2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2009,2010,2011,2012,2013,2014, The GROMACS development team.
5 # Copyright (c) 2015,2016,2017,2018,2019,2020, by the GROMACS development team, led by
6 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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8 # top-level source directory and at http://www.gromacs.org.
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34 # the research papers on the package. Check out http://www.gromacs.org.
36 cmake_minimum_required(VERSION 3.9.6)
37 if(POLICY CMP0074) #3.12
38 cmake_policy(SET CMP0074 NEW)
40 cmake_policy(SET CMP0068 NEW) # From CMake-3.9
42 # CMake modules/macros are in a subdirectory to keep this file cleaner
43 # This needs to be set before project() in order to pick up toolchain files
44 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
46 if(CMAKE_SYSTEM_NAME STREQUAL "Darwin")
47 # Providing a default value >=10.9 helps to find modern C++ compatibility,
48 # such as by defaulting to the Clang libc++ instead of libstdc++.
49 set(CMAKE_OSX_DEPLOYMENT_TARGET 10.9 CACHE STRING
50 "OS X deployment target affects default SDK version and compiler flags."
52 # By default, limit the binary architecture to a single 64-bit build.
53 set(CMAKE_OSX_ARCHITECTURES x86_64 CACHE STRING
54 "OS X architecture affects the compatibility of the (potentially fat) binaries produced."
60 set(CMAKE_CXX_STANDARD 14)
61 set(CMAKE_CXX_STANDARD_REQUIRED ON)
62 set(CMAKE_CXX_EXTENSIONS OFF)
64 include(gmxManageCcache)
66 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
67 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
68 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
70 find_package(LibStdCpp)
72 # Set up common version variables, as well as general information about
73 # the build tree (whether the build is from a source package or from a git
74 # repository). Also declares a few functions that will be used for generating
75 # version info files later.
76 include(gmxBuildTreeInfo)
77 include(gmxVersionInfo)
79 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
80 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
82 if("${CMAKE_INSTALL_PREFIX}" STREQUAL "${CMAKE_BINARY_DIR}")
83 message(FATAL_ERROR "GROMACS cannot be installed into the build tree, choose a different location for CMAKE_INSTALL_PREFIX")
86 include(gmxBuildTypeReference)
87 include(gmxBuildTypeProfile)
88 include(gmxBuildTypeTSAN)
89 include(gmxBuildTypeASAN)
90 include(gmxBuildTypeMSAN)
91 include(gmxBuildTypeReleaseWithAssert)
93 if(NOT CMAKE_BUILD_TYPE)
94 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference RelWithAssert Profile TSAN ASAN MSAN." FORCE)
95 # Set the possible values of build type for cmake-gui
96 set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
97 "MinSizeRel" "RelWithDebInfo" "Reference" "RelWithAssert" "Profile" "TSAN" "ASAN" "MSAN")
99 if(CMAKE_CONFIGURATION_TYPES)
100 # Add appropriate GROMACS-specific build types for the Visual
101 # Studio generator (Debug, Release, MinSizeRel and RelWithDebInfo
102 # are already present by default).
103 list(APPEND CMAKE_CONFIGURATION_TYPES "RelWithAssert" "Reference")
104 list(REMOVE_DUPLICATES CMAKE_CONFIGURATION_TYPES)
105 set(CMAKE_CONFIGURATION_TYPES "${CMAKE_CONFIGURATION_TYPES}" CACHE STRING
106 "List of configuration types"
109 set(build_types_with_explicit_flags RELEASE DEBUG RELWITHDEBINFO RELWITHASSERT MINSIZEREL PROFILE)
111 set_property(GLOBAL PROPERTY FIND_LIBRARY_USE_LIB64_PATHS ON)
113 include(gmxCTestUtilities)
116 include(gmxCPackUtilities)
119 # Variables that accumulate stuff influencing the installed headers
120 set(INSTALLED_HEADER_INCLUDE_DIRS "")
121 set(INSTALLED_HEADER_DEFINITIONS "")
123 ########################################################################
124 # Global non-cache variables for implementing the build system
125 ########################################################################
127 # These variables collect libraries that GROMACS requires for
128 # linking. They should be appended to with list(APPEND ${name}
129 # new-library) calls. They are:
130 # - Libraries that are required for libgromacs (only)
131 set(GMX_EXTRA_LIBRARIES "")
132 # - Libraries that are required for all code in the repository
133 set(GMX_COMMON_LIBRARIES "")
134 # - Libraries that all code linked against libgromacs needs
135 # (i.e., something that is exposed in installed headers).
136 set(GMX_PUBLIC_LIBRARIES "")
138 ########################################################################
139 # Check and warn if cache generated on a different host is being reused
140 ########################################################################
142 execute_process(COMMAND hostname
143 OUTPUT_VARIABLE TMP_HOSTNAME
144 OUTPUT_STRIP_TRAILING_WHITESPACE)
145 # Only check for host name if not running in a CI environment, as the cache might
146 # be reused there between different machines in different stages
147 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}"
148 AND NOT DEFINED ENV{CI_JOB_ID})
150 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
151 is being reused! This could lead to inconsistencies; therefore, it is
152 recommended to regenerate the cache!")
154 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
155 "Hostname of the machine where the cache was generated.")
158 ########################################################################
159 # Detect architecture before setting options so we can alter defaults
160 ########################################################################
161 # Detect the architecture the compiler is targetting, detect
162 # SIMD instructions possibilities on that hardware, suggest SIMD instruction set
163 # to use if none is specified, and populate the cache option for CPU
165 include(gmxDetectTargetArchitecture)
166 gmx_detect_target_architecture()
168 ########################################################################
169 # User input options #
170 ########################################################################
171 include(gmxOptionUtilities)
173 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
175 # Fujitsu only has SIMD in double precision, so this will be faster
176 gmx_set_boolean(GMX_DOUBLE_DEFAULT GMX_TARGET_FUJITSU_SPARC64)
177 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" ${GMX_DOUBLE_DEFAULT})
178 option(GMX_RELAXED_DOUBLE_PRECISION "Accept single precision 1/sqrt(x) when using Fujitsu HPC-ACE SIMD" OFF)
179 mark_as_advanced(GMX_RELAXED_DOUBLE_PRECISION)
181 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
182 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
183 gmx_dependent_option(
185 "Enable MPI_IN_PLACE for MPIs that have it defined"
188 mark_as_advanced(GMX_MPI_IN_PLACE)
190 option(GMX_MIMIC "Enable MiMiC QM/MM interface (CPMD is required)" OFF)
192 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
193 mark_as_advanced(GMX_FAHCORE)
195 option(GMX_COOL_QUOTES "Enable GROMACS cool quotes" ON)
196 mark_as_advanced(GMX_COOL_QUOTES)
197 gmx_add_cache_dependency(GMX_COOL_QUOTES BOOL "NOT GMX_FAHCORE" OFF)
199 option(GMX_USE_OPENCL "Enable OpenCL acceleration" OFF)
201 option(GMX_INSTALL_LEGACY_API "Install legacy headers" OFF)
203 # The earliest version of the CUDA toolkit that supports c++14 is 9.0
204 set(REQUIRED_CUDA_VERSION 9.0)
205 set(REQUIRED_CUDA_COMPUTE_CAPABILITY 3.0)
207 # OpenCL required version: 1.2 or newer
208 set(REQUIRED_OPENCL_MIN_VERSION_MAJOR 1)
209 set(REQUIRED_OPENCL_MIN_VERSION_MINOR 2)
210 set(REQUIRED_OPENCL_MIN_VERSION ${REQUIRED_OPENCL_MIN_VERSION_MAJOR}.${REQUIRED_OPENCL_MIN_VERSION_MINOR})
212 if(NOT GMX_USE_OPENCL)
213 # CUDA detection is done only if GMX_USE_OPENCL is OFF.
214 include(gmxManageGPU)
215 set(GMX_USE_CUDA ${GMX_GPU})
217 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_CUDA")
219 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_NONE")
222 #Now the OpenCL path (for both AMD and NVIDIA)
224 include(gmxManageOpenCL)
225 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_OPENCL")
227 message(FATAL_ERROR "OpenCL requested but GPU option is not enabled (try -DGMX_GPU=on) ")
231 gmx_option_multichoice(
233 "SIMD instruction set for CPU kernels and compiler optimization"
235 AUTO None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 AVX2_128 AVX_512 AVX_512_KNL MIC ARM_NEON ARM_NEON_ASIMD IBM_VMX IBM_VSX Sparc64_HPC_ACE Reference)
238 set(GMX_FFT_LIBRARY_DEFAULT "mkl")
240 set(GMX_FFT_LIBRARY_DEFAULT "fftw3")
243 gmx_option_multichoice(
246 "${GMX_FFT_LIBRARY_DEFAULT}"
247 fftw3 mkl "fftpack[built-in]")
248 gmx_dependent_option(
250 "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack."
252 "GMX_FFT_LIBRARY STREQUAL FFTW3")
253 gmx_dependent_option(
254 GMX_DISABLE_FFTW_MEASURE
255 "Do not optimize FFTW setups (not needed with SSE)"
257 "GMX_FFT_LIBRARY STREQUAL FFTW3")
258 mark_as_advanced(GMX_BUILD_OWN_FFTW)
259 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
261 gmx_option_multichoice(
263 "QM package for QM/MM"
265 none gaussian mopac gamess orca)
267 gmx_dependent_cache_variable(GMX_SIMD_REF_FLOAT_WIDTH "Reference SIMD single precision width" STRING "4" "GMX_SIMD STREQUAL REFERENCE")
268 gmx_dependent_cache_variable(GMX_SIMD_REF_DOUBLE_WIDTH "Reference SIMD double precision width" STRING "2" "GMX_SIMD STREQUAL REFERENCE")
270 # This should be moved to a separate NBNXN cmake module when that code is cleaned up and modularized
272 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
273 mark_as_advanced(GMX_BROKEN_CALLOC)
275 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
277 option(GMX_USE_TNG "Use the TNG library for trajectory I/O" ON)
279 option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
281 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
282 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
284 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
285 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
287 option(GMX_BUILD_FOR_COVERAGE
288 "Tune build for better code coverage metrics (e.g., disable asserts)"
290 mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
292 option(GMX_DEVELOPER_BUILD
293 "Enable Developer convenience features: always build unit-tests"
295 mark_as_advanced(GMX_DEVELOPER_BUILD)
297 gmx_set_boolean(GMX_COMPILER_WARNINGS_DEFAULT "NOT SOURCE_IS_SOURCE_DISTRIBUTION")
298 option(GMX_COMPILER_WARNINGS
299 "Enable a default set of compiler warnings"
300 ${GMX_COMPILER_WARNINGS_DEFAULT})
301 mark_as_advanced(GMX_COMPILER_WARNINGS)
302 # Always turn on compiler warnings with a developer build.
303 gmx_add_cache_dependency(GMX_COMPILER_WARNINGS BOOL "NOT GMX_DEVELOPER_BUILD" ON)
305 option(GMX_BUILD_SHARED_EXE
306 "Build exectuables as shared binaries. If not set, this disables rpath and dynamic linker flags in an attempt to build a static binary, but this may require setting up the toolchain properly and making appropriate libraries available."
308 mark_as_advanced(GMX_BUILD_SHARED_EXE)
310 option(GMX_PHYSICAL_VALIDATION
311 "Include physical validation tests in ctest environment. These can then be called using 'make check-phys' or
312 'make check-all'. Warning: Running the physical validation tests takes significantly more time than other tests!"
314 mark_as_advanced(GMX_PHYSICAL_VALIDATION)
316 ######################################################################
317 # Detect OpenMP support
318 ######################################################################
319 # The OpenMP detection _must_ come before tests for other CFLAGS.
320 include(gmxManageOpenMP)
324 ######################################################################
326 # These need to be done early (before further tests).
327 #####################################################################
332 # These variables should be used for CMake-style lists (ie. separated
333 # by semicolons) of additional compiler flags which are not generated
334 # in gmxCFlags nor are SIMD or MPI related.
336 # TODO These variables should be consolidated into
337 # EXTRA_COMPILER_FLAGS so that we we don't perpetrate bugs where
338 # things that work in C compilation (e.g. merging from old branches)
339 # might not also work for C++ compilation.
340 set(EXTRA_C_FLAGS "")
341 set(EXTRA_CXX_FLAGS "")
343 # Run through a number of tests for buggy compilers and other issues
344 include(gmxTestCompilerProblems)
345 gmx_test_compiler_problems()
347 # Implement double-precision option. This is complicated because we
348 # need installed headers to use the precision mode of the build that
349 # produced the library, but cannot use config.h in that case. We also
350 # want such variables to always have a definition, because #if is more
351 # robust than #ifdef. So, we put this value on the compiler command
354 # GMX_RELAXED_DOUBLE_PRECISION does not need to be handled here,
355 # because no installed header needs it
357 set(GMX_DOUBLE_VALUE 1)
359 set(GMX_DOUBLE_VALUE 0)
361 add_definitions(-DGMX_DOUBLE=${GMX_DOUBLE_VALUE})
362 list(APPEND INSTALLED_HEADER_DEFINITIONS "-DGMX_DOUBLE=${GMX_DOUBLE_VALUE}")
364 option(GMX_IMD "Enable Interactive Molecular Dynamics (IMD) sessions, e.g. with VMD" ON)
365 if(GMX_IMD AND WIN32)
366 list(APPEND GMX_EXTRA_LIBRARIES "wsock32")
371 ########################################################################
372 # Basic system tests (standard libraries, headers, functions, types) #
373 ########################################################################
374 include(CheckIncludeFiles)
375 include(CheckIncludeFileCXX)
376 check_include_files(unistd.h HAVE_UNISTD_H)
377 check_include_files(pwd.h HAVE_PWD_H)
378 check_include_files(dirent.h HAVE_DIRENT_H)
379 check_include_files(time.h HAVE_TIME_H)
380 check_include_files(sys/time.h HAVE_SYS_TIME_H)
381 check_include_files(io.h HAVE_IO_H)
382 check_include_files(sched.h HAVE_SCHED_H)
383 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
385 include(CheckCXXSymbolExists)
386 check_cxx_symbol_exists(gettimeofday sys/time.h HAVE_GETTIMEOFDAY)
387 check_cxx_symbol_exists(sysconf unistd.h HAVE_SYSCONF)
388 check_cxx_symbol_exists(nice unistd.h HAVE_NICE)
389 check_cxx_symbol_exists(fsync unistd.h HAVE_FSYNC)
390 check_cxx_symbol_exists(_fileno stdio.h HAVE__FILENO)
391 check_cxx_symbol_exists(fileno stdio.h HAVE_FILENO)
392 check_cxx_symbol_exists(_commit io.h HAVE__COMMIT)
393 check_cxx_symbol_exists(sigaction signal.h HAVE_SIGACTION)
395 # We cannot check for the __builtins as symbols, but check if code compiles
396 check_cxx_source_compiles("int main(){ return __builtin_clz(1);}" HAVE_BUILTIN_CLZ)
397 check_cxx_source_compiles("int main(){ return __builtin_clzll(1);}" HAVE_BUILTIN_CLZLL)
399 check_cxx_source_compiles("#include <intrin.h>\n int main(){unsigned long r;unsigned long i=1;_BitScanReverse(&r,i);return r;}" HAVE_BITSCANREVERSE)
400 check_cxx_source_compiles("#include <intrin.h>\n int main(){unsigned long r;unsigned __int64 i=1;_BitScanReverse64(&r,i);return r;}" HAVE_BITSCANREVERSE64)
401 elseif(CMAKE_CXX_COMPILER_ID MATCHES "XL")
402 check_cxx_source_compiles("int main(){ return __cntlz4(1);}" HAVE_CNTLZ4)
403 check_cxx_source_compiles("int main(){ return __cntlz8(1);}" HAVE_CNTLZ8)
406 include(CheckLibraryExists)
407 find_library(HAVE_LIBM m)
408 mark_as_advanced(HAVE_LIBM)
409 check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME)
410 check_library_exists(m feenableexcept "" HAVE_FEENABLEEXCEPT)
411 check_library_exists(m fedisableexcept "" HAVE_FEDISABLEEXCEPT)
413 include(TestSchedAffinity)
414 test_sched_affinity(HAVE_SCHED_AFFINITY)
416 # Aligned memory allocation. We need to check for both mm_malloc(),
417 # posix_memalign(), memalign(), and on windows also _aligned_malloc()
418 include(gmxTestMMMalloc)
419 gmx_test_mm_malloc(HAVE__MM_MALLOC)
420 check_cxx_symbol_exists(posix_memalign stdlib.h HAVE_POSIX_MEMALIGN)
421 check_cxx_symbol_exists(memalign stdlib.h HAVE_MEMALIGN)
423 # No need to waste time on this test on platforms where it will never be true
424 check_cxx_symbol_exists(_aligned_malloc stdlib.h HAVE__ALIGNED_MALLOC)
427 include(TestBigEndian)
428 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
430 gmx_set_boolean(GMX_USE_NICE "HAVE_UNISTD_H AND HAVE_NICE")
432 # Management of GROMACS options for specific toolchains should go
433 # here. Because the initial settings for some of the main options have
434 # already happened, but things like library detection and MPI compiler
435 # feature detection have not, the docstrings for any over-rides of
436 # GROMACS defaults or user settings will make sense. Also, any
437 # toolchain-related reasons for choosing whether to detect various
438 # things can be sorted out now, before the detection takes place.
439 if(GMX_TARGET_FUJITSU_SPARC64)
440 include(gmxManageFujitsuSparc64)
443 ########################################################################
444 #Process MPI settings
445 ########################################################################
446 include(gmxManageMPI)
448 ########################################################################
449 #Process MiMiC settings
450 ########################################################################
451 include(gmxManageMimic)
453 ########################################################################
454 #Process shared/static library settings
455 ########################################################################
456 include(gmxManageSharedLibraries)
459 ########################################################################
460 # Find external packages #
461 ########################################################################
463 # Unconditionally find the package, as it is also required for unit
464 # tests. This exports LIBXML2_FOUND, which we should not use because
465 # it does not tell us that linking will succeed. Instead, we test that
467 #if(DEFINED LIBXML2_LIBRARIES)
468 # set(LibXml2_FIND_QUIETLY TRUE)
470 #find_package(LibXml2)
471 #include(gmxTestLibXml2)
472 #gmx_test_libxml2(HAVE_LIBXML2)
473 #option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${HAVE_LIBXML2})
475 #mark_as_advanced(GMX_XML)
476 # Don't actually do anything, since libxml2 is currently not used by libgromacs
477 #if(GMX_XML AND NOT HAVE_LIBXML2)
478 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
481 # include_directories(${LIBXML2_INCLUDE_DIR})
482 # set(PKG_XML libxml-2.0)
483 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
488 "Use hwloc portable hardware locality library"
492 # Find quietly the second time.
493 if (HWLOC_FIND_QUIETLY_AFTER_FIRST_RUN)
494 set(HWLOC_FIND_QUIETLY TRUE)
496 find_package(HWLOC 1.5)
499 if (HWLOC_LIBRARIES MATCHES ".a$")
500 set(_STATIC_HWLOC TRUE)
503 gmx_check_if_changed(HWLOC_FOUND_CHANGED HWLOC_FOUND)
504 if (_STATIC_HWLOC AND HWLOC_FOUND_CHANGED AND NOT GMX_HWLOC_FORCE)
505 message(STATUS "Static hwloc library found, will not attempt using it as it could lead to link-time errors. To use the detected library, manually set GMX_HWLOC=ON and you will likely have to pass appropriate linker flags too to satisfy the link-time dependencies of your hwloc library. Try \"pkg-config --libs --static hwloc\" for suggestions on what you will need.")
506 set(GMX_USE_HWLOC OFF)
508 set(GMX_USE_HWLOC ON)
512 include_directories(SYSTEM ${HWLOC_INCLUDE_DIRS})
513 list(APPEND GMX_EXTRA_LIBRARIES ${HWLOC_LIBRARIES})
515 elseif(GMX_HWLOC_FORCE)
516 message(FATAL_ERROR "HWLOC package support required, but not found.")
519 set(HWLOC_FIND_QUIETLY_AFTER_FIRST_RUN TRUE CACHE INTERNAL "Be quiet during future attempts to find HWLOC")
522 option(GMX_EXTERNAL_TINYXML2 "Use external TinyXML-2 instead of compiling the version bundled with GROMACS." OFF)
523 mark_as_advanced(GMX_EXTERNAL_TINYXML2)
524 if(GMX_EXTERNAL_TINYXML2)
525 # Find an external TinyXML-2 library.
526 find_package(TinyXML-2 3.0.0)
527 set(HAVE_TINYXML2 ${TinyXML2_FOUND})
528 if(NOT HAVE_TINYXML2)
529 message(FATAL_ERROR "External TinyXML-2 could not be found, please adjust your search paths")
533 option(GMX_EXTRAE "Add support for tracing using EXTRAE" OFF)
534 mark_as_advanced(GMX_EXTRAE)
539 include_directories(SYSTEM ${EXTRAE_INCLUDE_DIR})
542 message(FATAL_ERROR "EXTRAE library was not found. Please add the correct path to CMAKE_PREFIX_PATH")
546 option(GMX_X11 "Use X window system" OFF)
549 # X11 includes/libraries are only set in the ngmx subdirectory!
552 "X11 include files and/or libraries were not found. "
553 "Set GMX_X11=OFF to compile without X11 support. "
554 "gmx view will not be available.")
556 include_directories(SYSTEM ${X11_INCLUDE_DIR})
560 # Enable core threading facilities
561 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include")
563 # enable MPI functions
565 set(MPI_IN_PLACE_EXISTS 1)
567 # If atomics are manually disabled a define is needed because atomics.h doesn't depend on config.h
568 if (TMPI_ATOMICS_DISABLED)
569 add_definitions(-DTMPI_ATOMICS_DISABLED)
572 include(gmxManageTNG)
574 include(gmxManageLmfit)
577 # now that we have detected the dependencies, do the second configure pass
580 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_CUDA_CLANG_LINK_LIBS})
581 link_directories("${GMX_CUDA_CLANG_LINK_DIRS}")
590 set(GMX_NATIVE_WINDOWS 1)
591 # This makes windows.h not declare min/max as macros that would break
592 # C++ code using std::min/std::max.
593 add_definitions(-DNOMINMAX)
596 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING" ON)
597 mark_as_advanced(GMX_BUILD_UNITTESTS)
598 gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF)
600 ########################################################################
601 # Our own GROMACS tests
602 ########################################################################
604 include_directories(BEFORE ${CMAKE_SOURCE_DIR}/src)
605 # Required for config.h, maybe should only be set in src/CMakeLists.txt
606 include_directories(BEFORE ${CMAKE_BINARY_DIR}/src)
608 include(gmxTestInlineASM)
609 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
611 include(gmxSetBuildInformation)
612 gmx_set_build_information()
614 gmx_option_multichoice(
616 "Use low-latency RDTSCP instruction for CPU-based timers for mdrun execution; might need to be off when compiling for heterogeneous environments)"
619 mark_as_advanced(GMX_USE_RDTSCP)
621 macro(gmx_check_rdtscp)
622 if (CPU_DETECTION_FEATURES MATCHES "rdtscp")
624 set(RDTSCP_DETECTION_MESSAGE " - detected on the build host")
626 set(RDTSCP_DETECTION_MESSAGE " - not detected on the build host")
631 if (GMX_USE_RDTSCP STREQUAL "ON")
633 elseif(GMX_USE_RDTSCP STREQUAL "DETECT")
635 elseif(GMX_USE_RDTSCP STREQUAL "AUTO")
636 # If the user specified automated SIMD selection, that the choice
637 # is made based on detection on the build host. If so, then RDTSCP
638 # should be chosen the same way.
640 # If the user specified an AVX SIMD level (e.g. when
641 # cross-compiling GROMACS) then they will get our best guess, ie
642 # that in practice AVX mostly correlates with rdtscp (and anyway
643 # is only relevant in rather old x86 hardware).
644 if (GMX_SIMD STREQUAL "AUTO")
646 elseif (GMX_SIMD MATCHES "AVX")
650 gmx_check_if_changed(HAVE_RDTSCP_CHANGED HAVE_RDTSCP)
651 if (HAVE_RDTSCP_CHANGED)
653 message(STATUS "Enabling RDTSCP support${RDTSCP_DETECTION_MESSAGE}")
655 message(STATUS "Disabling RDTSCP support${RDTSCP_DETECTION_MESSAGE}")
659 include(gmxTestLargeFiles)
660 gmx_test_large_files(GMX_LARGEFILES)
662 include(gmxTestSignal)
663 gmx_test_sigusr1(HAVE_SIGUSR1)
665 include(gmxTestPipes)
666 gmx_test_pipes(HAVE_PIPES)
669 gmx_test_xdr(GMX_SYSTEM_XDR)
670 # Darwin has system XDR, but it uses a three-argument flavour of
671 # xdrproc_t that it guarantees will still work if you pass the normal
672 # two-argument xdr filters, but gcc 8 warns about the cast necessary
673 # to do that, so it's simpler to just use our own XDR library.
675 # TODO It would be better to craft a cmake test which fails if such
676 # XDR operations cause warnings, and succeeds otherwise, because it is
677 # generally preferable to use system libraries where possible.
678 if(NOT GMX_SYSTEM_XDR OR CMAKE_SYSTEM_NAME STREQUAL "Darwin")
679 set(GMX_INTERNAL_XDR 1)
683 ##################################################
684 # Process SIMD instruction settings
685 ##################################################
686 # This checks what flags to add in order to
687 # support the SIMD instructions we need, it sets
688 # correct defines for the SIMD instructions supported,
689 # and adds advanced options to control accuracy
690 # for SIMD math operations.
691 include(gmxManageSimd)
694 include(gmxManageCycleCounters)
695 gmx_manage_cycle_counters()
697 # Process QM/MM Settings
698 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
699 set(GMX_QMMM_GAUSSIAN 1)
700 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
701 set(GMX_QMMM_MOPAC 1)
702 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
703 set(GMX_QMMM_GAMESS 1)
704 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
706 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
709 gmx_invalid_option_value(GMX_QMMM_PROGRAM)
713 ##################################################
714 # Process FFT library settings
715 ##################################################
716 include(gmxManageFFTLibraries)
719 include(gmxManageLinearAlgebraLibraries)
721 include(gmxManagePluginSupport)
724 if(NOT GMX_VMD_PLUGIN_PATH)
729 # People might want to customize the default location for the DSSP binary
730 set(GMX_DSSP_PROGRAM_PATH "/usr/local/bin/dssp"
732 "The default location to use for the DSSP binary")
733 mark_as_advanced(GMX_DSSP_PROGRAM_PATH)
735 # Link real-time library for POSIX timers. The check for clock_gettime
736 # confirms the linkability of rt.
737 if(HAVE_TIME_H AND HAVE_UNISTD_H AND HAVE_CLOCK_GETTIME)
738 list(APPEND GMX_EXTRA_LIBRARIES rt)
741 # Math and thread libraries must often come after all others when linking...
743 list(APPEND GMX_PUBLIC_LIBRARIES m)
746 option(GMX_NACL "Configure for Native Client builds" OFF)
748 list(APPEND GMX_EXTRA_LIBRARIES nosys)
749 set(GMX_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -lnosys")
750 # TODO: Is this still necessary with the check for its presence?
754 mark_as_advanced(GMX_NACL)
757 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
758 "Path to swindirect.h")
759 include_directories(${COREWRAP_INCLUDE_DIR})
762 # Value of GMX_BUILD_HELP=AUTO tries to generate things, but will only
763 # produce warnings if that fails.
764 set(build_help_default AUTO)
765 if (SOURCE_IS_SOURCE_DISTRIBUTION OR CMAKE_CROSSCOMPILING)
766 set(build_help_default OFF)
768 gmx_option_trivalue(GMX_BUILD_HELP "Build completions automatically (requires that compiled binaries can be executed on the build host) and install man pages if built (requires building the 'man' target manually)" ${build_help_default})
769 mark_as_advanced(GMX_BUILD_HELP)
770 if (GMX_BUILD_HELP AND SOURCE_IS_SOURCE_DISTRIBUTION AND BUILD_IS_INSOURCE)
772 "Rebuilding shell completions or man pages is not supported for "
773 "in-source builds from a source distribution. "
774 "Set GMX_BUILD_HELP=OFF or do an out-of-source build to proceed.")
777 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
778 # these are set after everything else
779 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
780 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
781 set(CMAKE_SHARED_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
783 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
784 message("CMAKE_C_FLAGS: ${SIMD_C_FLAGS};${MPI_COMPILE_FLAGS};${EXTRA_C_FLAGS};${GMXC_CFLAGS}")
785 foreach(build_type ${build_types_with_explicit_flags})
786 message("CMAKE_C_FLAGS_${build_type}: ${GMXC_CFLAGS_${build_type}}")
788 message("CMAKE_CXX_FLAGS: ${SIMD_CXX_FLAGS};${MPI_COMPILE_FLAGS};${EXTRA_CXX_FLAGS};${GMXC_CXXFLAGS}")
789 foreach(build_type ${build_types_with_explicit_flags})
790 message("CMAKE_CXX_FLAGS_${build_type}: ${GMXC_CXXFLAGS_${build_type}}")
792 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
793 message("CMAKE_SHARED_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
796 ########################################################################
797 # Specify install locations
798 ########################################################################
799 # Use GNUInstallDirs to set paths on multiarch systems.
800 include(GNUInstallDirs)
802 set(GMX_INSTALL_DATASUBDIR "gromacs" CACHE STRING "Subdirectory for GROMACS data under CMAKE_INSTALL_DATADIR")
803 mark_as_advanced(GMX_INSTALL_DATASUBDIR)
805 # Internal convenience so we do not have to join two path segments in the code
806 set(GMX_INSTALL_GMXDATADIR ${CMAKE_INSTALL_DATADIR}/${GMX_INSTALL_DATASUBDIR})
808 # If the nesting level wrt. the installation root is changed,
809 # gromacs-config.cmake.cmakein needs to be adapted.
810 set(GMX_INSTALL_CMAKEDIR ${CMAKE_INSTALL_DATAROOTDIR}/cmake)
812 # TODO: Make GMXRC adapt if this is changed
813 set(GMX_INSTALL_PKGCONFIGDIR ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
814 set(GMX_INSTALL_OCLDIR ${GMX_INSTALL_GMXDATADIR}/opencl)
816 list(APPEND INSTALLED_HEADER_INCLUDE_DIRS ${CMAKE_INSTALL_INCLUDEDIR})
818 # Binary and library suffix options
819 include(gmxManageSuffixes)
821 ################################################################
822 # Shared library load path settings
823 ################################################################
824 if(NOT GMX_BUILD_SHARED_EXE)
826 set(CMAKE_SKIP_RPATH TRUE)
827 set(CMAKE_EXE_LINK_DYNAMIC_C_FLAGS) # remove -Wl,-Bdynamic
828 set(CMAKE_EXE_LINK_DYNAMIC_CXX_FLAGS)
830 # The build folder always has bin/ and lib/; if we are also going to
831 # install to lib/, then the installation RPATH works also in the build
832 # tree. This makes installation slightly faster (no need to rewrite the
833 # RPATHs), and makes the binaries in the build tree relocatable.
834 if(CMAKE_INSTALL_LIBDIR STREQUAL "lib")
835 set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
836 set(CMAKE_BUILD_WITH_INSTALL_NAME_DIR TRUE)
838 # Set the RPATH as relative to the executable location to make the
839 # binaries relocatable.
840 if(CMAKE_SYSTEM_NAME STREQUAL "Darwin") #Assume OS X >=10.5
841 set(CMAKE_INSTALL_RPATH "@loader_path/../${CMAKE_INSTALL_LIBDIR}")
842 set(CMAKE_INSTALL_NAME_DIR ${CMAKE_INSTALL_RPATH})
844 set(CMAKE_INSTALL_RPATH "\$ORIGIN/../${CMAKE_INSTALL_LIBDIR}")
846 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
847 set(CMAKE_MACOSX_RPATH 1)
850 #COPYING file: Only necessary for binary distributions.
851 #Simpler to always install.
852 install(FILES COPYING DESTINATION ${GMX_INSTALL_GMXDATADIR} COMPONENT data)
854 if (GMX_BUILD_FOR_COVERAGE)
855 # Code heavy with asserts makes conditional coverage close to useless metric,
856 # as by design most of the false branches are impossible to trigger in
857 # correctly functioning code. And the benefit of testing those that could
858 # be triggered by using an API against its specification isn't usually
860 add_definitions(-DNDEBUG -DGMX_DISABLE_ASSERTS)
864 include(tests/CheckTarget.cmake)
867 # TODO: Determine control flow and defaults for package installation and testing use cases.
868 # Ref: http://redmine.gromacs.org/issues/2896
869 option(GMX_PYTHON_PACKAGE "Configure gmxapi Python package" OFF)
870 mark_as_advanced(GMX_PYTHON_PACKAGE)
872 if (NOT GMX_BUILD_MDRUN_ONLY)
873 # Note: Though only documented as an output variable, PYTHON_EXECUTABLE is
874 # also effective as a CMake input variable to effectively hint the location
875 # of the Python interpreter. This may be helpful in environments with both
876 # Python 2 and Python 3 on the default PATH.
877 # Ref: https://cmake.org/cmake/help/latest/module/FindPythonInterp.html
878 if(FIND_PACKAGE_MESSAGE_DETAILS_PythonInterp)
879 # Keep quiet on subsequent runs of cmake
880 set(PythonInterp_FIND_QUIETLY ON)
882 # Older CMake versions might not search for Python newer than 3.7.
883 set(Python_ADDITIONAL_VERSIONS 3.8)
884 if(GMX_PYTHON_PACKAGE)
885 find_package(PythonInterp 3.5 REQUIRED)
886 # Note: PythonLibs will be found later by pybind11.
887 # TODO: (issue #2998) When CMake >= 3.12 is required, update detection.
888 # I.e. find_package(Python3 3.5 COMPONENTS Interpreter Development REQUIRED)
890 find_package(PythonInterp 3.5)
892 find_package(ImageMagick QUIET COMPONENTS convert)
893 include(gmxTestImageMagick)
894 GMX_TEST_IMAGEMAGICK(IMAGE_CONVERT_POSSIBLE)
895 # TODO: Resolve circular dependency between docs, gromacs, and python_packaging
896 add_subdirectory(docs)
897 add_subdirectory(share)
898 add_subdirectory(scripts)
900 add_subdirectory(src)
903 add_subdirectory(tests)
906 if(GMX_PYTHON_PACKAGE AND NOT GMX_BUILD_MDRUN_ONLY)
907 add_subdirectory(python_packaging)
910 gmx_cpack_write_config()
912 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
913 # Don't bother the user after the first configure pass.
914 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
915 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
917 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
919 #######################
921 #######################
922 CONFIGURE_FILE( "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
923 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
925 ###########################
926 ADD_CUSTOM_TARGET(uninstall
927 "${CMAKE_COMMAND}" -P
928 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
929 ###########################
930 set_directory_properties(PROPERTIES
931 ADDITIONAL_MAKE_CLEAN_FILES "install_manifest.txt")