2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2009,2010,2011,2012,2013,2014,2015,2016,2017,2018,2019, by the GROMACS development team, led by
5 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 # and including many others, as listed in the AUTHORS file in the
7 # top-level source directory and at http://www.gromacs.org.
9 # GROMACS is free software; you can redistribute it and/or
10 # modify it under the terms of the GNU Lesser General Public License
11 # as published by the Free Software Foundation; either version 2.1
12 # of the License, or (at your option) any later version.
14 # GROMACS is distributed in the hope that it will be useful,
15 # but WITHOUT ANY WARRANTY; without even the implied warranty of
16 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 # Lesser General Public License for more details.
19 # You should have received a copy of the GNU Lesser General Public
20 # License along with GROMACS; if not, see
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30 # official version at http://www.gromacs.org.
32 # To help us fund GROMACS development, we humbly ask that you cite
33 # the research papers on the package. Check out http://www.gromacs.org.
35 cmake_minimum_required(VERSION 3.9.6)
36 if(POLICY CMP0074) #3.12
37 cmake_policy(SET CMP0074 NEW)
40 # CMake modules/macros are in a subdirectory to keep this file cleaner
41 # This needs to be set before project() in order to pick up toolchain files
42 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
46 set(CMAKE_CXX_STANDARD 14)
47 set(CMAKE_CXX_STANDARD_REQUIRED ON)
48 set(CMAKE_CXX_EXTENSIONS OFF)
50 include(gmxManageCcache)
52 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
53 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
54 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
56 # Set up common version variables, as well as general information about
57 # the build tree (whether the build is from a source package or from a git
58 # repository). Also declares a few functions that will be used for generating
59 # version info files later.
60 include(gmxBuildTreeInfo)
61 include(gmxVersionInfo)
63 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
64 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
66 if("${CMAKE_INSTALL_PREFIX}" STREQUAL "${CMAKE_BINARY_DIR}")
67 message(FATAL_ERROR "GROMACS cannot be installed into the build tree, choose a different location for CMAKE_INSTALL_PREFIX")
70 include(gmxBuildTypeReference)
71 include(gmxBuildTypeProfile)
72 include(gmxBuildTypeTSAN)
73 include(gmxBuildTypeASAN)
74 include(gmxBuildTypeMSAN)
75 include(gmxBuildTypeReleaseWithAssert)
77 if(NOT CMAKE_BUILD_TYPE)
78 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference RelWithAssert Profile TSAN ASAN MSAN." FORCE)
79 # Set the possible values of build type for cmake-gui
80 set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
81 "MinSizeRel" "RelWithDebInfo" "Reference" "RelWithAssert" "Profile" "TSAN" "ASAN" "MSAN")
83 if(CMAKE_CONFIGURATION_TYPES)
84 # Add appropriate GROMACS-specific build types for the Visual
85 # Studio generator (Debug, Release, MinSizeRel and RelWithDebInfo
86 # are already present by default).
87 list(APPEND CMAKE_CONFIGURATION_TYPES "RelWithAssert" "Reference")
88 list(REMOVE_DUPLICATES CMAKE_CONFIGURATION_TYPES)
89 set(CMAKE_CONFIGURATION_TYPES "${CMAKE_CONFIGURATION_TYPES}" CACHE STRING
90 "List of configuration types"
93 set(build_types_with_explicit_flags RELEASE DEBUG RELWITHDEBINFO RELWITHASSERT MINSIZEREL PROFILE)
95 set_property(GLOBAL PROPERTY FIND_LIBRARY_USE_LIB64_PATHS ON)
97 include(gmxCTestUtilities)
100 include(gmxCPackUtilities)
103 # Variables that accumulate stuff influencing the installed headers
104 set(INSTALLED_HEADER_INCLUDE_DIRS "")
105 set(INSTALLED_HEADER_DEFINITIONS "")
107 ########################################################################
108 # Global non-cache variables for implementing the build system
109 ########################################################################
111 # These variables collect libraries that GROMACS requires for
112 # linking. They should be appended to with list(APPEND ${name}
113 # new-library) calls. They are:
114 # - Libraries that are required for libgromacs (only)
115 set(GMX_EXTRA_LIBRARIES "")
116 # - Libraries that are required for all code in the repository
117 set(GMX_COMMON_LIBRARIES "")
118 # - Libraries that all code linked against libgromacs needs
119 # (i.e., something that is exposed in installed headers).
120 set(GMX_PUBLIC_LIBRARIES "")
122 ########################################################################
123 # Check and warn if cache generated on a different host is being reused
124 ########################################################################
126 execute_process(COMMAND hostname
127 OUTPUT_VARIABLE TMP_HOSTNAME
128 OUTPUT_STRIP_TRAILING_WHITESPACE)
129 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
131 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
132 is being reused! This could lead to inconsistencies; therefore, it is
133 recommended to regenerate the cache!")
135 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
136 "Hostname of the machine where the cache was generated.")
139 ########################################################################
140 # Detect architecture before setting options so we can alter defaults
141 ########################################################################
142 # Detect the architecture the compiler is targetting, detect
143 # SIMD instructions possibilities on that hardware, suggest SIMD instruction set
144 # to use if none is specified, and populate the cache option for CPU
146 include(gmxDetectTargetArchitecture)
147 gmx_detect_target_architecture()
149 ########################################################################
150 # User input options #
151 ########################################################################
152 include(gmxOptionUtilities)
154 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
156 # Fujitsu only has SIMD in double precision, so this will be faster
157 gmx_set_boolean(GMX_DOUBLE_DEFAULT GMX_TARGET_FUJITSU_SPARC64)
158 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" ${GMX_DOUBLE_DEFAULT})
159 option(GMX_RELAXED_DOUBLE_PRECISION "Accept single precision 1/sqrt(x) when using Fujitsu HPC-ACE SIMD" OFF)
160 mark_as_advanced(GMX_RELAXED_DOUBLE_PRECISION)
162 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
163 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
164 gmx_dependent_option(
166 "Enable MPI_IN_PLACE for MPIs that have it defined"
169 mark_as_advanced(GMX_MPI_IN_PLACE)
171 option(GMX_MIMIC "Enable MiMiC QM/MM interface (CPMD is required)" OFF)
173 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
174 mark_as_advanced(GMX_FAHCORE)
176 option(GMX_COOL_QUOTES "Enable GROMACS cool quotes" ON)
177 mark_as_advanced(GMX_COOL_QUOTES)
178 gmx_add_cache_dependency(GMX_COOL_QUOTES BOOL "NOT GMX_FAHCORE" OFF)
180 option(GMX_USE_OPENCL "Enable OpenCL acceleration" OFF)
182 # The earliest version of the CUDA toolkit that supports c++14 is 9.0
183 set(REQUIRED_CUDA_VERSION 9.0)
184 set(REQUIRED_CUDA_COMPUTE_CAPABILITY 3.0)
186 # OpenCL required version: 1.2 or newer
187 set(REQUIRED_OPENCL_MIN_VERSION_MAJOR 1)
188 set(REQUIRED_OPENCL_MIN_VERSION_MINOR 2)
189 set(REQUIRED_OPENCL_MIN_VERSION ${REQUIRED_OPENCL_MIN_VERSION_MAJOR}.${REQUIRED_OPENCL_MIN_VERSION_MINOR})
191 if(NOT GMX_USE_OPENCL)
192 # CUDA detection is done only if GMX_USE_OPENCL is OFF.
193 include(gmxManageGPU)
194 set(GMX_USE_CUDA ${GMX_GPU})
196 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_CUDA")
198 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_NONE")
201 #Now the OpenCL path (for both AMD and NVIDIA)
203 include(gmxManageOpenCL)
204 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_OPENCL")
206 message(FATAL_ERROR "OpenCL requested but GPU option is not enabled (try -DGMX_GPU=on) ")
210 gmx_option_multichoice(
212 "SIMD instruction set for CPU kernels and compiler optimization"
214 AUTO None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 AVX2_128 AVX_512 AVX_512_KNL MIC ARM_NEON ARM_NEON_ASIMD IBM_VMX IBM_VSX Sparc64_HPC_ACE Reference)
217 set(GMX_FFT_LIBRARY_DEFAULT "mkl")
219 set(GMX_FFT_LIBRARY_DEFAULT "fftw3")
222 gmx_option_multichoice(
225 "${GMX_FFT_LIBRARY_DEFAULT}"
226 fftw3 mkl "fftpack[built-in]")
227 gmx_dependent_option(
229 "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack."
231 "GMX_FFT_LIBRARY STREQUAL FFTW3")
232 gmx_dependent_option(
233 GMX_DISABLE_FFTW_MEASURE
234 "Do not optimize FFTW setups (not needed with SSE)"
236 "GMX_FFT_LIBRARY STREQUAL FFTW3")
237 mark_as_advanced(GMX_BUILD_OWN_FFTW)
238 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
240 gmx_option_multichoice(
242 "QM package for QM/MM"
244 none gaussian mopac gamess orca)
246 gmx_dependent_cache_variable(GMX_SIMD_REF_FLOAT_WIDTH "Reference SIMD single precision width" STRING "4" "GMX_SIMD STREQUAL REFERENCE")
247 gmx_dependent_cache_variable(GMX_SIMD_REF_DOUBLE_WIDTH "Reference SIMD double precision width" STRING "2" "GMX_SIMD STREQUAL REFERENCE")
249 # This should be moved to a separate NBNXN cmake module when that code is cleaned up and modularized
251 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
252 mark_as_advanced(GMX_BROKEN_CALLOC)
254 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
256 option(GMX_USE_TNG "Use the TNG library for trajectory I/O" ON)
258 option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
260 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
261 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
263 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
264 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
266 option(GMX_BUILD_FOR_COVERAGE
267 "Tune build for better code coverage metrics (e.g., disable asserts)"
269 mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
271 option(GMX_DEVELOPER_BUILD
272 "Enable Developer convenience features: always build unit-tests"
274 mark_as_advanced(GMX_DEVELOPER_BUILD)
276 gmx_set_boolean(GMX_COMPILER_WARNINGS_DEFAULT "NOT SOURCE_IS_SOURCE_DISTRIBUTION")
277 option(GMX_COMPILER_WARNINGS
278 "Enable a default set of compiler warnings"
279 ${GMX_COMPILER_WARNINGS_DEFAULT})
280 mark_as_advanced(GMX_COMPILER_WARNINGS)
281 # Always turn on compiler warnings with a developer build.
282 gmx_add_cache_dependency(GMX_COMPILER_WARNINGS BOOL "NOT GMX_DEVELOPER_BUILD" ON)
284 option(GMX_BUILD_SHARED_EXE
285 "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."
287 mark_as_advanced(GMX_BUILD_SHARED_EXE)
289 option(GMX_PHYSICAL_VALIDATION
290 "Include physical validation tests in ctest environment. These can then be called using 'make check-phys' or
291 'make check-all'. Warning: Running the physical validation tests takes significantly more time than other tests!"
293 mark_as_advanced(GMX_PHYSICAL_VALIDATION)
295 ######################################################################
296 # Detect OpenMP support
297 ######################################################################
298 # The OpenMP detection _must_ come before tests for other CFLAGS.
299 include(gmxManageOpenMP)
303 ######################################################################
305 # These need to be done early (before further tests).
306 #####################################################################
311 # This variable should be used for additional compiler flags which are not
312 # generated in gmxCFlags nor are SIMD or MPI related.
314 # TODO These variables should be consolidated into
315 # EXTRA_COMPILER_FLAGS so that we we don't perpetrate bugs where
316 # things that work in C compilation (e.g. merging from old branches)
317 # also work for C++ compilation.
318 set(EXTRA_C_FLAGS "")
319 set(EXTRA_CXX_FLAGS "")
321 # Run through a number of tests for buggy compilers and other issues
322 include(gmxTestCompilerProblems)
323 gmx_test_compiler_problems()
325 # Implement double-precision option. This is complicated because we
326 # need installed headers to use the precision mode of the build that
327 # produced the library, but cannot use config.h in that case. We also
328 # want such variables to always have a definition, because #if is more
329 # robust than #ifdef. So, we put this value on the compiler command
332 # GMX_RELAXED_DOUBLE_PRECISION does not need to be handled here,
333 # because no installed header needs it
335 set(GMX_DOUBLE_VALUE 1)
337 set(GMX_DOUBLE_VALUE 0)
339 add_definitions(-DGMX_DOUBLE=${GMX_DOUBLE_VALUE})
340 list(APPEND INSTALLED_HEADER_DEFINITIONS "-DGMX_DOUBLE=${GMX_DOUBLE_VALUE}")
343 list(APPEND GMX_EXTRA_LIBRARIES "wsock32")
344 add_definitions(-DGMX_HAVE_WINSOCK)
349 ########################################################################
350 # Basic system tests (standard libraries, headers, functions, types) #
351 ########################################################################
352 include(CheckIncludeFiles)
353 include(CheckIncludeFileCXX)
354 check_include_files(unistd.h HAVE_UNISTD_H)
355 check_include_files(pwd.h HAVE_PWD_H)
356 check_include_files(dirent.h HAVE_DIRENT_H)
357 check_include_files(time.h HAVE_TIME_H)
358 check_include_files(sys/time.h HAVE_SYS_TIME_H)
359 check_include_files(io.h HAVE_IO_H)
360 check_include_files(sched.h HAVE_SCHED_H)
362 include(CheckCXXSymbolExists)
363 check_cxx_symbol_exists(gettimeofday sys/time.h HAVE_GETTIMEOFDAY)
364 check_cxx_symbol_exists(sysconf unistd.h HAVE_SYSCONF)
365 check_cxx_symbol_exists(nice unistd.h HAVE_NICE)
366 check_cxx_symbol_exists(fsync unistd.h HAVE_FSYNC)
367 check_cxx_symbol_exists(_fileno stdio.h HAVE__FILENO)
368 check_cxx_symbol_exists(fileno stdio.h HAVE_FILENO)
369 check_cxx_symbol_exists(_commit io.h HAVE__COMMIT)
370 check_cxx_symbol_exists(sigaction signal.h HAVE_SIGACTION)
372 # We cannot check for the __builtins as symbols, but check if code compiles
373 check_cxx_source_compiles("int main(){ return __builtin_clz(1);}" HAVE_BUILTIN_CLZ)
374 check_cxx_source_compiles("int main(){ return __builtin_clzll(1);}" HAVE_BUILTIN_CLZLL)
376 check_cxx_source_compiles("#include <intrin.h>\n int main(){unsigned long r;unsigned long i=1;_BitScanReverse(&r,i);return r;}" HAVE_BITSCANREVERSE)
377 check_cxx_source_compiles("#include <intrin.h>\n int main(){unsigned long r;unsigned __int64 i=1;_BitScanReverse(&r,i);return r;}" HAVE_BITSCANREVERSE64)
378 elseif(CMAKE_CXX_COMPILER_ID MATCHES "XL")
379 check_cxx_source_compiles("int main(){ return __cntlz4(1);}" HAVE_CNTLZ4)
380 check_cxx_source_compiles("int main(){ return __cntlz8(1);}" HAVE_CNTLZ8)
383 include(CheckLibraryExists)
384 find_library(HAVE_LIBM m)
385 mark_as_advanced(HAVE_LIBM)
386 check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME)
387 check_library_exists(m feenableexcept "" HAVE_FEENABLEEXCEPT)
388 check_library_exists(m fedisableexcept "" HAVE_FEDISABLEEXCEPT)
390 include(TestSchedAffinity)
391 test_sched_affinity(HAVE_SCHED_AFFINITY)
393 # Aligned memory allocation. We need to check for both mm_malloc(),
394 # posix_memalign(), memalign(), and on windows also _aligned_malloc()
395 include(gmxTestMMMalloc)
396 gmx_test_mm_malloc(HAVE__MM_MALLOC)
397 check_cxx_symbol_exists(posix_memalign stdlib.h HAVE_POSIX_MEMALIGN)
398 check_cxx_symbol_exists(memalign stdlib.h HAVE_MEMALIGN)
400 # No need to waste time on this test on platforms where it will never be true
401 check_cxx_symbol_exists(_aligned_malloc stdlib.h HAVE__ALIGNED_MALLOC)
404 include(TestBigEndian)
405 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
407 gmx_set_boolean(GMX_USE_NICE "HAVE_UNISTD_H AND HAVE_NICE")
409 # Management of GROMACS options for specific toolchains should go
410 # here. Because the initial settings for some of the main options have
411 # already happened, but things like library detection and MPI compiler
412 # feature detection have not, the docstrings for any over-rides of
413 # GROMACS defaults or user settings will make sense. Also, any
414 # toolchain-related reasons for choosing whether to detect various
415 # things can be sorted out now, before the detection takes place.
416 if(GMX_TARGET_FUJITSU_SPARC64)
417 include(gmxManageFujitsuSparc64)
420 ########################################################################
421 #Process MPI settings
422 ########################################################################
423 include(gmxManageMPI)
425 ########################################################################
426 #Process MiMiC settings
427 ########################################################################
428 include(gmxManageMimic)
430 ########################################################################
431 #Process shared/static library settings
432 ########################################################################
433 include(gmxManageSharedLibraries)
436 ########################################################################
437 # Find external packages #
438 ########################################################################
440 # Unconditionally find the package, as it is also required for unit
441 # tests. This exports LIBXML2_FOUND, which we should not use because
442 # it does not tell us that linking will succeed. Instead, we test that
444 #if(DEFINED LIBXML2_LIBRARIES)
445 # set(LibXml2_FIND_QUIETLY TRUE)
447 #find_package(LibXml2)
448 #include(gmxTestLibXml2)
449 #gmx_test_libxml2(HAVE_LIBXML2)
450 #option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${HAVE_LIBXML2})
452 #mark_as_advanced(GMX_XML)
453 # Don't actually do anything, since libxml2 is currently not used by libgromacs
454 #if(GMX_XML AND NOT HAVE_LIBXML2)
455 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
458 # include_directories(${LIBXML2_INCLUDE_DIR})
459 # set(PKG_XML libxml-2.0)
460 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
465 "Use hwloc portable hardware locality library"
469 # Find quietly the second time.
470 if(DEFINED HWLOC_LIBRARIES)
471 set(Hwloc_FIND_QUIETLY TRUE)
473 find_package(Hwloc 1.5)
476 if (HWLOC_LIBRARIES MATCHES ".a$")
477 set(_STATIC_HWLOC TRUE)
480 gmx_check_if_changed(HWLOC_FOUND_CHANGED HWLOC_FOUND)
481 if (_STATIC_HWLOC AND HWLOC_FOUND_CHANGED)
482 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.")
483 set(GMX_USE_HWLOC OFF)
485 set(GMX_USE_HWLOC ON)
489 include_directories(SYSTEM ${HWLOC_INCLUDE_DIRS})
490 list(APPEND GMX_EXTRA_LIBRARIES ${HWLOC_LIBRARIES})
492 elseif(GMX_HWLOC_FORCE)
493 message(FATAL_ERROR "Hwloc package support required, but not found.")
497 option(GMX_EXTERNAL_TINYXML2 "Use external TinyXML-2 instead of compiling the version bundled with GROMACS." OFF)
498 mark_as_advanced(GMX_EXTERNAL_TINYXML2)
499 if(GMX_EXTERNAL_TINYXML2)
500 # Find an external TinyXML-2 library.
501 find_package(TinyXML-2 3.0.0)
502 set(HAVE_TINYXML2 ${TinyXML2_FOUND})
503 if(NOT HAVE_TINYXML2)
504 message(FATAL_ERROR "External TinyXML-2 could not be found, please adjust your search paths")
508 option(GMX_EXTRAE "Add support for tracing using EXTRAE" OFF)
509 mark_as_advanced(GMX_EXTRAE)
514 include_directories(SYSTEM ${EXTRAE_INCLUDE_DIR})
517 message(FATAL_ERROR "EXTRAE library was not found. Please add the correct path to CMAKE_PREFIX_PATH")
521 option(GMX_X11 "Use X window system" OFF)
524 # X11 includes/libraries are only set in the ngmx subdirectory!
527 "X11 include files and/or libraries were not found. "
528 "Set GMX_X11=OFF to compile without X11 support. "
529 "gmx view will not be available.")
531 include_directories(SYSTEM ${X11_INCLUDE_DIR})
535 # Enable core threading facilities
536 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include")
538 # enable MPI functions
540 set(MPI_IN_PLACE_EXISTS 1)
542 # If atomics are manually disabled a define is needed because atomics.h doesn't depend on config.h
543 if (TMPI_ATOMICS_DISABLED)
544 add_definitions(-DTMPI_ATOMICS_DISABLED)
547 include(gmxManageTNG)
549 include(gmxManageLmfit)
552 # now that we have detected the dependencies, do the second configure pass
555 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_CUDA_CLANG_LINK_LIBS})
556 link_directories("${GMX_CUDA_CLANG_LINK_DIRS}")
565 set(GMX_NATIVE_WINDOWS 1)
566 # This makes windows.h not declare min/max as macros that would break
567 # C++ code using std::min/std::max.
568 add_definitions(-DNOMINMAX)
571 if(CMAKE_SYSTEM_NAME STREQUAL "Darwin") #Work-around for cmake bug #10837
572 if (CMAKE_COMPILER_IS_GNUCC OR CMAKE_C_COMPILER_ID MATCHES "Intel" OR CMAKE_C_COMPILER_ID MATCHES "Clang")
573 set(CMAKE_INCLUDE_SYSTEM_FLAG_C "-isystem ")
575 if (CMAKE_COMPILER_IS_GNUCXX OR CMAKE_CXX_COMPILER_ID MATCHES "Intel" OR CMAKE_CXX_COMPILER_ID MATCHES "Clang")
576 set(CMAKE_INCLUDE_SYSTEM_FLAG_CXX "-isystem ")
580 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING" ON)
581 mark_as_advanced(GMX_BUILD_UNITTESTS)
582 gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF)
584 ########################################################################
585 # Our own GROMACS tests
586 ########################################################################
588 add_definitions( -DHAVE_CONFIG_H )
589 include_directories(BEFORE ${CMAKE_SOURCE_DIR}/src)
590 # TODO required at high level because both libgromacs and progs/mdrun
591 # require it, both for thread-MPI and its atomics and mutexes.
592 include_directories(BEFORE SYSTEM ${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include)
593 # Required for config.h, maybe should only be set in src/CMakeLists.txt
594 include_directories(BEFORE ${CMAKE_BINARY_DIR}/src)
596 include(gmxTestInlineASM)
597 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
599 include(gmxSetBuildInformation)
600 gmx_set_build_information()
602 gmx_option_multichoice(
604 "Use low-latency RDTSCP instruction for CPU-based timers for mdrun execution; might need to be off when compiling for heterogeneous environments)"
607 mark_as_advanced(GMX_USE_RDTSCP)
609 macro(gmx_check_rdtscp)
610 if (CPU_DETECTION_FEATURES MATCHES "rdtscp")
612 set(RDTSCP_DETECTION_MESSAGE " - detected on the build host")
614 set(RDTSCP_DETECTION_MESSAGE " - not detected on the build host")
619 if (GMX_USE_RDTSCP STREQUAL "ON")
621 elseif(GMX_USE_RDTSCP STREQUAL "DETECT")
623 elseif(GMX_USE_RDTSCP STREQUAL "AUTO")
624 # If the user specified automated SIMD selection, that the choice
625 # is made based on detection on the build host. If so, then RDTSCP
626 # should be chosen the same way.
628 # If the user specified an AVX SIMD level (e.g. when
629 # cross-compiling GROMACS) then they will get our best guess, ie
630 # that in practice AVX mostly correlates with rdtscp (and anyway
631 # is only relevant in rather old x86 hardware).
632 if (GMX_SIMD STREQUAL "AUTO")
634 elseif (GMX_SIMD MATCHES "AVX")
638 gmx_check_if_changed(HAVE_RDTSCP_CHANGED HAVE_RDTSCP)
639 if (HAVE_RDTSCP_CHANGED)
641 message(STATUS "Enabling RDTSCP support${RDTSCP_DETECTION_MESSAGE}")
643 message(STATUS "Disabling RDTSCP support${RDTSCP_DETECTION_MESSAGE}")
647 include(gmxTestLargeFiles)
648 gmx_test_large_files(GMX_LARGEFILES)
650 include(gmxTestSignal)
651 gmx_test_sigusr1(HAVE_SIGUSR1)
653 include(gmxTestPipes)
654 gmx_test_pipes(HAVE_PIPES)
657 gmx_test_xdr(GMX_SYSTEM_XDR)
658 # Darwin has system XDR, but it uses a three-argument flavour of
659 # xdrproc_t that it guarantees will still work if you pass the normal
660 # two-argument xdr filters, but gcc 8 warns about the cast necessary
661 # to do that, so it's simpler to just use our own XDR library.
663 # TODO It would be better to craft a cmake test which fails if such
664 # XDR operations cause warnings, and succeeds otherwise, because it is
665 # generally preferable to use system libraries where possible.
666 if(NOT GMX_SYSTEM_XDR OR CMAKE_SYSTEM_NAME STREQUAL "Darwin")
667 set(GMX_INTERNAL_XDR 1)
671 ##################################################
672 # Process SIMD instruction settings
673 ##################################################
674 # This checks what flags to add in order to
675 # support the SIMD instructions we need, it sets
676 # correct defines for the SIMD instructions supported,
677 # and adds advanced options to control accuracy
678 # for SIMD math operations.
679 include(gmxManageSimd)
682 include(gmxManageCycleCounters)
683 gmx_manage_cycle_counters()
685 # Process QM/MM Settings
686 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
687 set(GMX_QMMM_GAUSSIAN 1)
688 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
689 set(GMX_QMMM_MOPAC 1)
690 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
691 set(GMX_QMMM_GAMESS 1)
692 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
694 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
697 gmx_invalid_option_value(GMX_QMMM_PROGRAM)
701 ##################################################
702 # Process FFT library settings
703 ##################################################
704 include(gmxManageFFTLibraries)
707 include(gmxManageLinearAlgebraLibraries)
709 include(gmxManagePluginSupport)
712 if(NOT GMX_VMD_PLUGIN_PATH)
717 # Link real-time library for POSIX timers. The check for clock_gettime
718 # confirms the linkability of rt.
719 if(HAVE_TIME_H AND HAVE_UNISTD_H AND HAVE_CLOCK_GETTIME)
720 list(APPEND GMX_EXTRA_LIBRARIES rt)
723 # Math and thread libraries must often come after all others when linking...
725 list(APPEND GMX_PUBLIC_LIBRARIES m)
728 option(GMX_NACL "Configure for Native Client builds" OFF)
730 list(APPEND GMX_EXTRA_LIBRARIES nosys)
731 set(GMX_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -lnosys")
732 # TODO: Is this still necessary with the check for its presence?
736 mark_as_advanced(GMX_NACL)
739 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
740 "Path to swindirect.h")
741 include_directories(${COREWRAP_INCLUDE_DIR})
744 # Value of GMX_BUILD_HELP=AUTO tries to generate things, but will only
745 # produce warnings if that fails.
746 set(build_help_default AUTO)
747 if (SOURCE_IS_SOURCE_DISTRIBUTION OR CMAKE_CROSSCOMPILING)
748 set(build_help_default OFF)
750 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)" ${build_help_default})
751 mark_as_advanced(GMX_BUILD_HELP)
752 if (GMX_BUILD_HELP AND SOURCE_IS_SOURCE_DISTRIBUTION AND BUILD_IS_INSOURCE)
754 "Rebuilding shell completions or man pages is not supported for "
755 "in-source builds from a source distribution. "
756 "Set GMX_BUILD_HELP=OFF or do an out-of-source build to proceed.")
759 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
760 # these are set after everything else
761 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
762 set(CMAKE_C_FLAGS "${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
763 set(CMAKE_CXX_FLAGS "${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}")
764 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
765 set(CMAKE_SHARED_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
767 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
768 message("CMAKE_C_FLAGS: ${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
769 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
770 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
771 message("CMAKE_CXX_FLAGS: ${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}")
772 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
773 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
774 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
775 message("CMAKE_SHARED_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
778 ########################################################################
779 # Specify install locations
780 ########################################################################
781 # Use GNUInstallDirs to set paths on multiarch systems.
782 include(GNUInstallDirs)
784 set(GMX_INSTALL_DATASUBDIR "gromacs" CACHE STRING "Subdirectory for GROMACS data under CMAKE_INSTALL_DATADIR")
785 mark_as_advanced(GMX_INSTALL_DATASUBDIR)
787 # Internal convenience so we do not have to join two path segments in the code
788 set(GMX_INSTALL_GMXDATADIR ${CMAKE_INSTALL_DATADIR}/${GMX_INSTALL_DATASUBDIR})
790 # If the nesting level wrt. the installation root is changed,
791 # gromacs-config.cmake.cmakein needs to be adapted.
792 set(GMX_INSTALL_CMAKEDIR ${CMAKE_INSTALL_DATAROOTDIR}/cmake)
794 # TODO: Make GMXRC adapt if this is changed
795 set(GMX_INSTALL_PKGCONFIGDIR ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
796 set(GMX_INSTALL_OCLDIR ${GMX_INSTALL_GMXDATADIR}/opencl)
798 list(APPEND INSTALLED_HEADER_INCLUDE_DIRS ${CMAKE_INSTALL_INCLUDEDIR})
800 # Binary and library suffix options
801 include(gmxManageSuffixes)
803 ################################################################
804 # Shared library load path settings
805 ################################################################
806 if(NOT GMX_BUILD_SHARED_EXE)
808 set(CMAKE_SKIP_RPATH TRUE)
809 set(CMAKE_EXE_LINK_DYNAMIC_C_FLAGS) # remove -Wl,-Bdynamic
810 set(CMAKE_EXE_LINK_DYNAMIC_CXX_FLAGS)
812 # The build folder always has bin/ and lib/; if we are also going to
813 # install to lib/, then the installation RPATH works also in the build
814 # tree. This makes installation slightly faster (no need to rewrite the
815 # RPATHs), and makes the binaries in the build tree relocatable.
816 if(CMAKE_INSTALL_LIBDIR STREQUAL "lib")
817 set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
819 cmake_policy(SET CMP0068 NEW) # From CMake-3.9
820 set(CMAKE_BUILD_WITH_INSTALL_NAME_DIR TRUE)
823 # Set the RPATH as relative to the executable location to make the
824 # binaries relocatable.
825 if(CMAKE_SYSTEM_NAME STREQUAL "Darwin") #Assume OS X >=10.5
826 set(CMAKE_INSTALL_RPATH "@loader_path/../${CMAKE_INSTALL_LIBDIR}")
827 set(CMAKE_INSTALL_NAME_DIR ${CMAKE_INSTALL_RPATH})
829 set(CMAKE_INSTALL_RPATH "\$ORIGIN/../${CMAKE_INSTALL_LIBDIR}")
831 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
832 set(CMAKE_MACOSX_RPATH 1)
835 #COPYING file: Only necessary for binary distributions.
836 #Simpler to always install.
837 install(FILES COPYING DESTINATION ${GMX_INSTALL_GMXDATADIR} COMPONENT data)
839 if (GMX_BUILD_FOR_COVERAGE)
840 # Code heavy with asserts makes conditional coverage close to useless metric,
841 # as by design most of the false branches are impossible to trigger in
842 # correctly functioning code. And the benefit of testing those that could
843 # be triggered by using an API against its specification isn't usually
845 add_definitions(-DNDEBUG -DGMX_DISABLE_ASSERTS)
849 include(tests/CheckTarget.cmake)
852 if (NOT GMX_BUILD_MDRUN_ONLY)
853 find_package(ImageMagick QUIET COMPONENTS convert)
854 include(gmxTestImageMagick)
855 GMX_TEST_IMAGEMAGICK(IMAGE_CONVERT_POSSIBLE)
856 add_subdirectory(docs)
857 add_subdirectory(share)
858 add_subdirectory(scripts)
860 add_subdirectory(src)
863 add_subdirectory(tests)
866 gmx_cpack_write_config()
868 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
869 # Don't bother the user after the first configure pass.
870 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
871 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
873 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
875 #######################
877 #######################
878 CONFIGURE_FILE( "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
879 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
881 ###########################
882 ADD_CUSTOM_TARGET(uninstall
883 "${CMAKE_COMMAND}" -P
884 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
885 ###########################
886 set_directory_properties(PROPERTIES
887 ADDITIONAL_MAKE_CLEAN_FILES "install_manifest.txt")