gmx_compile_cpp_as_cuda)
76 _gmx_add_files_to_property(GMX_LIBGROMACS_GPU_IMPL_SOURCES ${ARGN})
79 function (gmx_install_headers)
80 if (NOT GMX_BUILD_MDRUN_ONLY)
81 file(RELATIVE_PATH _dest ${PROJECT_SOURCE_DIR}/src ${CMAKE_CURRENT_LIST_DIR})
83 DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/${_dest}"
84 COMPONENT development)
86 _gmx_add_files_to_property(GMX_INSTALLED_HEADERS ${ARGN})
89 function (gmx_write_installed_header_list)
90 get_property(_list GLOBAL PROPERTY GMX_INSTALLED_HEADERS)
91 string(REPLACE ";" "\n" _list "${_list}")
92 # TODO: Make this only update the file timestamp if the contents actually change.
93 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/installed-headers.txt "${_list}")
96 add_subdirectory(gmxlib)
97 add_subdirectory(mdlib)
98 add_subdirectory(applied_forces)
99 add_subdirectory(listed_forces)
100 add_subdirectory(nbnxm)
101 add_subdirectory(commandline)
102 add_subdirectory(domdec)
103 add_subdirectory(ewald)
104 add_subdirectory(fft)
105 add_subdirectory(gpu_utils)
106 add_subdirectory(hardware)
107 add_subdirectory(linearalgebra)
108 add_subdirectory(math)
109 add_subdirectory(mdrun)
110 add_subdirectory(mdrunutility)
111 add_subdirectory(mdspan)
112 add_subdirectory(mdtypes)
113 add_subdirectory(onlinehelp)
114 add_subdirectory(options)
115 add_subdirectory(pbcutil)
116 add_subdirectory(random)
117 add_subdirectory(restraint)
118 add_subdirectory(tables)
119 add_subdirectory(taskassignment)
120 add_subdirectory(timing)
121 add_subdirectory(topology)
122 add_subdirectory(trajectory)
123 add_subdirectory(utility)
124 add_subdirectory(fileio)
125 add_subdirectory(swap)
126 add_subdirectory(essentialdynamics)
127 add_subdirectory(pulling)
128 add_subdirectory(awh)
129 add_subdirectory(simd)
130 add_subdirectory(imd)
131 add_subdirectory(compat)
132 add_subdirectory(mimic)
133 if (NOT GMX_BUILD_MDRUN_ONLY)
134 add_subdirectory(gmxana)
135 add_subdirectory(gmxpreprocess)
136 add_subdirectory(correlationfunctions)
137 add_subdirectory(statistics)
138 add_subdirectory(analysisdata)
139 add_subdirectory(coordinateio)
140 add_subdirectory(selection)
141 add_subdirectory(trajectoryanalysis)
142 add_subdirectory(energyanalysis)
143 add_subdirectory(tools)
146 get_property(PROPERTY_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_SOURCES)
147 list(APPEND LIBGROMACS_SOURCES ${GMXLIB_SOURCES} ${MDLIB_SOURCES} ${PROPERTY_SOURCES})
149 # This would be the standard way to include thread_mpi, but
150 # we want libgromacs to link the functions directly
152 # add_subdirectory(thread_mpi)
154 #target_link_libraries(gmx ${GMX_EXTRA_LIBRARIES} ${THREAD_MPI_LIB})
156 tmpi_get_source_list(THREAD_MPI_SOURCES ${CMAKE_SOURCE_DIR}/src/external/thread_mpi/src)
157 target_sources(libgromacs_external PRIVATE ${THREAD_MPI_SOURCES})
159 configure_file(version.h.cmakein version.h)
168 ${CMAKE_CURRENT_BINARY_DIR}/version.h
171 # This code is here instead of utility/CMakeLists.txt, because CMake
172 # custom commands and source file properties can only be set in the directory
173 # that contains the target that uses them.
174 # TODO: Generate a header instead that can be included from baseversion.c.
175 # That probably simplifies things somewhat.
176 set(GENERATED_VERSION_FILE utility/baseversion-gen.cpp)
177 gmx_configure_version_file(
178 utility/baseversion-gen.cpp.cmakein ${GENERATED_VERSION_FILE}
183 list(APPEND LIBGROMACS_SOURCES ${GENERATED_VERSION_FILE}
184 $<TARGET_OBJECTS:libgromacs_external>
185 $<TARGET_OBJECTS:libgromacs_generated>)
187 # Mark some shared GPU implementation files to compile with CUDA if needed
189 get_property(LIBGROMACS_GPU_IMPL_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_GPU_IMPL_SOURCES)
190 set_source_files_properties(${LIBGROMACS_GPU_IMPL_SOURCES} PROPERTIES CUDA_SOURCE_PROPERTY_FORMAT OBJ)
193 # set up CUDA compilation with clang
195 foreach (_file ${LIBGROMACS_SOURCES})
196 get_filename_component(_ext ${_file} EXT)
197 get_source_file_property(_cuda_source_format ${_file} CUDA_SOURCE_PROPERTY_FORMAT)
198 if ("${_ext}" STREQUAL ".cu" OR _cuda_source_format)
199 gmx_compile_cuda_file_with_clang(${_file})
205 # Work around FindCUDA that prevents using target_link_libraries()
206 # with keywords otherwise...
207 set(CUDA_LIBRARIES PRIVATE ${CUDA_LIBRARIES})
208 if (NOT GMX_CLANG_CUDA)
209 cuda_add_library(libgromacs ${LIBGROMACS_SOURCES})
211 add_library(libgromacs ${LIBGROMACS_SOURCES})
213 target_link_libraries(libgromacs PRIVATE ${CUDA_CUFFT_LIBRARIES})
215 add_library(libgromacs ${LIBGROMACS_SOURCES})
219 option(GMX_EXTERNAL_CLFFT "True if an external clFFT is required to be used" FALSE)
220 mark_as_advanced(GMX_EXTERNAL_CLFFT)
222 # Default to using clFFT found on the system
223 # switch to quiet at the second run.
224 if (DEFINED clFFT_LIBRARY)
225 set (clFFT_FIND_QUIETLY TRUE)
229 if (GMX_EXTERNAL_CLFFT)
230 message(FATAL_ERROR "Did not find required external clFFT library, consider setting clFFT_ROOT_DIR")
235 "An OpenCL build was requested with Visual Studio compiler, but GROMACS
236 requires clFFT, which was not found on your system. GROMACS does bundle
237 clFFT to help with building for OpenCL, but that clFFT has not yet been
238 ported to the more recent versions of that compiler that GROMACS itself
239 requires. Thus for now, OpenCL is not available with MSVC and the internal
240 build of clFFT in GROMACS 2019. Either change compiler, try installing
241 a clFFT package, or use the latest GROMACS 2018 point release.")
244 # Fall back on the internal version
245 set (_clFFT_dir ../external/clFFT/src)
246 add_subdirectory(${_clFFT_dir} clFFT-build)
247 target_sources(libgromacs PRIVATE
248 $<TARGET_OBJECTS:clFFT>
250 target_include_directories(libgromacs SYSTEM PRIVATE ${_clFFT_dir}/include)
251 # Use the magic variable for how to link any library needed for
252 # dlopen, etc. which is -ldl where needed, and empty otherwise
253 # (e.g. Windows, BSD, Mac).
254 target_link_libraries(libgromacs PRIVATE "${CMAKE_DL_LIBS}")
256 target_link_libraries(libgromacs PRIVATE clFFT)
260 # Permit GROMACS code to include externally developed headers, such as
261 # the functionality from the nonstd project that we use for
262 # gmx::compat::optional. These are included as system headers so that
263 # no warnings are issued from them.
265 # TODO Perhaps generalize this for all headers from src/external
266 target_include_directories(libgromacs SYSTEM PRIVATE ${PROJECT_SOURCE_DIR}/src/external)
268 # Recent versions of gcc and clang give warnings on scanner.cpp, which
269 # is a generated source file. These are awkward to suppress inline, so
270 # we do it in the compilation command (after testing that the compiler
271 # supports the suppressions). Same issue exists for nonbonded kernels
272 # so we supress them for all generated files.
273 include(CheckCXXCompilerFlag)
274 check_cxx_compiler_flag("-Wno-unused -Wno-unused-parameter" HAS_NO_UNUSED)
275 check_cxx_compiler_flag(-Wno-missing-declarations HAS_NO_MISSING_DECL)
276 check_cxx_compiler_flag(-Wno-missing-prototypes HAS_NO_MISSING_PROTO)
277 check_cxx_compiler_flag(/wd4101 HAS_NO_MSVC_UNUSED)
279 check_cxx_compiler_flag(-wd1419 HAS_DECL_IN_SOURCE)
282 target_compile_options(libgromacs_generated PRIVATE "-Wno-unused;-Wno-unused-parameter")
284 if (HAS_NO_MISSING_DECL)
285 target_compile_options(libgromacs_generated PRIVATE "-Wno-missing-declarations")
287 # TODO The group scheme kernels don't use proper function prototype
288 # declarations, and clang warns about such use, which we suppress
289 # rather than fix. We would prefer to use no suppressions. However
290 # other compilers do not support such a warning suppression for C++
291 # source files, and issue warnings about that. Remove the use of
292 # -Wno-missing-prototypes here and above when the group scheme is
294 if (HAS_NO_MISSING_PROTO AND "${CMAKE_CXX_COMPILER_ID}" MATCHES "Clang")
295 target_compile_options(libgromacs_generated PRIVATE "-Wno-missing-prototypes")
297 if (HAS_NO_MSVC_UNUSED)
298 target_compile_options(libgromacs_generated PRIVATE "/wd4101")
300 if (HAS_DECL_IN_SOURCE)
301 target_compile_options(libgromacs_generated PRIVATE "-wd1419")
304 if(SIMD_AVX_512_CXX_SUPPORTED AND NOT ("${GMX_SIMD_ACTIVE}" STREQUAL "AVX_512_KNL"))
305 # Since we might be overriding -march=core-avx2, add a flag so we don't warn for this specific file.
306 # On KNL this can cause illegal instruction because the compiler might use non KNL AVX instructions
307 # with the SIMD_AVX_512_CXX_FLAGS flags.
308 set_source_files_properties(hardware/identifyavx512fmaunits.cpp PROPERTIES COMPILE_FLAGS "${SIMD_AVX_512_CXX_FLAGS} ${CXX_NO_UNUSED_OPTION_WARNING_FLAGS}")
311 gmx_setup_tng_for_libgromacs()
313 target_link_libraries(libgromacs
316 ${GMX_EXTRA_LIBRARIES}
317 ${GMX_COMMON_LIBRARIES}
318 ${FFT_LIBRARIES} ${LINEAR_ALGEBRA_LIBRARIES}
319 ${THREAD_LIB} ${GMX_SHARED_LINKER_FLAGS}
322 ${GMX_PUBLIC_LIBRARIES}
325 target_link_libraries(libgromacs PUBLIC OpenMP::OpenMP_CXX)
327 set_target_properties(libgromacs PROPERTIES
328 OUTPUT_NAME "gromacs${GMX_LIBS_SUFFIX}"
329 SOVERSION ${LIBRARY_SOVERSION_MAJOR}
330 VERSION ${LIBRARY_VERSION}
334 target_link_libraries(libgromacs PRIVATE lmfit)
336 # Fix everything found by the latest version of clang that we use in
337 # Jenkins testing. This should be updated when we update the latest
338 # tested version of clang.
339 if (CMAKE_CXX_COMPILER_ID MATCHES "Clang" AND CMAKE_CXX_COMPILER_VERSION MATCHES "^7\.0")
340 target_compile_options(libgromacs PRIVATE $<$<COMPILE_LANGUAGE:CXX>:-Weverything ${IGNORED_CLANG_ALL_WARNINGS}>)
342 if (CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
343 target_compile_options(libgromacs PRIVATE $<$<COMPILE_LANGUAGE:CXX>:/analyze /analyze:stacksize 70000
344 #Control flow warnings are disabled because the commond line output is insufficient. There is no tool
345 #to convert the xml report to e.g. HTML and even in Visual Studio the viewer doesn't work with cmake support.
346 /wd6001 #unitialized memory
347 /wd6011 #derefencing NULL
348 /wd6053 #prior call not zero-terminate
349 /wd6054 #might not be zero-terminated
350 /wd6385 #reading invalid data
351 /wd6386 #buffer overrun
352 /wd6387 #could be '0'
353 /wd28199 #uninitialized memory
354 # For compile time constant (e.g. templates) the following warnings have flase postives
355 /wd6239 #(<non-zero> && <expr>)
356 /wd6240 #(<expr> && <non-zero>)
357 /wd6294 #Ill-defined for-loop
358 /wd6326 #comparison of constant with other constant
359 /wd28020 #expression involving paramter is not true
361 /wd6330 #incorrect type to function (warns for char (instead of unsigned) for isspace/isalpha/isdigit/..))
362 /wd6993 #OpenMP ignored
364 /wd6031 #return value ignored (important - mostly warnigns about sscanf)
365 /wd6244 #hides declaration (known issue - we ingore similar warnings for other compilers)
366 /wd6246 #hides declaration
372 set_target_properties(libgromacs PROPERTIES CXX_CLANG_TIDY
373 "${CLANG_TIDY_EXE};-warnings-as-errors=*")
376 gmx_write_installed_header_list()
378 # Only install the library in mdrun-only mode if it is actually necessary
380 if (NOT GMX_BUILD_MDRUN_ONLY OR BUILD_SHARED_LIBS)
381 install(TARGETS libgromacs
383 LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
384 RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}
385 ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
389 if (NOT GMX_BUILD_MDRUN_ONLY)
390 include(InstallLibInfo.cmake)
393 # Technically, the user could want to do this for an OpenCL build
394 # using the CUDA runtime, but currently there's no reason to want to
396 if (INSTALL_CUDART_LIB) #can be set manual by user
398 foreach(CUDA_LIB ${CUDA_LIBRARIES})
399 string(REGEX MATCH "cudart" IS_CUDART ${CUDA_LIB})
400 if(IS_CUDART) #libcuda should not be installed
401 #install also name-links (linker uses those)
402 file(GLOB CUDA_LIBS ${CUDA_LIB}*)
403 install(FILES ${CUDA_LIBS} DESTINATION
404 ${CMAKE_INSTALL_LIBDIR} COMPONENT libraries)
408 message(WARNING "INSTALL_CUDART_LIB only makes sense when configuring for CUDA support")
413 # Install the utility headers
414 file(GLOB OPENCL_INSTALLED_FILES
415 gpu_utils/vectype_ops.clh
416 gpu_utils/device_utils.clh
418 install(FILES ${OPENCL_INSTALLED_FILES}
419 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/gpu_utils
421 file(GLOB OPENCL_INSTALLED_FILES
424 install(FILES ${OPENCL_INSTALLED_FILES}
425 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/pbcutil
428 # Install the NBNXM source and headers
429 file(GLOB OPENCL_INSTALLED_FILES
432 install(FILES ${OPENCL_INSTALLED_FILES}
433 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/nbnxm
435 file(GLOB OPENCL_INSTALLED_FILES
436 nbnxm/opencl/nbnxm_ocl_kernels.cl
437 nbnxm/opencl/nbnxm_ocl_kernel.clh
438 nbnxm/opencl/nbnxm_ocl_kernel_pruneonly.clh
439 nbnxm/opencl/nbnxm_ocl_kernels.clh
440 nbnxm/opencl/nbnxm_ocl_kernels_fastgen.clh
441 nbnxm/opencl/nbnxm_ocl_kernels_fastgen_add_twincut.clh
442 nbnxm/opencl/nbnxm_ocl_kernel_utils.clh
443 nbnxm/opencl/nbnxm_ocl_consts.h
445 install(FILES ${OPENCL_INSTALLED_FILES}
446 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/nbnxm/opencl
449 # Install the PME source and headers
450 file(GLOB OPENCL_INSTALLED_FILES
454 ewald/pme_gpu_utils.clh
456 ewald/pme_gpu_types.h
458 install(FILES ${OPENCL_INSTALLED_FILES}
459 DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/ewald