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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29 # in the README & COPYING files - if they are missing, get the
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)
37 # CMake modules/macros are in a subdirectory to keep this file cleaner
38 # This needs to be set before project() in order to pick up toolchain files
39 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
43 set(CMAKE_CXX_STANDARD 14)
44 set(CMAKE_CXX_STANDARD_REQUIRED ON)
45 set(CMAKE_CXX_EXTENSIONS OFF)
47 include(gmxManageCcache)
49 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
50 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
51 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
53 # Set up common version variables, as well as general information about
54 # the build tree (whether the build is from a source package or from a git
55 # repository). Also declares a few functions that will be used for generating
56 # version info files later.
57 include(gmxBuildTreeInfo)
58 include(gmxVersionInfo)
60 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
61 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
63 if("${CMAKE_INSTALL_PREFIX}" STREQUAL "${CMAKE_BINARY_DIR}")
64 message(FATAL_ERROR "GROMACS cannot be installed into the build tree, choose a different location for CMAKE_INSTALL_PREFIX")
67 include(gmxBuildTypeReference)
68 include(gmxBuildTypeProfile)
69 include(gmxBuildTypeTSAN)
70 include(gmxBuildTypeASAN)
71 include(gmxBuildTypeMSAN)
72 include(gmxBuildTypeReleaseWithAssert)
74 if(NOT CMAKE_BUILD_TYPE)
75 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference RelWithAssert Profile TSAN ASAN MSAN." FORCE)
76 # Set the possible values of build type for cmake-gui
77 set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
78 "MinSizeRel" "RelWithDebInfo" "Reference" "RelWithAssert" "Profile" "TSAN" "ASAN" "MSAN")
80 if(CMAKE_CONFIGURATION_TYPES)
81 # Add appropriate GROMACS-specific build types for the Visual
82 # Studio generator (Debug, Release, MinSizeRel and RelWithDebInfo
83 # are already present by default).
84 list(APPEND CMAKE_CONFIGURATION_TYPES "RelWithAssert" "Reference")
85 list(REMOVE_DUPLICATES CMAKE_CONFIGURATION_TYPES)
86 set(CMAKE_CONFIGURATION_TYPES "${CMAKE_CONFIGURATION_TYPES}" CACHE STRING
87 "List of configuration types"
90 set(build_types_with_explicit_flags RELEASE DEBUG RELWITHDEBINFO RELWITHASSERT MINSIZEREL PROFILE)
92 set_property(GLOBAL PROPERTY FIND_LIBRARY_USE_LIB64_PATHS ON)
94 include(gmxCTestUtilities)
97 include(gmxCPackUtilities)
100 # Variables that accumulate stuff influencing the installed headers
101 set(INSTALLED_HEADER_INCLUDE_DIRS "")
102 set(INSTALLED_HEADER_DEFINITIONS "")
104 ########################################################################
105 # Global non-cache variables for implementing the build system
106 ########################################################################
108 # These variables collect libraries that GROMACS requires for
109 # linking. They should be appended to with list(APPEND ${name}
110 # new-library) calls. They are:
111 # - Libraries that are required for libgromacs (only)
112 set(GMX_EXTRA_LIBRARIES "")
113 # - Libraries that are required for all code in the repository
114 set(GMX_COMMON_LIBRARIES "")
115 # - Libraries that all code linked against libgromacs needs
116 # (i.e., something that is exposed in installed headers).
117 set(GMX_PUBLIC_LIBRARIES "")
119 ########################################################################
120 # Check and warn if cache generated on a different host is being reused
121 ########################################################################
123 execute_process(COMMAND hostname
124 OUTPUT_VARIABLE TMP_HOSTNAME
125 OUTPUT_STRIP_TRAILING_WHITESPACE)
126 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
128 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
129 is being reused! This could lead to inconsistencies; therefore, it is
130 recommended to regenerate the cache!")
132 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
133 "Hostname of the machine where the cache was generated.")
136 ########################################################################
137 # Detect architecture before setting options so we can alter defaults
138 ########################################################################
139 # Detect the architecture the compiler is targetting, detect
140 # SIMD instructions possibilities on that hardware, suggest SIMD instruction set
141 # to use if none is specified, and populate the cache option for CPU
143 include(gmxDetectTargetArchitecture)
144 gmx_detect_target_architecture()
146 ########################################################################
147 # User input options #
148 ########################################################################
149 include(gmxOptionUtilities)
151 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
153 # Fujitsu only has SIMD in double precision, so this will be faster
154 gmx_set_boolean(GMX_DOUBLE_DEFAULT GMX_TARGET_FUJITSU_SPARC64)
155 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" ${GMX_DOUBLE_DEFAULT})
156 option(GMX_RELAXED_DOUBLE_PRECISION "Accept single precision 1/sqrt(x) when using Fujitsu HPC-ACE SIMD" OFF)
157 mark_as_advanced(GMX_RELAXED_DOUBLE_PRECISION)
159 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
160 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
161 gmx_dependent_option(
163 "Enable MPI_IN_PLACE for MPIs that have it defined"
166 mark_as_advanced(GMX_MPI_IN_PLACE)
168 option(GMX_MIMIC "Enable MiMiC QM/MM interface (CPMD is required)" OFF)
170 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
171 mark_as_advanced(GMX_FAHCORE)
173 option(GMX_COOL_QUOTES "Enable GROMACS cool quotes" ON)
174 mark_as_advanced(GMX_COOL_QUOTES)
175 gmx_add_cache_dependency(GMX_COOL_QUOTES BOOL "NOT GMX_FAHCORE" OFF)
177 option(GMX_USE_OPENCL "Enable OpenCL acceleration" OFF)
179 # The earliest version of the CUDA toolkit that supports c++14 is 9.0
180 set(REQUIRED_CUDA_VERSION 9.0)
181 set(REQUIRED_CUDA_COMPUTE_CAPABILITY 3.0)
183 # OpenCL required version: 1.2 or newer
184 set(REQUIRED_OPENCL_MIN_VERSION_MAJOR 1)
185 set(REQUIRED_OPENCL_MIN_VERSION_MINOR 2)
186 set(REQUIRED_OPENCL_MIN_VERSION ${REQUIRED_OPENCL_MIN_VERSION_MAJOR}.${REQUIRED_OPENCL_MIN_VERSION_MINOR})
188 if(NOT GMX_USE_OPENCL)
189 # CUDA detection is done only if GMX_USE_OPENCL is OFF.
190 include(gmxManageGPU)
191 set(GMX_USE_CUDA ${GMX_GPU})
193 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_CUDA")
195 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_NONE")
198 #Now the OpenCL path (for both AMD and NVIDIA)
200 include(gmxManageOpenCL)
201 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_OPENCL")
203 message(FATAL_ERROR "OpenCL requested but GPU option is not enabled (try -DGMX_GPU=on) ")
207 gmx_option_multichoice(
209 "SIMD instruction set for CPU kernels and compiler optimization"
211 AUTO None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 AVX2_128 AVX_512 AVX_512_KNL MIC ARM_NEON ARM_NEON_ASIMD IBM_VMX IBM_VSX Sparc64_HPC_ACE Reference)
214 set(GMX_FFT_LIBRARY_DEFAULT "mkl")
216 set(GMX_FFT_LIBRARY_DEFAULT "fftw3")
219 gmx_option_multichoice(
222 "${GMX_FFT_LIBRARY_DEFAULT}"
223 fftw3 mkl "fftpack[built-in]")
224 gmx_dependent_option(
226 "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack."
228 "GMX_FFT_LIBRARY STREQUAL FFTW3")
229 gmx_dependent_option(
230 GMX_DISABLE_FFTW_MEASURE
231 "Do not optimize FFTW setups (not needed with SSE)"
233 "GMX_FFT_LIBRARY STREQUAL FFTW3")
234 mark_as_advanced(GMX_BUILD_OWN_FFTW)
235 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
237 gmx_option_multichoice(
239 "QM package for QM/MM"
241 none gaussian mopac gamess orca)
243 gmx_dependent_cache_variable(GMX_SIMD_REF_FLOAT_WIDTH "Reference SIMD single precision width" STRING "4" "GMX_SIMD STREQUAL REFERENCE")
244 gmx_dependent_cache_variable(GMX_SIMD_REF_DOUBLE_WIDTH "Reference SIMD double precision width" STRING "2" "GMX_SIMD STREQUAL REFERENCE")
246 # This should be moved to a separate NBNXN cmake module when that code is cleaned up and modularized
248 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
249 mark_as_advanced(GMX_BROKEN_CALLOC)
251 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
253 option(GMX_USE_TNG "Use the TNG library for trajectory I/O" ON)
255 option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
257 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
258 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
260 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
261 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
263 option(GMX_BUILD_FOR_COVERAGE
264 "Tune build for better code coverage metrics (e.g., disable asserts)"
266 mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
268 option(GMX_DEVELOPER_BUILD
269 "Enable Developer convenience features: always build unit-tests"
271 mark_as_advanced(GMX_DEVELOPER_BUILD)
273 gmx_set_boolean(GMX_COMPILER_WARNINGS_DEFAULT "NOT SOURCE_IS_SOURCE_DISTRIBUTION")
274 option(GMX_COMPILER_WARNINGS
275 "Enable a default set of compiler warnings"
276 ${GMX_COMPILER_WARNINGS_DEFAULT})
277 mark_as_advanced(GMX_COMPILER_WARNINGS)
278 # Always turn on compiler warnings with a developer build.
279 gmx_add_cache_dependency(GMX_COMPILER_WARNINGS BOOL "NOT GMX_DEVELOPER_BUILD" ON)
281 option(GMX_BUILD_SHARED_EXE
282 "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."
284 mark_as_advanced(GMX_BUILD_SHARED_EXE)
286 option(GMX_PHYSICAL_VALIDATION
287 "Include physical validation tests in ctest environment. These can then be called using 'make check-phys' or
288 'make check-all'. Warning: Running the physical validation tests takes significantly more time than other tests!"
290 mark_as_advanced(GMX_PHYSICAL_VALIDATION)
292 ######################################################################
293 # Detect OpenMP support
294 ######################################################################
295 # The OpenMP detection _must_ come before tests for other CFLAGS.
296 include(gmxManageOpenMP)
300 ######################################################################
302 # These need to be done early (before further tests).
303 #####################################################################
308 # This variable should be used for additional compiler flags which are not
309 # generated in gmxCFlags nor are SIMD or MPI related.
311 # TODO These variables should be consolidated into
312 # EXTRA_COMPILER_FLAGS so that we we don't perpetrate bugs where
313 # things that work in C compilation (e.g. merging from old branches)
314 # also work for C++ compilation.
315 set(EXTRA_C_FLAGS "")
316 set(EXTRA_CXX_FLAGS "")
318 # Run through a number of tests for buggy compilers and other issues
319 include(gmxTestCompilerProblems)
320 gmx_test_compiler_problems()
322 # Implement double-precision option. This is complicated because we
323 # need installed headers to use the precision mode of the build that
324 # produced the library, but cannot use config.h in that case. We also
325 # want such variables to always have a definition, because #if is more
326 # robust than #ifdef. So, we put this value on the compiler command
329 # GMX_RELAXED_DOUBLE_PRECISION does not need to be handled here,
330 # because no installed header needs it
332 set(GMX_DOUBLE_VALUE 1)
334 set(GMX_DOUBLE_VALUE 0)
336 add_definitions(-DGMX_DOUBLE=${GMX_DOUBLE_VALUE})
337 list(APPEND INSTALLED_HEADER_DEFINITIONS "-DGMX_DOUBLE=${GMX_DOUBLE_VALUE}")
340 list(APPEND GMX_EXTRA_LIBRARIES "wsock32")
341 add_definitions(-DGMX_HAVE_WINSOCK)
346 ########################################################################
347 # Basic system tests (standard libraries, headers, functions, types) #
348 ########################################################################
349 include(CheckIncludeFiles)
350 include(CheckIncludeFileCXX)
351 check_include_files(unistd.h HAVE_UNISTD_H)
352 check_include_files(pwd.h HAVE_PWD_H)
353 check_include_files(dirent.h HAVE_DIRENT_H)
354 check_include_files(time.h HAVE_TIME_H)
355 check_include_files(sys/time.h HAVE_SYS_TIME_H)
356 check_include_files(io.h HAVE_IO_H)
357 check_include_files(sched.h HAVE_SCHED_H)
359 include(CheckCXXSymbolExists)
360 check_cxx_symbol_exists(gettimeofday sys/time.h HAVE_GETTIMEOFDAY)
361 check_cxx_symbol_exists(sysconf unistd.h HAVE_SYSCONF)
362 check_cxx_symbol_exists(nice unistd.h HAVE_NICE)
363 check_cxx_symbol_exists(fsync unistd.h HAVE_FSYNC)
364 check_cxx_symbol_exists(_fileno stdio.h HAVE__FILENO)
365 check_cxx_symbol_exists(fileno stdio.h HAVE_FILENO)
366 check_cxx_symbol_exists(_commit io.h HAVE__COMMIT)
367 check_cxx_symbol_exists(sigaction signal.h HAVE_SIGACTION)
369 # We cannot check for the __builtins as symbols, but check if code compiles
370 check_cxx_source_compiles("int main(){ return __builtin_clz(1);}" HAVE_BUILTIN_CLZ)
371 check_cxx_source_compiles("int main(){ return __builtin_clzll(1);}" HAVE_BUILTIN_CLZLL)
373 check_cxx_source_compiles("#include <intrin.h>\n int main(){unsigned long r;unsigned long i=1;_BitScanReverse(&r,i);return r;}" HAVE_BITSCANREVERSE)
374 check_cxx_source_compiles("#include <intrin.h>\n int main(){unsigned long r;unsigned __int64 i=1;_BitScanReverse(&r,i);return r;}" HAVE_BITSCANREVERSE64)
375 elseif(CMAKE_CXX_COMPILER_ID MATCHES "XL")
376 check_cxx_source_compiles("int main(){ return __cntlz4(1);}" HAVE_CNTLZ4)
377 check_cxx_source_compiles("int main(){ return __cntlz8(1);}" HAVE_CNTLZ8)
380 include(CheckLibraryExists)
381 find_library(HAVE_LIBM m)
382 mark_as_advanced(HAVE_LIBM)
383 check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME)
384 check_library_exists(m feenableexcept "" HAVE_FEENABLEEXCEPT)
385 check_library_exists(m fedisableexcept "" HAVE_FEDISABLEEXCEPT)
387 include(TestSchedAffinity)
388 test_sched_affinity(HAVE_SCHED_AFFINITY)
390 # Aligned memory allocation. We need to check for both mm_malloc(),
391 # posix_memalign(), memalign(), and on windows also _aligned_malloc()
392 include(gmxTestMMMalloc)
393 gmx_test_mm_malloc(HAVE__MM_MALLOC)
394 check_cxx_symbol_exists(posix_memalign stdlib.h HAVE_POSIX_MEMALIGN)
395 check_cxx_symbol_exists(memalign stdlib.h HAVE_MEMALIGN)
397 # No need to waste time on this test on platforms where it will never be true
398 check_cxx_symbol_exists(_aligned_malloc stdlib.h HAVE__ALIGNED_MALLOC)
401 include(TestBigEndian)
402 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
404 gmx_set_boolean(GMX_USE_NICE "HAVE_UNISTD_H AND HAVE_NICE")
406 # Management of GROMACS options for specific toolchains should go
407 # here. Because the initial settings for some of the main options have
408 # already happened, but things like library detection and MPI compiler
409 # feature detection have not, the docstrings for any over-rides of
410 # GROMACS defaults or user settings will make sense. Also, any
411 # toolchain-related reasons for choosing whether to detect various
412 # things can be sorted out now, before the detection takes place.
413 if(GMX_TARGET_FUJITSU_SPARC64)
414 include(gmxManageFujitsuSparc64)
417 ########################################################################
418 #Process MPI settings
419 ########################################################################
420 include(gmxManageMPI)
422 ########################################################################
423 #Process MiMiC settings
424 ########################################################################
425 include(gmxManageMimic)
427 ########################################################################
428 #Process shared/static library settings
429 ########################################################################
430 include(gmxManageSharedLibraries)
433 ########################################################################
434 # Find external packages #
435 ########################################################################
437 # Unconditionally find the package, as it is also required for unit
438 # tests. This exports LIBXML2_FOUND, which we should not use because
439 # it does not tell us that linking will succeed. Instead, we test that
441 #if(DEFINED LIBXML2_LIBRARIES)
442 # set(LibXml2_FIND_QUIETLY TRUE)
444 #find_package(LibXml2)
445 #include(gmxTestLibXml2)
446 #gmx_test_libxml2(HAVE_LIBXML2)
447 #option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${HAVE_LIBXML2})
449 #mark_as_advanced(GMX_XML)
450 # Don't actually do anything, since libxml2 is currently not used by libgromacs
451 #if(GMX_XML AND NOT HAVE_LIBXML2)
452 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
455 # include_directories(${LIBXML2_INCLUDE_DIR})
456 # set(PKG_XML libxml-2.0)
457 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
462 "Use hwloc portable hardware locality library"
466 # Find quietly the second time.
467 if(DEFINED HWLOC_LIBRARIES)
468 set(Hwloc_FIND_QUIETLY TRUE)
470 find_package(Hwloc 1.5)
473 if (HWLOC_LIBRARIES MATCHES ".a$")
474 set(_STATIC_HWLOC TRUE)
477 gmx_check_if_changed(HWLOC_FOUND_CHANGED HWLOC_FOUND)
478 if (_STATIC_HWLOC AND HWLOC_FOUND_CHANGED)
479 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.")
480 set(GMX_USE_HWLOC OFF)
482 set(GMX_USE_HWLOC ON)
486 include_directories(SYSTEM ${HWLOC_INCLUDE_DIRS})
487 list(APPEND GMX_EXTRA_LIBRARIES ${HWLOC_LIBRARIES})
489 elseif(GMX_HWLOC_FORCE)
490 message(FATAL_ERROR "Hwloc package support required, but not found.")
494 option(GMX_EXTERNAL_TINYXML2 "Use external TinyXML-2 instead of compiling the version bundled with GROMACS." OFF)
495 mark_as_advanced(GMX_EXTERNAL_TINYXML2)
496 if(GMX_EXTERNAL_TINYXML2)
497 # Find an external TinyXML-2 library.
498 find_package(TinyXML-2 3.0.0)
499 set(HAVE_TINYXML2 ${TinyXML2_FOUND})
500 if(NOT HAVE_TINYXML2)
501 message(FATAL_ERROR "External TinyXML-2 could not be found, please adjust your search paths")
505 option(GMX_EXTRAE "Add support for tracing using EXTRAE" OFF)
506 mark_as_advanced(GMX_EXTRAE)
511 include_directories(SYSTEM ${EXTRAE_INCLUDE_DIR})
514 message(FATAL_ERROR "EXTRAE library was not found. Please add the correct path to CMAKE_PREFIX_PATH")
518 option(GMX_X11 "Use X window system" OFF)
521 # X11 includes/libraries are only set in the ngmx subdirectory!
524 "X11 include files and/or libraries were not found. "
525 "Set GMX_X11=OFF to compile without X11 support. "
526 "gmx view will not be available.")
528 include_directories(SYSTEM ${X11_INCLUDE_DIR})
532 # Enable core threading facilities
533 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include")
535 # enable MPI functions
537 set(MPI_IN_PLACE_EXISTS 1)
539 # If atomics are manually disabled a define is needed because atomics.h doesn't depend on config.h
540 if (TMPI_ATOMICS_DISABLED)
541 add_definitions(-DTMPI_ATOMICS_DISABLED)
544 include(gmxManageTNG)
546 include(gmxManageLmfit)
549 # now that we have detected the dependencies, do the second configure pass
552 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_CUDA_CLANG_LINK_LIBS})
553 link_directories("${GMX_CUDA_CLANG_LINK_DIRS}")
562 set(GMX_NATIVE_WINDOWS 1)
563 # This makes windows.h not declare min/max as macros that would break
564 # C++ code using std::min/std::max.
565 add_definitions(-DNOMINMAX)
568 if(CMAKE_SYSTEM_NAME STREQUAL "Darwin") #Work-around for cmake bug #10837
569 if (CMAKE_COMPILER_IS_GNUCC OR CMAKE_C_COMPILER_ID MATCHES "Intel" OR CMAKE_C_COMPILER_ID MATCHES "Clang")
570 set(CMAKE_INCLUDE_SYSTEM_FLAG_C "-isystem ")
572 if (CMAKE_COMPILER_IS_GNUCXX OR CMAKE_CXX_COMPILER_ID MATCHES "Intel" OR CMAKE_CXX_COMPILER_ID MATCHES "Clang")
573 set(CMAKE_INCLUDE_SYSTEM_FLAG_CXX "-isystem ")
577 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING" ON)
578 mark_as_advanced(GMX_BUILD_UNITTESTS)
579 gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF)
581 ########################################################################
582 # Our own GROMACS tests
583 ########################################################################
585 add_definitions( -DHAVE_CONFIG_H )
586 include_directories(BEFORE ${CMAKE_SOURCE_DIR}/src)
587 # TODO required at high level because both libgromacs and progs/mdrun
588 # require it, both for thread-MPI and its atomics and mutexes.
589 include_directories(BEFORE SYSTEM ${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include)
590 # Required for config.h, maybe should only be set in src/CMakeLists.txt
591 include_directories(BEFORE ${CMAKE_BINARY_DIR}/src)
593 include(gmxTestInlineASM)
594 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
596 include(gmxSetBuildInformation)
597 gmx_set_build_information()
599 gmx_option_multichoice(
601 "Use low-latency RDTSCP instruction for CPU-based timers for mdrun execution; might need to be off when compiling for heterogeneous environments)"
604 mark_as_advanced(GMX_USE_RDTSCP)
606 macro(gmx_check_rdtscp)
607 if (CPU_DETECTION_FEATURES MATCHES "rdtscp")
609 set(RDTSCP_DETECTION_MESSAGE " - detected on the build host")
611 set(RDTSCP_DETECTION_MESSAGE " - not detected on the build host")
616 if (GMX_USE_RDTSCP STREQUAL "ON")
618 elseif(GMX_USE_RDTSCP STREQUAL "DETECT")
620 elseif(GMX_USE_RDTSCP STREQUAL "AUTO")
621 # If the user specified automated SIMD selection, that the choice
622 # is made based on detection on the build host. If so, then RDTSCP
623 # should be chosen the same way.
625 # If the user specified an AVX SIMD level (e.g. when
626 # cross-compiling GROMACS) then they will get our best guess, ie
627 # that in practice AVX mostly correlates with rdtscp (and anyway
628 # is only relevant in rather old x86 hardware).
629 if (GMX_SIMD STREQUAL "AUTO")
631 elseif (GMX_SIMD MATCHES "AVX")
635 gmx_check_if_changed(HAVE_RDTSCP_CHANGED HAVE_RDTSCP)
636 if (HAVE_RDTSCP_CHANGED)
638 message(STATUS "Enabling RDTSCP support${RDTSCP_DETECTION_MESSAGE}")
640 message(STATUS "Disabling RDTSCP support${RDTSCP_DETECTION_MESSAGE}")
644 include(gmxTestLargeFiles)
645 gmx_test_large_files(GMX_LARGEFILES)
647 include(gmxTestSignal)
648 gmx_test_sigusr1(HAVE_SIGUSR1)
650 include(gmxTestPipes)
651 gmx_test_pipes(HAVE_PIPES)
654 gmx_test_xdr(GMX_SYSTEM_XDR)
655 # Darwin has system XDR, but it uses a three-argument flavour of
656 # xdrproc_t that it guarantees will still work if you pass the normal
657 # two-argument xdr filters, but gcc 8 warns about the cast necessary
658 # to do that, so it's simpler to just use our own XDR library.
660 # TODO It would be better to craft a cmake test which fails if such
661 # XDR operations cause warnings, and succeeds otherwise, because it is
662 # generally preferable to use system libraries where possible.
663 if(NOT GMX_SYSTEM_XDR OR CMAKE_SYSTEM_NAME STREQUAL "Darwin")
664 set(GMX_INTERNAL_XDR 1)
668 ##################################################
669 # Process SIMD instruction settings
670 ##################################################
671 # This checks what flags to add in order to
672 # support the SIMD instructions we need, it sets
673 # correct defines for the SIMD instructions supported,
674 # and adds advanced options to control accuracy
675 # for SIMD math operations.
676 include(gmxManageSimd)
679 include(gmxManageCycleCounters)
680 gmx_manage_cycle_counters()
682 # Process QM/MM Settings
683 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
684 set(GMX_QMMM_GAUSSIAN 1)
685 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
686 set(GMX_QMMM_MOPAC 1)
687 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
688 set(GMX_QMMM_GAMESS 1)
689 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
691 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
694 gmx_invalid_option_value(GMX_QMMM_PROGRAM)
698 ##################################################
699 # Process FFT library settings
700 ##################################################
701 include(gmxManageFFTLibraries)
704 include(gmxManageLinearAlgebraLibraries)
706 include(gmxManagePluginSupport)
709 if(NOT GMX_VMD_PLUGIN_PATH)
714 # Link real-time library for POSIX timers. The check for clock_gettime
715 # confirms the linkability of rt.
716 if(HAVE_TIME_H AND HAVE_UNISTD_H AND HAVE_CLOCK_GETTIME)
717 list(APPEND GMX_EXTRA_LIBRARIES rt)
720 # Math and thread libraries must often come after all others when linking...
722 list(APPEND GMX_PUBLIC_LIBRARIES m)
725 option(GMX_NACL "Configure for Native Client builds" OFF)
727 list(APPEND GMX_EXTRA_LIBRARIES nosys)
728 set(GMX_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -lnosys")
729 # TODO: Is this still necessary with the check for its presence?
733 mark_as_advanced(GMX_NACL)
736 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
737 "Path to swindirect.h")
738 include_directories(${COREWRAP_INCLUDE_DIR})
741 # Value of GMX_BUILD_HELP=AUTO tries to generate things, but will only
742 # produce warnings if that fails.
743 set(build_help_default AUTO)
744 if (SOURCE_IS_SOURCE_DISTRIBUTION OR CMAKE_CROSSCOMPILING)
745 set(build_help_default OFF)
747 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)" ${build_help_default})
748 mark_as_advanced(GMX_BUILD_HELP)
749 if (GMX_BUILD_HELP AND SOURCE_IS_SOURCE_DISTRIBUTION AND BUILD_IS_INSOURCE)
751 "Rebuilding shell completions or man pages is not supported for "
752 "in-source builds from a source distribution. "
753 "Set GMX_BUILD_HELP=OFF or do an out-of-source build to proceed.")
756 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
757 # these are set after everything else
758 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
759 set(CMAKE_C_FLAGS "${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
760 set(CMAKE_CXX_FLAGS "${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}")
761 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
762 set(CMAKE_SHARED_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
764 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
765 message("CMAKE_C_FLAGS: ${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
766 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
767 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
768 message("CMAKE_CXX_FLAGS: ${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}")
769 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
770 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
771 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
772 message("CMAKE_SHARED_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
775 ########################################################################
776 # Specify install locations
777 ########################################################################
778 # Use GNUInstallDirs to set paths on multiarch systems.
779 include(GNUInstallDirs)
781 set(GMX_INSTALL_DATASUBDIR "gromacs" CACHE STRING "Subdirectory for GROMACS data under CMAKE_INSTALL_DATADIR")
782 mark_as_advanced(GMX_INSTALL_DATASUBDIR)
784 # Internal convenience so we do not have to join two path segments in the code
785 set(GMX_INSTALL_GMXDATADIR ${CMAKE_INSTALL_DATADIR}/${GMX_INSTALL_DATASUBDIR})
787 # If the nesting level wrt. the installation root is changed,
788 # gromacs-config.cmake.cmakein needs to be adapted.
789 set(GMX_INSTALL_CMAKEDIR ${CMAKE_INSTALL_DATAROOTDIR}/cmake)
791 # TODO: Make GMXRC adapt if this is changed
792 set(GMX_INSTALL_PKGCONFIGDIR ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
793 set(GMX_INSTALL_OCLDIR ${GMX_INSTALL_GMXDATADIR}/opencl)
795 list(APPEND INSTALLED_HEADER_INCLUDE_DIRS ${CMAKE_INSTALL_INCLUDEDIR})
797 # Binary and library suffix options
798 include(gmxManageSuffixes)
800 ################################################################
801 # Shared library load path settings
802 ################################################################
803 if(NOT GMX_BUILD_SHARED_EXE)
805 set(CMAKE_SKIP_RPATH TRUE)
806 set(CMAKE_EXE_LINK_DYNAMIC_C_FLAGS) # remove -Wl,-Bdynamic
807 set(CMAKE_EXE_LINK_DYNAMIC_CXX_FLAGS)
809 # The build folder always has bin/ and lib/; if we are also going to
810 # install to lib/, then the installation RPATH works also in the build
811 # tree. This makes installation slightly faster (no need to rewrite the
812 # RPATHs), and makes the binaries in the build tree relocatable.
813 if(CMAKE_INSTALL_LIBDIR STREQUAL "lib")
814 set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
816 cmake_policy(SET CMP0068 NEW) # From CMake-3.9
817 set(CMAKE_BUILD_WITH_INSTALL_NAME_DIR TRUE)
820 # Set the RPATH as relative to the executable location to make the
821 # binaries relocatable.
822 if(CMAKE_SYSTEM_NAME STREQUAL "Darwin") #Assume OS X >=10.5
823 set(CMAKE_INSTALL_RPATH "@loader_path/../${CMAKE_INSTALL_LIBDIR}")
824 set(CMAKE_INSTALL_NAME_DIR ${CMAKE_INSTALL_RPATH})
826 set(CMAKE_INSTALL_RPATH "\$ORIGIN/../${CMAKE_INSTALL_LIBDIR}")
828 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
829 set(CMAKE_MACOSX_RPATH 1)
832 #COPYING file: Only necessary for binary distributions.
833 #Simpler to always install.
834 install(FILES COPYING DESTINATION ${GMX_INSTALL_GMXDATADIR} COMPONENT data)
836 if (GMX_BUILD_FOR_COVERAGE)
837 # Code heavy with asserts makes conditional coverage close to useless metric,
838 # as by design most of the false branches are impossible to trigger in
839 # correctly functioning code. And the benefit of testing those that could
840 # be triggered by using an API against its specification isn't usually
842 add_definitions(-DNDEBUG -DGMX_DISABLE_ASSERTS)
846 include(tests/CheckTarget.cmake)
849 if (NOT GMX_BUILD_MDRUN_ONLY)
850 find_package(ImageMagick QUIET COMPONENTS convert)
851 include(gmxTestImageMagick)
852 GMX_TEST_IMAGEMAGICK(IMAGE_CONVERT_POSSIBLE)
853 add_subdirectory(docs)
854 add_subdirectory(share)
855 add_subdirectory(scripts)
857 add_subdirectory(src)
860 add_subdirectory(tests)
863 gmx_cpack_write_config()
865 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
866 # Don't bother the user after the first configure pass.
867 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
868 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
870 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
872 #######################
874 #######################
875 CONFIGURE_FILE( "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
876 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
878 ###########################
879 ADD_CUSTOM_TARGET(uninstall
880 "${CMAKE_COMMAND}" -P
881 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
882 ###########################
883 set_directory_properties(PROPERTIES
884 ADDITIONAL_MAKE_CLEAN_FILES "install_manifest.txt")