2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2009,2010,2011,2012,2013 by the GROMACS development team.
5 # Copyright (c) 2014,2015,2016,2017,2018 by the GROMACS development team.
6 # Copyright (c) 2019,2020, by the GROMACS development team, led by
7 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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37 cmake_minimum_required(VERSION 3.9.6)
38 if(POLICY CMP0074) #3.12
39 cmake_policy(SET CMP0074 NEW)
41 cmake_policy(SET CMP0068 NEW) # From CMake-3.9
43 # CMake modules/macros are in a subdirectory to keep this file cleaner
44 # This needs to be set before project() in order to pick up toolchain files
45 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
47 if(CMAKE_SYSTEM_NAME STREQUAL "Darwin")
48 # Providing a default value >=10.9 helps to find modern C++ compatibility,
49 # such as by defaulting to the Clang libc++ instead of libstdc++.
50 set(CMAKE_OSX_DEPLOYMENT_TARGET 10.9 CACHE STRING
51 "OS X deployment target affects default SDK version and compiler flags."
53 # By default, limit the binary architecture to a single 64-bit build.
54 set(CMAKE_OSX_ARCHITECTURES x86_64 CACHE STRING
55 "OS X architecture affects the compatibility of the (potentially fat) binaries produced."
61 set(CMAKE_CXX_STANDARD 14)
62 set(CMAKE_CXX_STANDARD_REQUIRED ON)
63 set(CMAKE_CXX_EXTENSIONS OFF)
65 include(gmxManageCcache)
67 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
68 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
69 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
71 find_package(LibStdCpp)
73 # Set up common version variables, as well as general information about
74 # the build tree (whether the build is from a source package or from a git
75 # repository). Also declares a few functions that will be used for generating
76 # version info files later.
77 include(gmxBuildTreeInfo)
78 include(gmxVersionInfo)
80 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
81 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
83 if("${CMAKE_INSTALL_PREFIX}" STREQUAL "${CMAKE_BINARY_DIR}")
84 message(FATAL_ERROR "GROMACS cannot be installed into the build tree, choose a different location for CMAKE_INSTALL_PREFIX")
87 include(gmxBuildTypeReference)
88 include(gmxBuildTypeProfile)
89 include(gmxBuildTypeTSAN)
90 include(gmxBuildTypeASAN)
91 include(gmxBuildTypeMSAN)
92 include(gmxBuildTypeReleaseWithAssert)
94 if(NOT CMAKE_BUILD_TYPE)
95 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference RelWithAssert Profile TSAN ASAN MSAN." FORCE)
96 # Set the possible values of build type for cmake-gui
97 set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
98 "MinSizeRel" "RelWithDebInfo" "Reference" "RelWithAssert" "Profile" "TSAN" "ASAN" "MSAN")
100 if(CMAKE_CONFIGURATION_TYPES)
101 # Add appropriate GROMACS-specific build types for the Visual
102 # Studio generator (Debug, Release, MinSizeRel and RelWithDebInfo
103 # are already present by default).
104 list(APPEND CMAKE_CONFIGURATION_TYPES "RelWithAssert" "Reference")
105 list(REMOVE_DUPLICATES CMAKE_CONFIGURATION_TYPES)
106 set(CMAKE_CONFIGURATION_TYPES "${CMAKE_CONFIGURATION_TYPES}" CACHE STRING
107 "List of configuration types"
110 set(build_types_with_explicit_flags RELEASE DEBUG RELWITHDEBINFO RELWITHASSERT MINSIZEREL PROFILE)
112 set_property(GLOBAL PROPERTY FIND_LIBRARY_USE_LIB64_PATHS ON)
114 include(gmxCTestUtilities)
117 include(gmxCPackUtilities)
120 # Variables that accumulate stuff influencing the installed headers
121 set(INSTALLED_HEADER_INCLUDE_DIRS "")
122 set(INSTALLED_HEADER_DEFINITIONS "")
124 ########################################################################
125 # Global non-cache variables for implementing the build system
126 ########################################################################
128 # These variables collect libraries that GROMACS requires for
129 # linking. They should be appended to with list(APPEND ${name}
130 # new-library) calls. They are:
131 # - Libraries that are required for libgromacs (only)
132 set(GMX_EXTRA_LIBRARIES "")
133 # - Libraries that are required for all code in the repository
134 set(GMX_COMMON_LIBRARIES "")
135 # - Libraries that all code linked against libgromacs needs
136 # (i.e., something that is exposed in installed headers).
137 set(GMX_PUBLIC_LIBRARIES "")
139 ########################################################################
140 # Check and warn if cache generated on a different host is being reused
141 ########################################################################
143 execute_process(COMMAND hostname
144 OUTPUT_VARIABLE TMP_HOSTNAME
145 OUTPUT_STRIP_TRAILING_WHITESPACE)
146 # Only check for host name if not running in a CI environment, as the cache might
147 # be reused there between different machines in different stages
148 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}"
149 AND NOT DEFINED ENV{CI_JOB_ID})
151 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
152 is being reused! This could lead to inconsistencies; therefore, it is
153 recommended to regenerate the cache!")
155 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
156 "Hostname of the machine where the cache was generated.")
159 ########################################################################
160 # Detect architecture before setting options so we can alter defaults
161 ########################################################################
162 # Detect the architecture the compiler is targetting, detect
163 # SIMD instructions possibilities on that hardware, suggest SIMD instruction set
164 # to use if none is specified, and populate the cache option for CPU
166 include(gmxDetectTargetArchitecture)
167 gmx_detect_target_architecture()
169 ########################################################################
170 # User input options #
171 ########################################################################
172 include(gmxOptionUtilities)
174 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
176 # Fujitsu only has SIMD in double precision, so this will be faster
177 gmx_set_boolean(GMX_DOUBLE_DEFAULT GMX_TARGET_FUJITSU_SPARC64)
178 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" ${GMX_DOUBLE_DEFAULT})
179 option(GMX_RELAXED_DOUBLE_PRECISION "Accept single precision 1/sqrt(x) when using Fujitsu HPC-ACE SIMD" OFF)
180 mark_as_advanced(GMX_RELAXED_DOUBLE_PRECISION)
182 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
183 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
184 gmx_dependent_option(
186 "Enable MPI_IN_PLACE for MPIs that have it defined"
189 mark_as_advanced(GMX_MPI_IN_PLACE)
191 option(GMX_MIMIC "Enable MiMiC QM/MM interface (CPMD is required)" OFF)
193 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
194 mark_as_advanced(GMX_FAHCORE)
196 option(GMX_COOL_QUOTES "Enable GROMACS cool quotes" ON)
197 mark_as_advanced(GMX_COOL_QUOTES)
198 gmx_add_cache_dependency(GMX_COOL_QUOTES BOOL "NOT GMX_FAHCORE" OFF)
200 option(GMX_USE_OPENCL "Enable OpenCL acceleration" OFF)
202 option(GMX_INSTALL_LEGACY_API "Install legacy headers" OFF)
204 # The earliest version of the CUDA toolkit that supports c++14 is 9.0
205 set(REQUIRED_CUDA_VERSION 9.0)
206 set(REQUIRED_CUDA_COMPUTE_CAPABILITY 3.0)
208 # OpenCL required version: 1.2 or newer
209 set(REQUIRED_OPENCL_MIN_VERSION_MAJOR 1)
210 set(REQUIRED_OPENCL_MIN_VERSION_MINOR 2)
211 set(REQUIRED_OPENCL_MIN_VERSION ${REQUIRED_OPENCL_MIN_VERSION_MAJOR}.${REQUIRED_OPENCL_MIN_VERSION_MINOR})
213 if(NOT GMX_USE_OPENCL)
214 # CUDA detection is done only if GMX_USE_OPENCL is OFF.
215 include(gmxManageGPU)
216 set(GMX_USE_CUDA ${GMX_GPU})
218 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_CUDA")
220 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_NONE")
223 #Now the OpenCL path (for both AMD and NVIDIA)
225 include(gmxManageOpenCL)
226 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_OPENCL")
228 message(FATAL_ERROR "OpenCL requested but GPU option is not enabled (try -DGMX_GPU=on) ")
232 gmx_option_multichoice(
234 "SIMD instruction set for CPU kernels and compiler optimization"
236 AUTO None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 AVX2_128 AVX_512 AVX_512_KNL MIC ARM_NEON ARM_NEON_ASIMD IBM_VMX IBM_VSX Sparc64_HPC_ACE Reference)
239 set(GMX_FFT_LIBRARY_DEFAULT "mkl")
241 set(GMX_FFT_LIBRARY_DEFAULT "fftw3")
244 gmx_option_multichoice(
247 "${GMX_FFT_LIBRARY_DEFAULT}"
248 fftw3 mkl "fftpack[built-in]")
249 gmx_dependent_option(
251 "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack."
253 "GMX_FFT_LIBRARY STREQUAL FFTW3")
254 gmx_dependent_option(
255 GMX_DISABLE_FFTW_MEASURE
256 "Do not optimize FFTW setups (not needed with SSE)"
258 "GMX_FFT_LIBRARY STREQUAL FFTW3")
259 mark_as_advanced(GMX_BUILD_OWN_FFTW)
260 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
262 gmx_option_multichoice(
264 "QM package for QM/MM"
266 none gaussian mopac gamess orca)
268 gmx_dependent_cache_variable(GMX_SIMD_REF_FLOAT_WIDTH "Reference SIMD single precision width" STRING "4" "GMX_SIMD STREQUAL REFERENCE")
269 gmx_dependent_cache_variable(GMX_SIMD_REF_DOUBLE_WIDTH "Reference SIMD double precision width" STRING "2" "GMX_SIMD STREQUAL REFERENCE")
271 # This should be moved to a separate NBNXN cmake module when that code is cleaned up and modularized
273 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
274 mark_as_advanced(GMX_BROKEN_CALLOC)
276 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
278 option(GMX_USE_TNG "Use the TNG library for trajectory I/O" ON)
280 option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
282 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
283 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
285 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
286 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
288 option(GMX_BUILD_FOR_COVERAGE
289 "Tune build for better code coverage metrics (e.g., disable asserts)"
291 mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
293 option(GMX_DEVELOPER_BUILD
294 "Enable Developer convenience features: always build unit-tests"
296 mark_as_advanced(GMX_DEVELOPER_BUILD)
298 gmx_set_boolean(GMX_COMPILER_WARNINGS_DEFAULT "NOT SOURCE_IS_SOURCE_DISTRIBUTION")
299 option(GMX_COMPILER_WARNINGS
300 "Enable a default set of compiler warnings"
301 ${GMX_COMPILER_WARNINGS_DEFAULT})
302 mark_as_advanced(GMX_COMPILER_WARNINGS)
303 # Always turn on compiler warnings with a developer build.
304 gmx_add_cache_dependency(GMX_COMPILER_WARNINGS BOOL "NOT GMX_DEVELOPER_BUILD" ON)
306 option(GMX_BUILD_SHARED_EXE
307 "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."
309 mark_as_advanced(GMX_BUILD_SHARED_EXE)
311 option(GMX_PHYSICAL_VALIDATION
312 "Include physical validation tests in ctest environment. These can then be called using 'make check-phys' or
313 'make check-all'. Warning: Running the physical validation tests takes significantly more time than other tests!"
315 mark_as_advanced(GMX_PHYSICAL_VALIDATION)
317 ######################################################################
318 # Detect OpenMP support
319 ######################################################################
320 # The OpenMP detection _must_ come before tests for other CFLAGS.
321 include(gmxManageOpenMP)
325 ######################################################################
327 # These need to be done early (before further tests).
328 #####################################################################
333 # These variables should be used for CMake-style lists (ie. separated
334 # by semicolons) of additional compiler flags which are not generated
335 # in gmxCFlags nor are SIMD or MPI related.
337 # TODO These variables should be consolidated into
338 # EXTRA_COMPILER_FLAGS so that we we don't perpetrate bugs where
339 # things that work in C compilation (e.g. merging from old branches)
340 # might not also work for C++ compilation.
341 set(EXTRA_C_FLAGS "")
342 set(EXTRA_CXX_FLAGS "")
344 # Run through a number of tests for buggy compilers and other issues
345 include(gmxTestCompilerProblems)
346 gmx_test_compiler_problems()
348 # Implement double-precision option. This is complicated because we
349 # need installed headers to use the precision mode of the build that
350 # produced the library, but cannot use config.h in that case. We also
351 # want such variables to always have a definition, because #if is more
352 # robust than #ifdef. So, we put this value on the compiler command
355 # GMX_RELAXED_DOUBLE_PRECISION does not need to be handled here,
356 # because no installed header needs it
358 set(GMX_DOUBLE_VALUE 1)
360 set(GMX_DOUBLE_VALUE 0)
362 add_definitions(-DGMX_DOUBLE=${GMX_DOUBLE_VALUE})
363 list(APPEND INSTALLED_HEADER_DEFINITIONS "-DGMX_DOUBLE=${GMX_DOUBLE_VALUE}")
365 option(GMX_IMD "Enable Interactive Molecular Dynamics (IMD) sessions, e.g. with VMD" ON)
366 if(GMX_IMD AND WIN32)
367 list(APPEND GMX_EXTRA_LIBRARIES "wsock32")
372 ########################################################################
373 # Basic system tests (standard libraries, headers, functions, types) #
374 ########################################################################
375 include(CheckIncludeFiles)
376 include(CheckIncludeFileCXX)
377 check_include_files(unistd.h HAVE_UNISTD_H)
378 check_include_files(pwd.h HAVE_PWD_H)
379 check_include_files(dirent.h HAVE_DIRENT_H)
380 check_include_files(time.h HAVE_TIME_H)
381 check_include_files(sys/time.h HAVE_SYS_TIME_H)
382 check_include_files(io.h HAVE_IO_H)
383 check_include_files(sched.h HAVE_SCHED_H)
384 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
386 include(CheckCXXSymbolExists)
387 check_cxx_symbol_exists(gettimeofday sys/time.h HAVE_GETTIMEOFDAY)
388 check_cxx_symbol_exists(sysconf unistd.h HAVE_SYSCONF)
389 check_cxx_symbol_exists(nice unistd.h HAVE_NICE)
390 check_cxx_symbol_exists(fsync unistd.h HAVE_FSYNC)
391 check_cxx_symbol_exists(_fileno stdio.h HAVE__FILENO)
392 check_cxx_symbol_exists(fileno stdio.h HAVE_FILENO)
393 check_cxx_symbol_exists(_commit io.h HAVE__COMMIT)
394 check_cxx_symbol_exists(sigaction signal.h HAVE_SIGACTION)
396 # We cannot check for the __builtins as symbols, but check if code compiles
397 check_cxx_source_compiles("int main(){ return __builtin_clz(1);}" HAVE_BUILTIN_CLZ)
398 check_cxx_source_compiles("int main(){ return __builtin_clzll(1);}" HAVE_BUILTIN_CLZLL)
400 check_cxx_source_compiles("#include <intrin.h>\n int main(){unsigned long r;unsigned long i=1;_BitScanReverse(&r,i);return r;}" HAVE_BITSCANREVERSE)
401 check_cxx_source_compiles("#include <intrin.h>\n int main(){unsigned long r;unsigned __int64 i=1;_BitScanReverse(&r,i);return r;}" HAVE_BITSCANREVERSE64)
402 elseif(CMAKE_CXX_COMPILER_ID MATCHES "XL")
403 check_cxx_source_compiles("int main(){ return __cntlz4(1);}" HAVE_CNTLZ4)
404 check_cxx_source_compiles("int main(){ return __cntlz8(1);}" HAVE_CNTLZ8)
407 include(CheckLibraryExists)
408 find_library(HAVE_LIBM m)
409 mark_as_advanced(HAVE_LIBM)
410 check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME)
411 check_library_exists(m feenableexcept "" HAVE_FEENABLEEXCEPT)
412 check_library_exists(m fedisableexcept "" HAVE_FEDISABLEEXCEPT)
414 include(TestSchedAffinity)
415 test_sched_affinity(HAVE_SCHED_AFFINITY)
417 # Aligned memory allocation. We need to check for both mm_malloc(),
418 # posix_memalign(), memalign(), and on windows also _aligned_malloc()
419 include(gmxTestMMMalloc)
420 gmx_test_mm_malloc(HAVE__MM_MALLOC)
421 check_cxx_symbol_exists(posix_memalign stdlib.h HAVE_POSIX_MEMALIGN)
422 check_cxx_symbol_exists(memalign stdlib.h HAVE_MEMALIGN)
424 # No need to waste time on this test on platforms where it will never be true
425 check_cxx_symbol_exists(_aligned_malloc stdlib.h HAVE__ALIGNED_MALLOC)
428 include(TestBigEndian)
429 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
431 gmx_set_boolean(GMX_USE_NICE "HAVE_UNISTD_H AND HAVE_NICE")
433 # Management of GROMACS options for specific toolchains should go
434 # here. Because the initial settings for some of the main options have
435 # already happened, but things like library detection and MPI compiler
436 # feature detection have not, the docstrings for any over-rides of
437 # GROMACS defaults or user settings will make sense. Also, any
438 # toolchain-related reasons for choosing whether to detect various
439 # things can be sorted out now, before the detection takes place.
440 if(GMX_TARGET_FUJITSU_SPARC64)
441 include(gmxManageFujitsuSparc64)
444 ########################################################################
445 #Process MPI settings
446 ########################################################################
447 include(gmxManageMPI)
449 ########################################################################
450 #Process MiMiC settings
451 ########################################################################
452 include(gmxManageMimic)
454 ########################################################################
455 #Process shared/static library settings
456 ########################################################################
457 include(gmxManageSharedLibraries)
460 ########################################################################
461 # Find external packages #
462 ########################################################################
464 # Unconditionally find the package, as it is also required for unit
465 # tests. This exports LIBXML2_FOUND, which we should not use because
466 # it does not tell us that linking will succeed. Instead, we test that
468 #if(DEFINED LIBXML2_LIBRARIES)
469 # set(LibXml2_FIND_QUIETLY TRUE)
471 #find_package(LibXml2)
472 #include(gmxTestLibXml2)
473 #gmx_test_libxml2(HAVE_LIBXML2)
474 #option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${HAVE_LIBXML2})
476 #mark_as_advanced(GMX_XML)
477 # Don't actually do anything, since libxml2 is currently not used by libgromacs
478 #if(GMX_XML AND NOT HAVE_LIBXML2)
479 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
482 # include_directories(${LIBXML2_INCLUDE_DIR})
483 # set(PKG_XML libxml-2.0)
484 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
489 "Use hwloc portable hardware locality library"
493 # Find quietly the second time.
494 if (HWLOC_FIND_QUIETLY_AFTER_FIRST_RUN)
495 set(HWLOC_FIND_QUIETLY TRUE)
497 find_package(HWLOC 1.5)
500 if (HWLOC_LIBRARIES MATCHES ".a$")
501 set(_STATIC_HWLOC TRUE)
504 gmx_check_if_changed(HWLOC_FOUND_CHANGED HWLOC_FOUND)
505 if (_STATIC_HWLOC AND HWLOC_FOUND_CHANGED AND NOT GMX_HWLOC_FORCE)
506 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.")
507 set(GMX_USE_HWLOC OFF)
509 set(GMX_USE_HWLOC ON)
513 include_directories(SYSTEM ${HWLOC_INCLUDE_DIRS})
514 list(APPEND GMX_EXTRA_LIBRARIES ${HWLOC_LIBRARIES})
516 elseif(GMX_HWLOC_FORCE)
517 message(FATAL_ERROR "HWLOC package support required, but not found.")
520 set(HWLOC_FIND_QUIETLY_AFTER_FIRST_RUN TRUE CACHE INTERNAL "Be quiet during future attempts to find HWLOC")
523 option(GMX_EXTERNAL_TINYXML2 "Use external TinyXML-2 instead of compiling the version bundled with GROMACS." OFF)
524 mark_as_advanced(GMX_EXTERNAL_TINYXML2)
525 if(GMX_EXTERNAL_TINYXML2)
526 # Find an external TinyXML-2 library.
527 find_package(TinyXML-2 3.0.0)
528 set(HAVE_TINYXML2 ${TinyXML2_FOUND})
529 if(NOT HAVE_TINYXML2)
530 message(FATAL_ERROR "External TinyXML-2 could not be found, please adjust your search paths")
534 option(GMX_EXTRAE "Add support for tracing using EXTRAE" OFF)
535 mark_as_advanced(GMX_EXTRAE)
540 include_directories(SYSTEM ${EXTRAE_INCLUDE_DIR})
543 message(FATAL_ERROR "EXTRAE library was not found. Please add the correct path to CMAKE_PREFIX_PATH")
547 option(GMX_X11 "Use X window system" OFF)
550 # X11 includes/libraries are only set in the ngmx subdirectory!
553 "X11 include files and/or libraries were not found. "
554 "Set GMX_X11=OFF to compile without X11 support. "
555 "gmx view will not be available.")
557 include_directories(SYSTEM ${X11_INCLUDE_DIR})
561 # Enable core threading facilities
562 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include")
564 # enable MPI functions
566 set(MPI_IN_PLACE_EXISTS 1)
568 # If atomics are manually disabled a define is needed because atomics.h doesn't depend on config.h
569 if (TMPI_ATOMICS_DISABLED)
570 add_definitions(-DTMPI_ATOMICS_DISABLED)
573 include(gmxManageTNG)
575 include(gmxManageLmfit)
578 # now that we have detected the dependencies, do the second configure pass
581 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_CUDA_CLANG_LINK_LIBS})
582 link_directories("${GMX_CUDA_CLANG_LINK_DIRS}")
591 set(GMX_NATIVE_WINDOWS 1)
592 # This makes windows.h not declare min/max as macros that would break
593 # C++ code using std::min/std::max.
594 add_definitions(-DNOMINMAX)
597 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING" ON)
598 mark_as_advanced(GMX_BUILD_UNITTESTS)
599 gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF)
601 ########################################################################
602 # Our own GROMACS tests
603 ########################################################################
605 include_directories(BEFORE ${CMAKE_SOURCE_DIR}/src)
606 # Required for config.h, maybe should only be set in src/CMakeLists.txt
607 include_directories(BEFORE ${CMAKE_BINARY_DIR}/src)
609 include(gmxTestInlineASM)
610 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
612 include(gmxSetBuildInformation)
613 gmx_set_build_information()
615 gmx_option_multichoice(
617 "Use low-latency RDTSCP instruction for CPU-based timers for mdrun execution; might need to be off when compiling for heterogeneous environments)"
620 mark_as_advanced(GMX_USE_RDTSCP)
622 macro(gmx_check_rdtscp)
623 if (CPU_DETECTION_FEATURES MATCHES "rdtscp")
625 set(RDTSCP_DETECTION_MESSAGE " - detected on the build host")
627 set(RDTSCP_DETECTION_MESSAGE " - not detected on the build host")
632 if (GMX_USE_RDTSCP STREQUAL "ON")
634 elseif(GMX_USE_RDTSCP STREQUAL "DETECT")
636 elseif(GMX_USE_RDTSCP STREQUAL "AUTO")
637 # If the user specified automated SIMD selection, that the choice
638 # is made based on detection on the build host. If so, then RDTSCP
639 # should be chosen the same way.
641 # If the user specified an AVX SIMD level (e.g. when
642 # cross-compiling GROMACS) then they will get our best guess, ie
643 # that in practice AVX mostly correlates with rdtscp (and anyway
644 # is only relevant in rather old x86 hardware).
645 if (GMX_SIMD STREQUAL "AUTO")
647 elseif (GMX_SIMD MATCHES "AVX")
651 gmx_check_if_changed(HAVE_RDTSCP_CHANGED HAVE_RDTSCP)
652 if (HAVE_RDTSCP_CHANGED)
654 message(STATUS "Enabling RDTSCP support${RDTSCP_DETECTION_MESSAGE}")
656 message(STATUS "Disabling RDTSCP support${RDTSCP_DETECTION_MESSAGE}")
660 include(gmxTestLargeFiles)
661 gmx_test_large_files(GMX_LARGEFILES)
663 include(gmxTestSignal)
664 gmx_test_sigusr1(HAVE_SIGUSR1)
666 include(gmxTestPipes)
667 gmx_test_pipes(HAVE_PIPES)
670 gmx_test_xdr(GMX_SYSTEM_XDR)
671 # Darwin has system XDR, but it uses a three-argument flavour of
672 # xdrproc_t that it guarantees will still work if you pass the normal
673 # two-argument xdr filters, but gcc 8 warns about the cast necessary
674 # to do that, so it's simpler to just use our own XDR library.
676 # TODO It would be better to craft a cmake test which fails if such
677 # XDR operations cause warnings, and succeeds otherwise, because it is
678 # generally preferable to use system libraries where possible.
679 if(NOT GMX_SYSTEM_XDR OR CMAKE_SYSTEM_NAME STREQUAL "Darwin")
680 set(GMX_INTERNAL_XDR 1)
684 ##################################################
685 # Process SIMD instruction settings
686 ##################################################
687 # This checks what flags to add in order to
688 # support the SIMD instructions we need, it sets
689 # correct defines for the SIMD instructions supported,
690 # and adds advanced options to control accuracy
691 # for SIMD math operations.
692 include(gmxManageSimd)
695 # Process QM/MM Settings
696 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
697 set(GMX_QMMM_GAUSSIAN 1)
698 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
699 set(GMX_QMMM_MOPAC 1)
700 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
701 set(GMX_QMMM_GAMESS 1)
702 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
704 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
707 gmx_invalid_option_value(GMX_QMMM_PROGRAM)
711 ##################################################
712 # Process FFT library settings
713 ##################################################
714 include(gmxManageFFTLibraries)
717 include(gmxManageLinearAlgebraLibraries)
719 include(gmxManagePluginSupport)
722 if(NOT GMX_VMD_PLUGIN_PATH)
727 # Link real-time library for POSIX timers. The check for clock_gettime
728 # confirms the linkability of rt.
729 if(HAVE_TIME_H AND HAVE_UNISTD_H AND HAVE_CLOCK_GETTIME)
730 list(APPEND GMX_EXTRA_LIBRARIES rt)
733 # Math and thread libraries must often come after all others when linking...
735 list(APPEND GMX_PUBLIC_LIBRARIES m)
738 option(GMX_NACL "Configure for Native Client builds" OFF)
740 list(APPEND GMX_EXTRA_LIBRARIES nosys)
741 set(GMX_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -lnosys")
742 # TODO: Is this still necessary with the check for its presence?
746 mark_as_advanced(GMX_NACL)
749 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
750 "Path to swindirect.h")
751 include_directories(${COREWRAP_INCLUDE_DIR})
754 # Value of GMX_BUILD_HELP=AUTO tries to generate things, but will only
755 # produce warnings if that fails.
756 set(build_help_default AUTO)
757 if (SOURCE_IS_SOURCE_DISTRIBUTION OR CMAKE_CROSSCOMPILING)
758 set(build_help_default OFF)
760 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)" ${build_help_default})
761 mark_as_advanced(GMX_BUILD_HELP)
762 if (GMX_BUILD_HELP AND SOURCE_IS_SOURCE_DISTRIBUTION AND BUILD_IS_INSOURCE)
764 "Rebuilding shell completions or man pages is not supported for "
765 "in-source builds from a source distribution. "
766 "Set GMX_BUILD_HELP=OFF or do an out-of-source build to proceed.")
769 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
770 # these are set after everything else
771 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
772 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
773 set(CMAKE_SHARED_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
775 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
776 message("CMAKE_C_FLAGS: ${SIMD_C_FLAGS};${MPI_COMPILE_FLAGS};${EXTRA_C_FLAGS};${GMXC_CFLAGS}")
777 foreach(build_type ${build_types_with_explicit_flags})
778 message("CMAKE_C_FLAGS_${build_type}: ${GMXC_CFLAGS_${build_type}}")
780 message("CMAKE_CXX_FLAGS: ${SIMD_CXX_FLAGS};${MPI_COMPILE_FLAGS};${EXTRA_CXX_FLAGS};${GMXC_CXXFLAGS}")
781 foreach(build_type ${build_types_with_explicit_flags})
782 message("CMAKE_CXX_FLAGS_${build_type}: ${GMXC_CXXFLAGS_${build_type}}")
784 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
785 message("CMAKE_SHARED_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
788 ########################################################################
789 # Specify install locations
790 ########################################################################
791 # Use GNUInstallDirs to set paths on multiarch systems.
792 include(GNUInstallDirs)
794 set(GMX_INSTALL_DATASUBDIR "gromacs" CACHE STRING "Subdirectory for GROMACS data under CMAKE_INSTALL_DATADIR")
795 mark_as_advanced(GMX_INSTALL_DATASUBDIR)
797 # Internal convenience so we do not have to join two path segments in the code
798 set(GMX_INSTALL_GMXDATADIR ${CMAKE_INSTALL_DATADIR}/${GMX_INSTALL_DATASUBDIR})
800 # If the nesting level wrt. the installation root is changed,
801 # gromacs-config.cmake.cmakein needs to be adapted.
802 set(GMX_INSTALL_CMAKEDIR ${CMAKE_INSTALL_DATAROOTDIR}/cmake)
804 # TODO: Make GMXRC adapt if this is changed
805 set(GMX_INSTALL_PKGCONFIGDIR ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
806 set(GMX_INSTALL_OCLDIR ${GMX_INSTALL_GMXDATADIR}/opencl)
808 list(APPEND INSTALLED_HEADER_INCLUDE_DIRS ${CMAKE_INSTALL_INCLUDEDIR})
810 # Binary and library suffix options
811 include(gmxManageSuffixes)
813 ################################################################
814 # Shared library load path settings
815 ################################################################
816 if(NOT GMX_BUILD_SHARED_EXE)
818 set(CMAKE_SKIP_RPATH TRUE)
819 set(CMAKE_EXE_LINK_DYNAMIC_C_FLAGS) # remove -Wl,-Bdynamic
820 set(CMAKE_EXE_LINK_DYNAMIC_CXX_FLAGS)
822 # The build folder always has bin/ and lib/; if we are also going to
823 # install to lib/, then the installation RPATH works also in the build
824 # tree. This makes installation slightly faster (no need to rewrite the
825 # RPATHs), and makes the binaries in the build tree relocatable.
826 if(CMAKE_INSTALL_LIBDIR STREQUAL "lib")
827 set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
828 set(CMAKE_BUILD_WITH_INSTALL_NAME_DIR TRUE)
830 # Set the RPATH as relative to the executable location to make the
831 # binaries relocatable.
832 if(CMAKE_SYSTEM_NAME STREQUAL "Darwin") #Assume OS X >=10.5
833 set(CMAKE_INSTALL_RPATH "@loader_path/../${CMAKE_INSTALL_LIBDIR}")
834 set(CMAKE_INSTALL_NAME_DIR ${CMAKE_INSTALL_RPATH})
836 set(CMAKE_INSTALL_RPATH "\$ORIGIN/../${CMAKE_INSTALL_LIBDIR}")
838 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
839 set(CMAKE_MACOSX_RPATH 1)
842 #COPYING file: Only necessary for binary distributions.
843 #Simpler to always install.
844 install(FILES COPYING DESTINATION ${GMX_INSTALL_GMXDATADIR} COMPONENT data)
846 if (GMX_BUILD_FOR_COVERAGE)
847 # Code heavy with asserts makes conditional coverage close to useless metric,
848 # as by design most of the false branches are impossible to trigger in
849 # correctly functioning code. And the benefit of testing those that could
850 # be triggered by using an API against its specification isn't usually
852 add_definitions(-DNDEBUG -DGMX_DISABLE_ASSERTS)
856 include(tests/CheckTarget.cmake)
859 # TODO: Determine control flow and defaults for package installation and testing use cases.
860 # Ref: http://redmine.gromacs.org/issues/2896
861 option(GMX_PYTHON_PACKAGE "Configure gmxapi Python package" OFF)
862 mark_as_advanced(GMX_PYTHON_PACKAGE)
864 if (NOT GMX_BUILD_MDRUN_ONLY)
865 # Note: Though only documented as an output variable, PYTHON_EXECUTABLE is
866 # also effective as a CMake input variable to effectively hint the location
867 # of the Python interpreter. This may be helpful in environments with both
868 # Python 2 and Python 3 on the default PATH.
869 # Ref: https://cmake.org/cmake/help/latest/module/FindPythonInterp.html
870 if(FIND_PACKAGE_MESSAGE_DETAILS_PythonInterp)
871 # Keep quiet on subsequent runs of cmake
872 set(PythonInterp_FIND_QUIETLY ON)
874 # Older CMake versions might not search for Python newer than 3.7.
875 set(Python_ADDITIONAL_VERSIONS 3.8)
876 if(GMX_PYTHON_PACKAGE)
877 find_package(PythonInterp 3.5 REQUIRED)
878 # Note: PythonLibs will be found later by pybind11.
879 # TODO: (issue #2998) When CMake >= 3.12 is required, update detection.
880 # I.e. find_package(Python3 3.5 COMPONENTS Interpreter Development REQUIRED)
882 find_package(PythonInterp 3.5)
884 find_package(ImageMagick QUIET COMPONENTS convert)
885 include(gmxTestImageMagick)
886 GMX_TEST_IMAGEMAGICK(IMAGE_CONVERT_POSSIBLE)
887 # TODO: Resolve circular dependency between docs, gromacs, and python_packaging
888 add_subdirectory(docs)
889 add_subdirectory(share)
890 add_subdirectory(scripts)
892 add_subdirectory(src)
895 add_subdirectory(tests)
898 if(GMX_PYTHON_PACKAGE AND NOT GMX_BUILD_MDRUN_ONLY)
899 add_subdirectory(python_packaging)
902 gmx_cpack_write_config()
904 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
905 # Don't bother the user after the first configure pass.
906 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
907 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
909 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
911 #######################
913 #######################
914 CONFIGURE_FILE( "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
915 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
917 ###########################
918 ADD_CUSTOM_TARGET(uninstall
919 "${CMAKE_COMMAND}" -P
920 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
921 ###########################
922 set_directory_properties(PROPERTIES
923 ADDITIONAL_MAKE_CLEAN_FILES "install_manifest.txt")