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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32 # To help us fund GROMACS development, we humbly ask that you cite
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(tables)
116 add_subdirectory(taskassignment)
117 add_subdirectory(timing)
118 add_subdirectory(topology)
119 add_subdirectory(trajectory)
120 add_subdirectory(utility)
121 add_subdirectory(fileio)
122 add_subdirectory(swap)
123 add_subdirectory(essentialdynamics)
124 add_subdirectory(pulling)
125 add_subdirectory(awh)
126 add_subdirectory(simd)
127 add_subdirectory(imd)
128 add_subdirectory(compat)
129 if (NOT GMX_BUILD_MDRUN_ONLY)
130 add_subdirectory(gmxana)
131 add_subdirectory(gmxpreprocess)
132 add_subdirectory(correlationfunctions)
133 add_subdirectory(statistics)
134 add_subdirectory(analysisdata)
135 add_subdirectory(selection)
136 add_subdirectory(trajectoryanalysis)
137 add_subdirectory(energyanalysis)
138 add_subdirectory(tools)
141 get_property(PROPERTY_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_SOURCES)
142 list(APPEND LIBGROMACS_SOURCES ${GMXLIB_SOURCES} ${MDLIB_SOURCES} ${PROPERTY_SOURCES})
144 # This would be the standard way to include thread_mpi, but
145 # we want libgromacs to link the functions directly
147 # add_subdirectory(thread_mpi)
149 #target_link_libraries(gmx ${GMX_EXTRA_LIBRARIES} ${THREAD_MPI_LIB})
151 tmpi_get_source_list(THREAD_MPI_SOURCES ${CMAKE_SOURCE_DIR}/src/external/thread_mpi/src)
152 target_sources(libgromacs_external PRIVATE ${THREAD_MPI_SOURCES})
154 configure_file(version.h.cmakein version.h)
163 ${CMAKE_CURRENT_BINARY_DIR}/version.h
166 # This code is here instead of utility/CMakeLists.txt, because CMake
167 # custom commands and source file properties can only be set in the directory
168 # that contains the target that uses them.
169 # TODO: Generate a header instead that can be included from baseversion.c.
170 # That probably simplifies things somewhat.
171 set(GENERATED_VERSION_FILE utility/baseversion-gen.cpp)
172 gmx_configure_version_file(
173 utility/baseversion-gen.cpp.cmakein ${GENERATED_VERSION_FILE}
175 list(APPEND LIBGROMACS_SOURCES ${GENERATED_VERSION_FILE}
176 $<TARGET_OBJECTS:libgromacs_external>
177 $<TARGET_OBJECTS:libgromacs_generated>)
179 # Mark some shared GPU implementation files to compile with CUDA if needed
181 get_property(LIBGROMACS_GPU_IMPL_SOURCES GLOBAL PROPERTY GMX_LIBGROMACS_GPU_IMPL_SOURCES)
182 set_source_files_properties(${LIBGROMACS_GPU_IMPL_SOURCES} PROPERTIES CUDA_SOURCE_PROPERTY_FORMAT OBJ)
185 # set up CUDA compilation with clang
187 foreach (_file ${LIBGROMACS_SOURCES})
188 get_filename_component(_ext ${_file} EXT)
189 get_source_file_property(_cuda_source_format ${_file} CUDA_SOURCE_PROPERTY_FORMAT)
190 if ("${_ext}" STREQUAL ".cu" OR _cuda_source_format)
191 gmx_compile_cuda_file_with_clang(${_file})
197 # Work around FindCUDA that prevents using target_link_libraries()
198 # with keywords otherwise...
199 set(CUDA_LIBRARIES PRIVATE ${CUDA_LIBRARIES})
200 if (NOT GMX_CLANG_CUDA)
201 cuda_add_library(libgromacs ${LIBGROMACS_SOURCES})
203 add_library(libgromacs ${LIBGROMACS_SOURCES})
205 target_link_libraries(libgromacs PRIVATE ${CUDA_CUFFT_LIBRARIES})
207 add_library(libgromacs ${LIBGROMACS_SOURCES})
211 option(GMX_EXTERNAL_CLFFT "True if an external clFFT is required to be used" FALSE)
212 mark_as_advanced(GMX_EXTERNAL_CLFFT)
214 # Default to using clFFT found on the system
215 # switch to quiet at the second run.
216 if (DEFINED clFFT_LIBRARY)
217 set (clFFT_FIND_QUIETLY TRUE)
221 if (GMX_EXTERNAL_CLFFT)
222 message(FATAL_ERROR "Did not find required external clFFT library, consider setting clFFT_ROOT_DIR")
225 # Fall back on the internal version
226 set (_clFFT_dir ../external/clFFT/src)
227 add_subdirectory(${_clFFT_dir} clFFT-build)
228 target_sources(libgromacs PRIVATE
229 $<TARGET_OBJECTS:clFFT>
231 target_include_directories(libgromacs SYSTEM PRIVATE ${_clFFT_dir}/include)
232 # Use the magic variable for how to link any library needed for
233 # dlopen, etc. which is -ldl where needed, and empty otherwise
234 # (e.g. Windows, BSD, Mac).
235 target_link_libraries(libgromacs PRIVATE "${CMAKE_DL_LIBS}")
237 target_link_libraries(libgromacs PRIVATE clFFT)
241 # Recent versions of gcc and clang give warnings on scanner.cpp, which
242 # is a generated source file. These are awkward to suppress inline, so
243 # we do it in the compilation command (after testing that the compiler
244 # supports the suppressions). Same issue exists for nonbonded kernels
245 # so we supress them for all generated files.
246 include(CheckCXXCompilerFlag)
247 check_cxx_compiler_flag("-Wno-unused -Wno-unused-parameter" HAS_NO_UNUSED)
248 check_cxx_compiler_flag(-Wno-missing-declarations HAS_NO_MISSING_DECL)
249 check_cxx_compiler_flag(-Wno-missing-prototypes HAS_NO_MISSING_PROTO)
250 check_cxx_compiler_flag(/wd4101 HAS_NO_MSVC_UNUSED)
251 check_cxx_compiler_flag(-wd1419 HAS_DECL_IN_SOURCE)
253 target_compile_options(libgromacs_generated PRIVATE "-Wno-unused;-Wno-unused-parameter")
255 if (HAS_NO_MISSING_DECL)
256 target_compile_options(libgromacs_generated PRIVATE "-Wno-missing-declarations")
258 if (HAS_NO_MISSING_PROTO)
259 target_compile_options(libgromacs_generated PRIVATE "-Wno-missing-prototypes")
261 if (HAS_NO_MSVC_UNUSED)
262 target_compile_options(libgromacs_generated PRIVATE "/wd4101")
264 if (HAS_DECL_IN_SOURCE)
265 target_compile_options(libgromacs_generated PRIVATE "-wd1419")
268 if(SIMD_AVX_512_CXX_SUPPORTED AND NOT ("${GMX_SIMD_ACTIVE}" STREQUAL "AVX_512_KNL"))
269 # Since we might be overriding -march=core-avx2, add a flag so we don't warn for this specific file.
270 # On KNL this can cause illegal instruction because the compiler might use non KNL AVX instructions
271 # with the SIMD_AVX_512_CXX_FLAGS flags.
272 set_source_files_properties(hardware/identifyavx512fmaunits.cpp PROPERTIES COMPILE_FLAGS "${SIMD_AVX_512_CXX_FLAGS} ${CXX_NO_UNUSED_OPTION_WARNING_FLAGS}")
275 gmx_setup_tng_for_libgromacs()
277 target_link_libraries(libgromacs
280 ${GMX_EXTRA_LIBRARIES}
281 ${GMX_COMMON_LIBRARIES}
282 ${FFT_LIBRARIES} ${LINEAR_ALGEBRA_LIBRARIES}
283 ${THREAD_LIB} ${GMX_SHARED_LINKER_FLAGS}
285 ${GMX_STDLIB_LIBRARIES}
287 ${GMX_PUBLIC_LIBRARIES}
289 set_target_properties(libgromacs PROPERTIES
290 OUTPUT_NAME "gromacs${GMX_LIBS_SUFFIX}"
291 SOVERSION ${LIBRARY_SOVERSION_MAJOR}
292 VERSION ${LIBRARY_VERSION}
293 COMPILE_FLAGS "${OpenMP_C_FLAGS}")
296 target_link_libraries(libgromacs PRIVATE lmfit)
298 if (CMAKE_CXX_COMPILER_ID MATCHES "Clang" AND CMAKE_CXX_COMPILER_VERSION MATCHES "^6\.0")
299 target_compile_options(libgromacs PRIVATE $<$<COMPILE_LANGUAGE:CXX>:-Weverything ${IGNORED_CLANG_ALL_WARNINGS}>)
301 if (CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
302 target_compile_options(libgromacs PRIVATE $<$<COMPILE_LANGUAGE:CXX>:/analyze /analyze:stacksize 70000
303 #Control flow warnings are disabled because the commond line output is insufficient. There is no tool
304 #to convert the xml report to e.g. HTML and even in Visual Studio the viewer doesn't work with cmake support.
305 /wd6001 #unitialized memory
306 /wd6011 #derefencing NULL
307 /wd6053 #prior call not zero-terminate
308 /wd6054 #might not be zero-terminated
309 /wd6385 #reading invalid data
310 /wd6386 #buffer overrun
311 /wd6387 #could be '0'
312 /wd28199 #uninitialized memory
313 # For compile time constant (e.g. templates) the following warnings have flase postives
314 /wd6239 #(<non-zero> && <expr>)
315 /wd6294 #Ill-defined for-loop
316 /wd6326 #comparison of constant with other constant
317 /wd28020 #expression involving paramter is not true
319 /wd6330 #incorrect type to function (warns for char (instead of unsigned) for isspace/isalpha/isdigit/..))
320 /wd6993 #OpenMP ignored
322 /wd6031 #return value ignored (important - mostly warnigns about sscanf)
323 /wd6244 #hides declaration (known issue - we ingore similar warnings for other compilers)
324 /wd6246 #hides declaration
330 set_target_properties(libgromacs PROPERTIES CXX_CLANG_TIDY
331 "${CLANG_TIDY_EXE};-warnings-as-errors=*")
334 gmx_write_installed_header_list()
336 # Only install the library in mdrun-only mode if it is actually necessary
338 if (NOT GMX_BUILD_MDRUN_ONLY OR BUILD_SHARED_LIBS)
339 install(TARGETS libgromacs
341 LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
342 RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}
343 ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
347 if (NOT GMX_BUILD_MDRUN_ONLY)
348 include(InstallLibInfo.cmake)
351 # Technically, the user could want to do this for an OpenCL build
352 # using the CUDA runtime, but currently there's no reason to want to
354 if (INSTALL_CUDART_LIB) #can be set manual by user
356 foreach(CUDA_LIB ${CUDA_LIBRARIES})
357 string(REGEX MATCH "cudart" IS_CUDART ${CUDA_LIB})
358 if(IS_CUDART) #libcuda should not be installed
359 #install also name-links (linker uses those)
360 file(GLOB CUDA_LIBS ${CUDA_LIB}*)
361 install(FILES ${CUDA_LIBS} DESTINATION
362 ${CMAKE_INSTALL_LIBDIR} COMPONENT libraries)
366 message(WARNING "INSTALL_CUDART_LIB only makes sense when configuring for CUDA support")
371 set(OPENCL_KERNELS ${MDLIB_OPENCL_KERNELS})
373 install(FILES ${OPENCL_KERNELS} DESTINATION
374 ${GMX_INSTALL_OCLDIR} COMPONENT libraries)