2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2010,2011,2012,2013,2014,2015,2016,2017,2018, by the GROMACS development team, led by
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
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14 # GROMACS is distributed in the hope that it will be useful,
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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(commandline)
101 add_subdirectory(domdec)
102 add_subdirectory(ewald)
103 add_subdirectory(fft)
104 add_subdirectory(gpu_utils)
105 add_subdirectory(hardware)
106 add_subdirectory(linearalgebra)
107 add_subdirectory(math)
108 add_subdirectory(mdrun)
109 add_subdirectory(mdrunutility)
110 add_subdirectory(mdtypes)
111 add_subdirectory(onlinehelp)
112 add_subdirectory(options)
113 add_subdirectory(pbcutil)
114 add_subdirectory(random)
115 add_subdirectory(restraint)
116 add_subdirectory(tables)
117 add_subdirectory(taskassignment)
118 add_subdirectory(timing)
119 add_subdirectory(topology)
120 add_subdirectory(trajectory)
121 add_subdirectory(utility)
122 add_subdirectory(fileio)
123 add_subdirectory(swap)
124 add_subdirectory(essentialdynamics)
125 add_subdirectory(pulling)
126 add_subdirectory(awh)
127 add_subdirectory(simd)
128 add_subdirectory(imd)
129 add_subdirectory(compat)
130 add_subdirectory(mimic)
131 if (NOT GMX_BUILD_MDRUN_ONLY)
132 add_subdirectory(gmxana)
133 add_subdirectory(gmxpreprocess)
134 add_subdirectory(correlationfunctions)
135 add_subdirectory(statistics)
136 add_subdirectory(analysisdata)
137 add_subdirectory(selection)
138 add_subdirectory(trajectoryanalysis)
139 add_subdirectory(energyanalysis)
140 add_subdirectory(tools)
143 get_property(PROPERTY_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_SOURCES)
144 list(APPEND LIBGROMACS_SOURCES ${GMXLIB_SOURCES} ${MDLIB_SOURCES} ${PROPERTY_SOURCES})
146 # This would be the standard way to include thread_mpi, but
147 # we want libgromacs to link the functions directly
149 # add_subdirectory(thread_mpi)
151 #target_link_libraries(gmx ${GMX_EXTRA_LIBRARIES} ${THREAD_MPI_LIB})
153 tmpi_get_source_list(THREAD_MPI_SOURCES ${CMAKE_SOURCE_DIR}/src/external/thread_mpi/src)
154 target_sources(libgromacs_external PRIVATE ${THREAD_MPI_SOURCES})
156 configure_file(version.h.cmakein version.h)
165 ${CMAKE_CURRENT_BINARY_DIR}/version.h
168 # This code is here instead of utility/CMakeLists.txt, because CMake
169 # custom commands and source file properties can only be set in the directory
170 # that contains the target that uses them.
171 # TODO: Generate a header instead that can be included from baseversion.c.
172 # That probably simplifies things somewhat.
173 set(GENERATED_VERSION_FILE utility/baseversion-gen.cpp)
174 gmx_configure_version_file(
175 utility/baseversion-gen.cpp.cmakein ${GENERATED_VERSION_FILE}
180 list(APPEND LIBGROMACS_SOURCES ${GENERATED_VERSION_FILE}
181 $<TARGET_OBJECTS:libgromacs_external>
182 $<TARGET_OBJECTS:libgromacs_generated>)
184 # Mark some shared GPU implementation files to compile with CUDA if needed
186 get_property(LIBGROMACS_GPU_IMPL_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_GPU_IMPL_SOURCES)
187 set_source_files_properties(${LIBGROMACS_GPU_IMPL_SOURCES} PROPERTIES CUDA_SOURCE_PROPERTY_FORMAT OBJ)
190 # set up CUDA compilation with clang
192 foreach (_file ${LIBGROMACS_SOURCES})
193 get_filename_component(_ext ${_file} EXT)
194 get_source_file_property(_cuda_source_format ${_file} CUDA_SOURCE_PROPERTY_FORMAT)
195 if ("${_ext}" STREQUAL ".cu" OR _cuda_source_format)
196 gmx_compile_cuda_file_with_clang(${_file})
202 # Work around FindCUDA that prevents using target_link_libraries()
203 # with keywords otherwise...
204 set(CUDA_LIBRARIES PRIVATE ${CUDA_LIBRARIES})
205 if (NOT GMX_CLANG_CUDA)
206 cuda_add_library(libgromacs ${LIBGROMACS_SOURCES})
208 add_library(libgromacs ${LIBGROMACS_SOURCES})
210 target_link_libraries(libgromacs PRIVATE ${CUDA_CUFFT_LIBRARIES})
212 add_library(libgromacs ${LIBGROMACS_SOURCES})
216 option(GMX_EXTERNAL_CLFFT "True if an external clFFT is required to be used" FALSE)
217 mark_as_advanced(GMX_EXTERNAL_CLFFT)
219 # Default to using clFFT found on the system
220 # switch to quiet at the second run.
221 if (DEFINED clFFT_LIBRARY)
222 set (clFFT_FIND_QUIETLY TRUE)
226 if (GMX_EXTERNAL_CLFFT)
227 message(FATAL_ERROR "Did not find required external clFFT library, consider setting clFFT_ROOT_DIR")
230 # Fall back on the internal version
231 set (_clFFT_dir ../external/clFFT/src)
232 add_subdirectory(${_clFFT_dir} clFFT-build)
233 target_sources(libgromacs PRIVATE
234 $<TARGET_OBJECTS:clFFT>
236 target_include_directories(libgromacs SYSTEM PRIVATE ${_clFFT_dir}/include)
237 # Use the magic variable for how to link any library needed for
238 # dlopen, etc. which is -ldl where needed, and empty otherwise
239 # (e.g. Windows, BSD, Mac).
240 target_link_libraries(libgromacs PRIVATE "${CMAKE_DL_LIBS}")
242 target_link_libraries(libgromacs PRIVATE clFFT)
246 # Recent versions of gcc and clang give warnings on scanner.cpp, which
247 # is a generated source file. These are awkward to suppress inline, so
248 # we do it in the compilation command (after testing that the compiler
249 # supports the suppressions). Same issue exists for nonbonded kernels
250 # so we supress them for all generated files.
251 include(CheckCXXCompilerFlag)
252 check_cxx_compiler_flag("-Wno-unused -Wno-unused-parameter" HAS_NO_UNUSED)
253 check_cxx_compiler_flag(-Wno-missing-declarations HAS_NO_MISSING_DECL)
254 check_cxx_compiler_flag(-Wno-missing-prototypes HAS_NO_MISSING_PROTO)
255 check_cxx_compiler_flag(/wd4101 HAS_NO_MSVC_UNUSED)
257 check_cxx_compiler_flag(-wd1419 HAS_DECL_IN_SOURCE)
260 target_compile_options(libgromacs_generated PRIVATE "-Wno-unused;-Wno-unused-parameter")
262 if (HAS_NO_MISSING_DECL)
263 target_compile_options(libgromacs_generated PRIVATE "-Wno-missing-declarations")
265 # TODO The group scheme kernels don't use proper function prototype
266 # declarations, and clang warns about such use, which we suppress
267 # rather than fix. We would prefer to use no suppressions. However
268 # other compilers do not support such a warning suppression for C++
269 # source files, and issue warnings about that. Remove the use of
270 # -Wno-missing-prototypes here and above when the group scheme is
272 if (HAS_NO_MISSING_PROTO AND "${CMAKE_CXX_COMPILER_ID}" STREQUAL "Clang")
273 target_compile_options(libgromacs_generated PRIVATE "-Wno-missing-prototypes")
275 if (HAS_NO_MSVC_UNUSED)
276 target_compile_options(libgromacs_generated PRIVATE "/wd4101")
278 if (HAS_DECL_IN_SOURCE)
279 target_compile_options(libgromacs_generated PRIVATE "-wd1419")
282 if(SIMD_AVX_512_CXX_SUPPORTED AND NOT ("${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 ${GMX_STDLIB_LIBRARIES}
301 ${GMX_PUBLIC_LIBRARIES}
303 set_target_properties(libgromacs PROPERTIES
304 OUTPUT_NAME "gromacs${GMX_LIBS_SUFFIX}"
305 SOVERSION ${LIBRARY_SOVERSION_MAJOR}
306 VERSION ${LIBRARY_VERSION}
307 COMPILE_FLAGS "${OpenMP_C_FLAGS}")
310 target_link_libraries(libgromacs PRIVATE lmfit)
312 if (CMAKE_CXX_COMPILER_ID MATCHES "Clang" AND CMAKE_CXX_COMPILER_VERSION MATCHES "^6\.0")
313 target_compile_options(libgromacs PRIVATE $<$<COMPILE_LANGUAGE:CXX>:-Weverything ${IGNORED_CLANG_ALL_WARNINGS}>)
315 if (CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
316 target_compile_options(libgromacs PRIVATE $<$<COMPILE_LANGUAGE:CXX>:/analyze /analyze:stacksize 70000
317 #Control flow warnings are disabled because the commond line output is insufficient. There is no tool
318 #to convert the xml report to e.g. HTML and even in Visual Studio the viewer doesn't work with cmake support.
319 /wd6001 #unitialized memory
320 /wd6011 #derefencing NULL
321 /wd6053 #prior call not zero-terminate
322 /wd6054 #might not be zero-terminated
323 /wd6385 #reading invalid data
324 /wd6386 #buffer overrun
325 /wd6387 #could be '0'
326 /wd28199 #uninitialized memory
327 # For compile time constant (e.g. templates) the following warnings have flase postives
328 /wd6239 #(<non-zero> && <expr>)
329 /wd6240 #(<expr> && <non-zero>)
330 /wd6294 #Ill-defined for-loop
331 /wd6326 #comparison of constant with other constant
332 /wd28020 #expression involving paramter is not true
334 /wd6330 #incorrect type to function (warns for char (instead of unsigned) for isspace/isalpha/isdigit/..))
335 /wd6993 #OpenMP ignored
337 /wd6031 #return value ignored (important - mostly warnigns about sscanf)
338 /wd6244 #hides declaration (known issue - we ingore similar warnings for other compilers)
339 /wd6246 #hides declaration
345 set_target_properties(libgromacs PROPERTIES CXX_CLANG_TIDY
346 "${CLANG_TIDY_EXE};-warnings-as-errors=*")
349 gmx_write_installed_header_list()
351 # Only install the library in mdrun-only mode if it is actually necessary
353 if (NOT GMX_BUILD_MDRUN_ONLY OR BUILD_SHARED_LIBS)
354 install(TARGETS libgromacs
356 LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
357 RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}
358 ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
362 if (NOT GMX_BUILD_MDRUN_ONLY)
363 include(InstallLibInfo.cmake)
366 # Technically, the user could want to do this for an OpenCL build
367 # using the CUDA runtime, but currently there's no reason to want to
369 if (INSTALL_CUDART_LIB) #can be set manual by user
371 foreach(CUDA_LIB ${CUDA_LIBRARIES})
372 string(REGEX MATCH "cudart" IS_CUDART ${CUDA_LIB})
373 if(IS_CUDART) #libcuda should not be installed
374 #install also name-links (linker uses those)
375 file(GLOB CUDA_LIBS ${CUDA_LIB}*)
376 install(FILES ${CUDA_LIBS} DESTINATION
377 ${CMAKE_INSTALL_LIBDIR} COMPONENT libraries)
381 message(WARNING "INSTALL_CUDART_LIB only makes sense when configuring for CUDA support")
386 set(OPENCL_KERNELS ${MDLIB_OPENCL_KERNELS})
388 install(FILES ${OPENCL_KERNELS} DESTINATION
389 ${GMX_INSTALL_OCLDIR} COMPONENT libraries)