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,
8 # and including many others, as listed in the AUTHORS file in the
9 # top-level source directory and at http://www.gromacs.org.
11 # GROMACS is free software; you can redistribute it and/or
12 # modify it under the terms of the GNU Lesser General Public License
13 # as published by the Free Software Foundation; either version 2.1
14 # of the License, or (at your option) any later version.
16 # GROMACS is distributed in the hope that it will be useful,
17 # but WITHOUT ANY WARRANTY; without even the implied warranty of
18 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 # Lesser General Public License for more details.
21 # You should have received a copy of the GNU Lesser General Public
22 # License along with GROMACS; if not, see
23 # http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 # If you want to redistribute modifications to GROMACS, please
27 # consider that scientific software is very special. Version
28 # control is crucial - bugs must be traceable. We will be happy to
29 # consider code for inclusion in the official distribution, but
30 # derived work must not be called official GROMACS. Details are found
31 # in the README & COPYING files - if they are missing, get the
32 # official version at http://www.gromacs.org.
34 # To help us fund GROMACS development, we humbly ask that you cite
35 # the research papers on the package. Check out http://www.gromacs.org.
37 cmake_minimum_required(VERSION 3.13)
38 cmake_policy(SET CMP0074 NEW) # From CMake 3.12
39 cmake_policy(SET CMP0068 NEW) # From CMake-3.9
41 # CMake modules/macros are in a subdirectory to keep this file cleaner
42 # This needs to be set before project() in order to pick up toolchain files
43 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
45 if(CMAKE_SYSTEM_NAME STREQUAL "Darwin")
46 # Providing a default value >=10.9 helps to find modern C++ compatibility,
47 # such as by defaulting to the Clang libc++ instead of libstdc++.
48 set(CMAKE_OSX_DEPLOYMENT_TARGET 10.9 CACHE STRING
49 "OS X deployment target affects default SDK version and compiler flags."
51 # By default, limit the binary architecture to a single 64-bit build.
52 set(CMAKE_OSX_ARCHITECTURES x86_64 CACHE STRING
53 "OS X architecture affects the compatibility of the (potentially fat) binaries produced."
59 set(CMAKE_CXX_STANDARD 14)
60 set(CMAKE_CXX_STANDARD_REQUIRED ON)
61 set(CMAKE_CXX_EXTENSIONS OFF)
63 include(gmxManageCcache)
65 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
66 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
67 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
69 find_package(LibStdCpp)
71 # Set up common version variables, as well as general information about
72 # the build tree (whether the build is from a source package or from a git
73 # repository). Also declares a few functions that will be used for generating
74 # version info files later.
75 include(gmxBuildTreeInfo)
76 include(gmxVersionInfo)
78 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
79 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
81 if("${CMAKE_INSTALL_PREFIX}" STREQUAL "${CMAKE_BINARY_DIR}")
82 message(FATAL_ERROR "GROMACS cannot be installed into the build tree, choose a different location for CMAKE_INSTALL_PREFIX")
85 include(gmxBuildTypeReference)
86 include(gmxBuildTypeProfile)
87 include(gmxBuildTypeTSAN)
88 include(gmxBuildTypeASAN)
89 include(gmxBuildTypeMSAN)
90 include(gmxBuildTypeReleaseWithAssert)
92 if(NOT CMAKE_BUILD_TYPE)
93 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference RelWithAssert Profile TSAN ASAN MSAN." FORCE)
94 # Set the possible values of build type for cmake-gui
95 set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
96 "MinSizeRel" "RelWithDebInfo" "Reference" "RelWithAssert" "Profile" "TSAN" "ASAN" "MSAN")
98 if(CMAKE_CONFIGURATION_TYPES)
99 # Add appropriate GROMACS-specific build types for the Visual
100 # Studio generator (Debug, Release, MinSizeRel and RelWithDebInfo
101 # are already present by default).
102 list(APPEND CMAKE_CONFIGURATION_TYPES "RelWithAssert" "Reference")
103 list(REMOVE_DUPLICATES CMAKE_CONFIGURATION_TYPES)
104 set(CMAKE_CONFIGURATION_TYPES "${CMAKE_CONFIGURATION_TYPES}" CACHE STRING
105 "List of configuration types"
108 set(build_types_with_explicit_flags RELEASE DEBUG RELWITHDEBINFO RELWITHASSERT MINSIZEREL PROFILE)
110 set_property(GLOBAL PROPERTY FIND_LIBRARY_USE_LIB64_PATHS ON)
112 include(gmxCTestUtilities)
115 include(gmxCPackUtilities)
118 # Variables that accumulate stuff influencing the installed headers
119 set(INSTALLED_HEADER_INCLUDE_DIRS "")
120 set(INSTALLED_HEADER_DEFINITIONS "")
122 ########################################################################
123 # Global non-cache variables for implementing the build system
124 ########################################################################
126 # These variables collect libraries that GROMACS requires for
127 # linking. They should be appended to with list(APPEND ${name}
128 # new-library) calls. They are:
129 # - Libraries that are required for libgromacs (only)
130 set(GMX_EXTRA_LIBRARIES "")
131 # - Libraries that are required for all code in the repository
132 set(GMX_COMMON_LIBRARIES "")
133 # - Libraries that all code linked against libgromacs needs
134 # (i.e., something that is exposed in installed headers).
135 set(GMX_PUBLIC_LIBRARIES "")
137 ########################################################################
138 # Check and warn if cache generated on a different host is being reused
139 ########################################################################
141 execute_process(COMMAND hostname
142 OUTPUT_VARIABLE TMP_HOSTNAME
143 OUTPUT_STRIP_TRAILING_WHITESPACE)
144 # Only check for host name if not running in a CI environment, as the cache might
145 # be reused there between different machines in different stages
146 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}"
147 AND NOT DEFINED ENV{CI_JOB_ID})
149 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
150 is being reused! This could lead to inconsistencies; therefore, it is
151 recommended to regenerate the cache!")
153 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
154 "Hostname of the machine where the cache was generated.")
157 ########################################################################
158 # Detect architecture before setting options so we can alter defaults
159 ########################################################################
160 # Detect the architecture the compiler is targetting, detect
161 # SIMD instructions possibilities on that hardware, suggest SIMD instruction set
162 # to use if none is specified, and populate the cache option for CPU
164 include(gmxDetectTargetArchitecture)
165 gmx_detect_target_architecture()
167 ########################################################################
168 # User input options #
169 ########################################################################
170 include(gmxOptionUtilities)
172 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
174 # Fujitsu only has SIMD in double precision, so this will be faster
175 gmx_set_boolean(GMX_DOUBLE_DEFAULT GMX_TARGET_FUJITSU_SPARC64)
176 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" ${GMX_DOUBLE_DEFAULT})
177 option(GMX_RELAXED_DOUBLE_PRECISION "Accept single precision 1/sqrt(x) when using Fujitsu HPC-ACE SIMD" OFF)
178 mark_as_advanced(GMX_RELAXED_DOUBLE_PRECISION)
180 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
181 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
182 gmx_dependent_option(
184 "Enable MPI_IN_PLACE for MPIs that have it defined"
187 mark_as_advanced(GMX_MPI_IN_PLACE)
189 option(GMX_MIMIC "Enable MiMiC QM/MM interface (CPMD is required)" OFF)
191 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
192 mark_as_advanced(GMX_FAHCORE)
194 option(GMX_COOL_QUOTES "Enable GROMACS cool quotes" ON)
195 mark_as_advanced(GMX_COOL_QUOTES)
196 gmx_add_cache_dependency(GMX_COOL_QUOTES BOOL "NOT GMX_FAHCORE" OFF)
198 option(GMX_USE_OPENCL "Enable OpenCL acceleration" OFF)
200 option(GMX_INSTALL_LEGACY_API "Install legacy headers" OFF)
202 # The earliest version of the CUDA toolkit that supports c++14 is 9.0
203 set(REQUIRED_CUDA_VERSION 9.0)
204 set(REQUIRED_CUDA_COMPUTE_CAPABILITY 3.0)
206 # OpenCL required version: 1.2 or newer
207 set(REQUIRED_OPENCL_MIN_VERSION_MAJOR 1)
208 set(REQUIRED_OPENCL_MIN_VERSION_MINOR 2)
209 set(REQUIRED_OPENCL_MIN_VERSION ${REQUIRED_OPENCL_MIN_VERSION_MAJOR}.${REQUIRED_OPENCL_MIN_VERSION_MINOR})
211 if(NOT GMX_USE_OPENCL)
212 # CUDA detection is done only if GMX_USE_OPENCL is OFF.
213 include(gmxManageGPU)
214 set(GMX_USE_CUDA ${GMX_GPU})
216 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_CUDA")
218 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_NONE")
221 #Now the OpenCL path (for both AMD and NVIDIA)
223 include(gmxManageOpenCL)
224 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_OPENCL")
226 message(FATAL_ERROR "OpenCL requested but GPU option is not enabled (try -DGMX_GPU=on) ")
230 gmx_option_multichoice(
232 "SIMD instruction set for CPU kernels and compiler optimization"
234 AUTO None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 AVX2_128 AVX_512 AVX_512_KNL MIC ARM_NEON ARM_NEON_ASIMD IBM_VMX IBM_VSX Sparc64_HPC_ACE Reference)
237 set(GMX_FFT_LIBRARY_DEFAULT "mkl")
239 set(GMX_FFT_LIBRARY_DEFAULT "fftw3")
242 gmx_option_multichoice(
245 "${GMX_FFT_LIBRARY_DEFAULT}"
246 fftw3 mkl "fftpack[built-in]")
247 gmx_dependent_option(
249 "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack."
251 "GMX_FFT_LIBRARY STREQUAL FFTW3")
252 gmx_dependent_option(
253 GMX_DISABLE_FFTW_MEASURE
254 "Do not optimize FFTW setups (not needed with SSE)"
256 "GMX_FFT_LIBRARY STREQUAL FFTW3")
257 mark_as_advanced(GMX_BUILD_OWN_FFTW)
258 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
260 gmx_dependent_cache_variable(GMX_SIMD_REF_FLOAT_WIDTH "Reference SIMD single precision width" STRING "4" "GMX_SIMD STREQUAL REFERENCE")
261 gmx_dependent_cache_variable(GMX_SIMD_REF_DOUBLE_WIDTH "Reference SIMD double precision width" STRING "2" "GMX_SIMD STREQUAL REFERENCE")
263 # This should be moved to a separate NBNXN cmake module when that code is cleaned up and modularized
265 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
266 mark_as_advanced(GMX_BROKEN_CALLOC)
268 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
270 option(GMX_USE_TNG "Use the TNG library for trajectory I/O" ON)
272 option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
274 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
275 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
277 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
278 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
280 option(GMX_BUILD_FOR_COVERAGE
281 "Tune build for better code coverage metrics (e.g., disable asserts)"
283 mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
285 option(GMX_DEVELOPER_BUILD
286 "Enable Developer convenience features: always build unit-tests"
288 mark_as_advanced(GMX_DEVELOPER_BUILD)
290 gmx_set_boolean(GMX_COMPILER_WARNINGS_DEFAULT "NOT SOURCE_IS_SOURCE_DISTRIBUTION")
291 option(GMX_COMPILER_WARNINGS
292 "Enable a default set of compiler warnings"
293 ${GMX_COMPILER_WARNINGS_DEFAULT})
294 mark_as_advanced(GMX_COMPILER_WARNINGS)
295 # Always turn on compiler warnings with a developer build.
296 gmx_add_cache_dependency(GMX_COMPILER_WARNINGS BOOL "NOT GMX_DEVELOPER_BUILD" ON)
298 option(GMX_BUILD_SHARED_EXE
299 "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."
301 mark_as_advanced(GMX_BUILD_SHARED_EXE)
303 option(GMX_PHYSICAL_VALIDATION
304 "Include physical validation tests in ctest environment. These can then be called using 'make check-phys' or
305 'make check-all'. Warning: Running the physical validation tests takes significantly more time than other tests!"
307 mark_as_advanced(GMX_PHYSICAL_VALIDATION)
309 ######################################################################
310 # Detect OpenMP support
311 ######################################################################
312 # The OpenMP detection _must_ come before tests for other CFLAGS.
313 include(gmxManageOpenMP)
317 ######################################################################
319 # These need to be done early (before further tests).
320 #####################################################################
325 # These variables should be used for CMake-style lists (ie. separated
326 # by semicolons) of additional compiler flags which are not generated
327 # in gmxCFlags nor are SIMD or MPI related.
329 # TODO These variables should be consolidated into
330 # EXTRA_COMPILER_FLAGS so that we we don't perpetrate bugs where
331 # things that work in C compilation (e.g. merging from old branches)
332 # might not also work for C++ compilation.
333 set(EXTRA_C_FLAGS "")
334 set(EXTRA_CXX_FLAGS "")
336 # Run through a number of tests for buggy compilers and other issues
337 include(gmxTestCompilerProblems)
338 gmx_test_compiler_problems()
340 # Implement double-precision option. This is complicated because we
341 # need installed headers to use the precision mode of the build that
342 # produced the library, but cannot use config.h in that case. We also
343 # want such variables to always have a definition, because #if is more
344 # robust than #ifdef. So, we put this value on the compiler command
347 # GMX_RELAXED_DOUBLE_PRECISION does not need to be handled here,
348 # because no installed header needs it
350 set(GMX_DOUBLE_VALUE 1)
352 set(GMX_DOUBLE_VALUE 0)
354 add_definitions(-DGMX_DOUBLE=${GMX_DOUBLE_VALUE})
355 list(APPEND INSTALLED_HEADER_DEFINITIONS "-DGMX_DOUBLE=${GMX_DOUBLE_VALUE}")
357 option(GMX_IMD "Enable Interactive Molecular Dynamics (IMD) sessions, e.g. with VMD" ON)
358 if(GMX_IMD AND WIN32)
359 list(APPEND GMX_EXTRA_LIBRARIES "wsock32")
364 ########################################################################
365 # Basic system tests (standard libraries, headers, functions, types) #
366 ########################################################################
367 include(CheckIncludeFiles)
368 include(CheckIncludeFileCXX)
369 check_include_files(unistd.h HAVE_UNISTD_H)
370 check_include_files(pwd.h HAVE_PWD_H)
371 check_include_files(dirent.h HAVE_DIRENT_H)
372 check_include_files(time.h HAVE_TIME_H)
373 check_include_files(sys/time.h HAVE_SYS_TIME_H)
374 check_include_files(io.h HAVE_IO_H)
375 check_include_files(sched.h HAVE_SCHED_H)
376 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
378 include(CheckCXXSymbolExists)
379 check_cxx_symbol_exists(gettimeofday sys/time.h HAVE_GETTIMEOFDAY)
380 check_cxx_symbol_exists(sysconf unistd.h HAVE_SYSCONF)
381 check_cxx_symbol_exists(nice unistd.h HAVE_NICE)
382 check_cxx_symbol_exists(fsync unistd.h HAVE_FSYNC)
383 check_cxx_symbol_exists(_fileno stdio.h HAVE__FILENO)
384 check_cxx_symbol_exists(fileno stdio.h HAVE_FILENO)
385 check_cxx_symbol_exists(_commit io.h HAVE__COMMIT)
386 check_cxx_symbol_exists(sigaction signal.h HAVE_SIGACTION)
388 # We cannot check for the __builtins as symbols, but check if code compiles
389 check_cxx_source_compiles("int main(){ return __builtin_clz(1);}" HAVE_BUILTIN_CLZ)
390 check_cxx_source_compiles("int main(){ return __builtin_clzll(1);}" HAVE_BUILTIN_CLZLL)
392 check_cxx_source_compiles("#include <intrin.h>\n int main(){unsigned long r;unsigned long i=1;_BitScanReverse(&r,i);return r;}" HAVE_BITSCANREVERSE)
393 check_cxx_source_compiles("#include <intrin.h>\n int main(){unsigned long r;unsigned __int64 i=1;_BitScanReverse(&r,i);return r;}" HAVE_BITSCANREVERSE64)
394 elseif(CMAKE_CXX_COMPILER_ID MATCHES "XL")
395 check_cxx_source_compiles("int main(){ return __cntlz4(1);}" HAVE_CNTLZ4)
396 check_cxx_source_compiles("int main(){ return __cntlz8(1);}" HAVE_CNTLZ8)
399 include(CheckLibraryExists)
400 find_library(HAVE_LIBM m)
401 mark_as_advanced(HAVE_LIBM)
402 check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME)
403 check_library_exists(m feenableexcept "" HAVE_FEENABLEEXCEPT)
404 check_library_exists(m fedisableexcept "" HAVE_FEDISABLEEXCEPT)
406 include(TestSchedAffinity)
407 test_sched_affinity(HAVE_SCHED_AFFINITY)
409 # Aligned memory allocation. We need to check for both mm_malloc(),
410 # posix_memalign(), memalign(), and on windows also _aligned_malloc()
411 include(gmxTestMMMalloc)
412 gmx_test_mm_malloc(HAVE__MM_MALLOC)
413 check_cxx_symbol_exists(posix_memalign stdlib.h HAVE_POSIX_MEMALIGN)
414 check_cxx_symbol_exists(memalign stdlib.h HAVE_MEMALIGN)
416 # No need to waste time on this test on platforms where it will never be true
417 check_cxx_symbol_exists(_aligned_malloc stdlib.h HAVE__ALIGNED_MALLOC)
420 include(TestBigEndian)
421 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
423 gmx_set_boolean(GMX_USE_NICE "HAVE_UNISTD_H AND HAVE_NICE")
425 # Management of GROMACS options for specific toolchains should go
426 # here. Because the initial settings for some of the main options have
427 # already happened, but things like library detection and MPI compiler
428 # feature detection have not, the docstrings for any over-rides of
429 # GROMACS defaults or user settings will make sense. Also, any
430 # toolchain-related reasons for choosing whether to detect various
431 # things can be sorted out now, before the detection takes place.
432 if(GMX_TARGET_FUJITSU_SPARC64)
433 include(gmxManageFujitsuSparc64)
436 ########################################################################
437 #Process MPI settings
438 ########################################################################
439 include(gmxManageMPI)
441 ########################################################################
442 #Process MiMiC settings
443 ########################################################################
444 include(gmxManageMimic)
446 ########################################################################
447 #Process shared/static library settings
448 ########################################################################
449 include(gmxManageSharedLibraries)
452 ########################################################################
453 # Find external packages #
454 ########################################################################
456 # Unconditionally find the package, as it is also required for unit
457 # tests. This exports LIBXML2_FOUND, which we should not use because
458 # it does not tell us that linking will succeed. Instead, we test that
460 #if(DEFINED LIBXML2_LIBRARIES)
461 # set(LibXml2_FIND_QUIETLY TRUE)
463 #find_package(LibXml2)
464 #include(gmxTestLibXml2)
465 #gmx_test_libxml2(HAVE_LIBXML2)
466 #option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${HAVE_LIBXML2})
468 #mark_as_advanced(GMX_XML)
469 # Don't actually do anything, since libxml2 is currently not used by libgromacs
470 #if(GMX_XML AND NOT HAVE_LIBXML2)
471 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
474 # include_directories(${LIBXML2_INCLUDE_DIR})
475 # set(PKG_XML libxml-2.0)
476 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
481 "Use hwloc portable hardware locality library"
485 # Find quietly the second time.
486 if (HWLOC_FIND_QUIETLY_AFTER_FIRST_RUN)
487 set(HWLOC_FIND_QUIETLY TRUE)
489 find_package(HWLOC 1.5)
492 if (HWLOC_LIBRARIES MATCHES ".a$")
493 set(_STATIC_HWLOC TRUE)
496 gmx_check_if_changed(HWLOC_FOUND_CHANGED HWLOC_FOUND)
497 if (_STATIC_HWLOC AND HWLOC_FOUND_CHANGED AND NOT GMX_HWLOC_FORCE)
498 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.")
499 set(GMX_USE_HWLOC OFF)
501 set(GMX_USE_HWLOC ON)
505 include_directories(SYSTEM ${HWLOC_INCLUDE_DIRS})
506 list(APPEND GMX_EXTRA_LIBRARIES ${HWLOC_LIBRARIES})
508 elseif(GMX_HWLOC_FORCE)
509 message(FATAL_ERROR "HWLOC package support required, but not found.")
512 set(HWLOC_FIND_QUIETLY_AFTER_FIRST_RUN TRUE CACHE INTERNAL "Be quiet during future attempts to find HWLOC")
515 option(GMX_EXTERNAL_TINYXML2 "Use external TinyXML-2 instead of compiling the version bundled with GROMACS." OFF)
516 mark_as_advanced(GMX_EXTERNAL_TINYXML2)
517 if(GMX_EXTERNAL_TINYXML2)
518 # Find an external TinyXML-2 library.
519 find_package(TinyXML-2 3.0.0)
520 set(HAVE_TINYXML2 ${TinyXML2_FOUND})
521 if(NOT HAVE_TINYXML2)
522 message(FATAL_ERROR "External TinyXML-2 could not be found, please adjust your search paths")
526 option(GMX_EXTRAE "Add support for tracing using EXTRAE" OFF)
527 mark_as_advanced(GMX_EXTRAE)
532 include_directories(SYSTEM ${EXTRAE_INCLUDE_DIR})
535 message(FATAL_ERROR "EXTRAE library was not found. Please add the correct path to CMAKE_PREFIX_PATH")
539 option(GMX_X11 "Use X window system" OFF)
542 # X11 includes/libraries are only set in the ngmx subdirectory!
545 "X11 include files and/or libraries were not found. "
546 "Set GMX_X11=OFF to compile without X11 support. "
547 "gmx view will not be available.")
549 include_directories(SYSTEM ${X11_INCLUDE_DIR})
553 # Enable core threading facilities
554 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include")
556 # enable MPI functions
558 set(MPI_IN_PLACE_EXISTS 1)
560 # If atomics are manually disabled a define is needed because atomics.h doesn't depend on config.h
561 if (TMPI_ATOMICS_DISABLED)
562 add_definitions(-DTMPI_ATOMICS_DISABLED)
565 include(gmxManageTNG)
567 include(gmxManageLmfit)
570 # now that we have detected the dependencies, do the second configure pass
573 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_CUDA_CLANG_LINK_LIBS})
574 link_directories("${GMX_CUDA_CLANG_LINK_DIRS}")
583 set(GMX_NATIVE_WINDOWS 1)
584 # This makes windows.h not declare min/max as macros that would break
585 # C++ code using std::min/std::max.
586 add_definitions(-DNOMINMAX)
589 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING" ON)
590 mark_as_advanced(GMX_BUILD_UNITTESTS)
591 gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF)
593 ########################################################################
594 # Our own GROMACS tests
595 ########################################################################
597 include_directories(BEFORE ${CMAKE_SOURCE_DIR}/src)
598 # Required for config.h, maybe should only be set in src/CMakeLists.txt
599 include_directories(BEFORE ${CMAKE_BINARY_DIR}/src)
601 include(gmxTestInlineASM)
602 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
604 include(gmxSetBuildInformation)
605 gmx_set_build_information()
607 gmx_option_multichoice(
609 "Use low-latency RDTSCP instruction for CPU-based timers for mdrun execution; might need to be off when compiling for heterogeneous environments)"
612 mark_as_advanced(GMX_USE_RDTSCP)
614 macro(gmx_check_rdtscp)
615 if (CPU_DETECTION_FEATURES MATCHES "rdtscp")
617 set(RDTSCP_DETECTION_MESSAGE " - detected on the build host")
619 set(RDTSCP_DETECTION_MESSAGE " - not detected on the build host")
624 if (GMX_USE_RDTSCP STREQUAL "ON")
626 elseif(GMX_USE_RDTSCP STREQUAL "DETECT")
628 elseif(GMX_USE_RDTSCP STREQUAL "AUTO")
629 # If the user specified automated SIMD selection, that the choice
630 # is made based on detection on the build host. If so, then RDTSCP
631 # should be chosen the same way.
633 # If the user specified an AVX SIMD level (e.g. when
634 # cross-compiling GROMACS) then they will get our best guess, ie
635 # that in practice AVX mostly correlates with rdtscp (and anyway
636 # is only relevant in rather old x86 hardware).
637 if (GMX_SIMD STREQUAL "AUTO")
639 elseif (GMX_SIMD MATCHES "AVX")
643 gmx_check_if_changed(HAVE_RDTSCP_CHANGED HAVE_RDTSCP)
644 if (HAVE_RDTSCP_CHANGED)
646 message(STATUS "Enabling RDTSCP support${RDTSCP_DETECTION_MESSAGE}")
648 message(STATUS "Disabling RDTSCP support${RDTSCP_DETECTION_MESSAGE}")
652 include(gmxTestLargeFiles)
653 gmx_test_large_files(GMX_LARGEFILES)
655 include(gmxTestSignal)
656 gmx_test_sigusr1(HAVE_SIGUSR1)
658 include(gmxTestPipes)
659 gmx_test_pipes(HAVE_PIPES)
662 gmx_test_xdr(GMX_SYSTEM_XDR)
663 # Darwin has system XDR, but it uses a three-argument flavour of
664 # xdrproc_t that it guarantees will still work if you pass the normal
665 # two-argument xdr filters, but gcc 8 warns about the cast necessary
666 # to do that, so it's simpler to just use our own XDR library.
668 # TODO It would be better to craft a cmake test which fails if such
669 # XDR operations cause warnings, and succeeds otherwise, because it is
670 # generally preferable to use system libraries where possible.
671 if(NOT GMX_SYSTEM_XDR OR CMAKE_SYSTEM_NAME STREQUAL "Darwin")
672 set(GMX_INTERNAL_XDR 1)
676 ##################################################
677 # Process SIMD instruction settings
678 ##################################################
679 # This checks what flags to add in order to
680 # support the SIMD instructions we need, it sets
681 # correct defines for the SIMD instructions supported,
682 # and adds advanced options to control accuracy
683 # for SIMD math operations.
684 include(gmxManageSimd)
687 ##################################################
688 # Process FFT library settings
689 ##################################################
690 include(gmxManageFFTLibraries)
693 include(gmxManageLinearAlgebraLibraries)
695 include(gmxManagePluginSupport)
698 if(NOT GMX_VMD_PLUGIN_PATH)
703 # Link real-time library for POSIX timers. The check for clock_gettime
704 # confirms the linkability of rt.
705 if(HAVE_TIME_H AND HAVE_UNISTD_H AND HAVE_CLOCK_GETTIME)
706 list(APPEND GMX_EXTRA_LIBRARIES rt)
709 # Math and thread libraries must often come after all others when linking...
711 list(APPEND GMX_PUBLIC_LIBRARIES m)
714 option(GMX_NACL "Configure for Native Client builds" OFF)
716 list(APPEND GMX_EXTRA_LIBRARIES nosys)
717 set(GMX_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -lnosys")
718 # TODO: Is this still necessary with the check for its presence?
722 mark_as_advanced(GMX_NACL)
725 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
726 "Path to swindirect.h")
727 include_directories(${COREWRAP_INCLUDE_DIR})
730 # Value of GMX_BUILD_HELP=AUTO tries to generate things, but will only
731 # produce warnings if that fails.
732 set(build_help_default AUTO)
733 if (SOURCE_IS_SOURCE_DISTRIBUTION OR CMAKE_CROSSCOMPILING)
734 set(build_help_default OFF)
736 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)" ${build_help_default})
737 mark_as_advanced(GMX_BUILD_HELP)
738 if (GMX_BUILD_HELP AND SOURCE_IS_SOURCE_DISTRIBUTION AND BUILD_IS_INSOURCE)
740 "Rebuilding shell completions or man pages is not supported for "
741 "in-source builds from a source distribution. "
742 "Set GMX_BUILD_HELP=OFF or do an out-of-source build to proceed.")
745 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
746 # these are set after everything else
747 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
748 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
749 set(CMAKE_SHARED_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
751 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
752 message("CMAKE_C_FLAGS: ${SIMD_C_FLAGS};${MPI_COMPILE_FLAGS};${EXTRA_C_FLAGS};${GMXC_CFLAGS}")
753 foreach(build_type ${build_types_with_explicit_flags})
754 message("CMAKE_C_FLAGS_${build_type}: ${GMXC_CFLAGS_${build_type}}")
756 message("CMAKE_CXX_FLAGS: ${SIMD_CXX_FLAGS};${MPI_COMPILE_FLAGS};${EXTRA_CXX_FLAGS};${GMXC_CXXFLAGS}")
757 foreach(build_type ${build_types_with_explicit_flags})
758 message("CMAKE_CXX_FLAGS_${build_type}: ${GMXC_CXXFLAGS_${build_type}}")
760 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
761 message("CMAKE_SHARED_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
763 # Allow `admin` directory to be easily conveyed to nested CMake commands.
764 set(GMX_ADMIN_DIR ${CMAKE_SOURCE_DIR}/admin)
766 ########################################################################
767 # Specify install locations
768 ########################################################################
769 # Use GNUInstallDirs to set paths on multiarch systems.
770 include(GNUInstallDirs)
772 set(GMX_INSTALL_DATASUBDIR "gromacs" CACHE STRING "Subdirectory for GROMACS data under CMAKE_INSTALL_DATADIR")
773 mark_as_advanced(GMX_INSTALL_DATASUBDIR)
775 # Internal convenience so we do not have to join two path segments in the code
776 set(GMX_INSTALL_GMXDATADIR ${CMAKE_INSTALL_DATADIR}/${GMX_INSTALL_DATASUBDIR})
778 # If the nesting level wrt. the installation root is changed,
779 # gromacs-config.cmake.cmakein needs to be adapted.
780 set(GMX_INSTALL_CMAKEDIR ${CMAKE_INSTALL_DATAROOTDIR}/cmake)
782 # TODO: Make GMXRC adapt if this is changed
783 set(GMX_INSTALL_PKGCONFIGDIR ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
784 set(GMX_INSTALL_OCLDIR ${GMX_INSTALL_GMXDATADIR}/opencl)
786 list(APPEND INSTALLED_HEADER_INCLUDE_DIRS ${CMAKE_INSTALL_INCLUDEDIR})
788 # Binary and library suffix options
789 include(gmxManageSuffixes)
791 ################################################################
792 # Shared library load path settings
793 ################################################################
794 if(NOT GMX_BUILD_SHARED_EXE)
796 set(CMAKE_SKIP_RPATH TRUE)
797 set(CMAKE_EXE_LINK_DYNAMIC_C_FLAGS) # remove -Wl,-Bdynamic
798 set(CMAKE_EXE_LINK_DYNAMIC_CXX_FLAGS)
800 # The build folder always has bin/ and lib/; if we are also going to
801 # install to lib/, then the installation RPATH works also in the build
802 # tree. This makes installation slightly faster (no need to rewrite the
803 # RPATHs), and makes the binaries in the build tree relocatable.
804 if(CMAKE_INSTALL_LIBDIR STREQUAL "lib")
805 set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
806 set(CMAKE_BUILD_WITH_INSTALL_NAME_DIR TRUE)
808 # Set the RPATH as relative to the executable location to make the
809 # binaries relocatable.
810 if(CMAKE_SYSTEM_NAME STREQUAL "Darwin") #Assume OS X >=10.5
811 set(CMAKE_INSTALL_RPATH "@loader_path/../${CMAKE_INSTALL_LIBDIR}")
812 set(CMAKE_INSTALL_NAME_DIR ${CMAKE_INSTALL_RPATH})
814 set(CMAKE_INSTALL_RPATH "\$ORIGIN/../${CMAKE_INSTALL_LIBDIR}")
816 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
817 set(CMAKE_MACOSX_RPATH 1)
820 #COPYING file: Only necessary for binary distributions.
821 #Simpler to always install.
822 install(FILES COPYING DESTINATION ${GMX_INSTALL_GMXDATADIR} COMPONENT data)
824 if (GMX_BUILD_FOR_COVERAGE)
825 # Code heavy with asserts makes conditional coverage close to useless metric,
826 # as by design most of the false branches are impossible to trigger in
827 # correctly functioning code. And the benefit of testing those that could
828 # be triggered by using an API against its specification isn't usually
830 add_definitions(-DNDEBUG -DGMX_DISABLE_ASSERTS)
834 include(tests/CheckTarget.cmake)
837 # TODO: Determine control flow and defaults for package installation and testing use cases.
838 # Ref: https://gitlab.com/gromacs/gromacs/-/issues/2896
839 option(GMX_PYTHON_PACKAGE "Configure gmxapi Python package" OFF)
840 mark_as_advanced(GMX_PYTHON_PACKAGE)
842 if (NOT GMX_BUILD_MDRUN_ONLY)
843 # Note: Though only documented as an output variable, PYTHON_EXECUTABLE is
844 # also effective as a CMake input variable to effectively hint the location
845 # of the Python interpreter. This may be helpful in environments with both
846 # Python 2 and Python 3 on the default PATH.
847 # Ref: https://cmake.org/cmake/help/latest/module/FindPythonInterp.html
848 if(FIND_PACKAGE_MESSAGE_DETAILS_PythonInterp)
849 # Keep quiet on subsequent runs of cmake
850 set(PythonInterp_FIND_QUIETLY ON)
852 # Older CMake versions might not search for Python newer than 3.7.
853 set(Python_ADDITIONAL_VERSIONS 3.8)
854 if(GMX_PYTHON_PACKAGE)
855 find_package(PythonInterp 3.6 REQUIRED)
856 # Note: PythonLibs will be found later by pybind11.
857 # TODO: (Issue #2998) When CMake >= 3.12 is required, update detection.
858 # I.e. find_package(Python3 3.6 COMPONENTS Interpreter Development REQUIRED)
860 find_package(PythonInterp 3.6)
862 find_package(ImageMagick QUIET COMPONENTS convert)
863 include(gmxTestImageMagick)
864 GMX_TEST_IMAGEMAGICK(IMAGE_CONVERT_POSSIBLE)
865 # TODO: Resolve circular dependency between docs, gromacs, and python_packaging
866 add_subdirectory(docs)
867 add_subdirectory(share)
868 add_subdirectory(scripts)
870 add_subdirectory(src)
873 add_subdirectory(tests)
876 if(GMX_PYTHON_PACKAGE AND NOT GMX_BUILD_MDRUN_ONLY)
877 add_subdirectory(python_packaging)
880 gmx_cpack_write_config()
882 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
883 # Don't bother the user after the first configure pass.
884 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
885 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
887 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
889 #######################
891 #######################
892 CONFIGURE_FILE( "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
893 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
895 ###########################
896 ADD_CUSTOM_TARGET(uninstall
897 "${CMAKE_COMMAND}" -P
898 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
899 ###########################
900 set_directory_properties(PROPERTIES
901 ADDITIONAL_MAKE_CLEAN_FILES "install_manifest.txt")