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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22 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
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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)
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 # Decide on GPU settings based on user-settings and GPU/CUDA
180 # detection. VS2017 requires CUDA 9.0, for the other arch/compilers
181 # rest we require CUDA 8.0 or later (including for clang-CUDA)
182 # because that is the earliest version that supports gcc 5.x
184 set(REQUIRED_CUDA_VERSION 9.0)
186 set(REQUIRED_CUDA_VERSION 8.0)
188 set(REQUIRED_CUDA_COMPUTE_CAPABILITY 3.0)
190 # OpenCL required version: 1.2 or newer
191 set(REQUIRED_OPENCL_MIN_VERSION_MAJOR 1)
192 set(REQUIRED_OPENCL_MIN_VERSION_MINOR 2)
193 set(REQUIRED_OPENCL_MIN_VERSION ${REQUIRED_OPENCL_MIN_VERSION_MAJOR}.${REQUIRED_OPENCL_MIN_VERSION_MINOR})
195 if(NOT GMX_USE_OPENCL)
196 # CUDA detection is done only if GMX_USE_OPENCL is OFF.
197 include(gmxManageGPU)
198 set(GMX_USE_CUDA ${GMX_GPU})
200 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_CUDA")
202 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_NONE")
205 #Now the OpenCL path (for both AMD and NVIDIA)
207 include(gmxManageOpenCL)
208 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_OPENCL")
210 message(FATAL_ERROR "OpenCL requested but GPU option is not enabled (try -DGMX_GPU=on) ")
214 gmx_option_multichoice(
216 "SIMD instruction set for CPU kernels and compiler optimization"
218 AUTO None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 AVX2_128 AVX_512 AVX_512_KNL MIC ARM_NEON ARM_NEON_ASIMD IBM_VMX IBM_VSX Sparc64_HPC_ACE Reference)
221 set(GMX_FFT_LIBRARY_DEFAULT "mkl")
223 set(GMX_FFT_LIBRARY_DEFAULT "fftw3")
226 gmx_option_multichoice(
229 "${GMX_FFT_LIBRARY_DEFAULT}"
230 fftw3 mkl "fftpack[built-in]")
231 gmx_dependent_option(
233 "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack."
235 "GMX_FFT_LIBRARY STREQUAL FFTW3")
236 gmx_dependent_option(
237 GMX_DISABLE_FFTW_MEASURE
238 "Do not optimize FFTW setups (not needed with SSE)"
240 "GMX_FFT_LIBRARY STREQUAL FFTW3")
241 mark_as_advanced(GMX_BUILD_OWN_FFTW)
242 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
244 gmx_option_multichoice(
246 "QM package for QM/MM"
248 none gaussian mopac gamess orca)
250 gmx_dependent_cache_variable(GMX_SIMD_REF_FLOAT_WIDTH "Reference SIMD single precision width" STRING "4" "GMX_SIMD STREQUAL REFERENCE")
251 gmx_dependent_cache_variable(GMX_SIMD_REF_DOUBLE_WIDTH "Reference SIMD double precision width" STRING "2" "GMX_SIMD STREQUAL REFERENCE")
253 # This should be moved to a separate NBNXN cmake module when that code is cleaned up and modularized
255 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
256 mark_as_advanced(GMX_BROKEN_CALLOC)
258 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
260 option(GMX_USE_TNG "Use the TNG library for trajectory I/O" ON)
262 option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
264 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
265 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
267 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
268 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
270 option(GMX_BUILD_FOR_COVERAGE
271 "Tune build for better code coverage metrics (e.g., disable asserts)"
273 mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
275 option(GMX_DEVELOPER_BUILD
276 "Enable Developer convenience features: always build unit-tests"
278 mark_as_advanced(GMX_DEVELOPER_BUILD)
280 gmx_set_boolean(GMX_COMPILER_WARNINGS_DEFAULT "NOT SOURCE_IS_SOURCE_DISTRIBUTION")
281 option(GMX_COMPILER_WARNINGS
282 "Enable a default set of compiler warnings"
283 ${GMX_COMPILER_WARNINGS_DEFAULT})
284 mark_as_advanced(GMX_COMPILER_WARNINGS)
285 # Always turn on compiler warnings with a developer build.
286 gmx_add_cache_dependency(GMX_COMPILER_WARNINGS BOOL "NOT GMX_DEVELOPER_BUILD" ON)
288 option(GMX_BUILD_SHARED_EXE
289 "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."
291 mark_as_advanced(GMX_BUILD_SHARED_EXE)
293 option(GMX_PHYSICAL_VALIDATION
294 "Include physical validation tests in ctest environment. These can then be called using 'make check-phys' or
295 'make check-all'. Warning: Running the physical validation tests takes significantly more time than other tests!"
297 mark_as_advanced(GMX_PHYSICAL_VALIDATION)
299 ######################################################################
300 # Detect OpenMP support
301 ######################################################################
302 # The OpenMP detection _must_ come before tests for other CFLAGS.
303 include(gmxManageOpenMP)
307 ######################################################################
309 # These need to be done early (before further tests).
310 #####################################################################
315 # This variable should be used for additional compiler flags which are not
316 # generated in gmxCFlags nor are SIMD or MPI related.
318 # TODO These variables should be consolidated into
319 # EXTRA_COMPILER_FLAGS so that we we don't perpetrate bugs where
320 # things that work in C compilation (e.g. merging from old branches)
321 # also work for C++ compilation.
322 set(EXTRA_C_FLAGS "")
323 set(EXTRA_CXX_FLAGS "")
325 # Run through a number of tests for buggy compilers and other issues
326 include(gmxTestCompilerProblems)
327 gmx_test_compiler_problems()
329 # Implement double-precision option. This is complicated because we
330 # need installed headers to use the precision mode of the build that
331 # produced the library, but cannot use config.h in that case. We also
332 # want such variables to always have a definition, because #if is more
333 # robust than #ifdef. So, we put this value on the compiler command
336 # GMX_RELAXED_DOUBLE_PRECISION does not need to be handled here,
337 # because no installed header needs it
339 set(GMX_DOUBLE_VALUE 1)
341 set(GMX_DOUBLE_VALUE 0)
343 add_definitions(-DGMX_DOUBLE=${GMX_DOUBLE_VALUE})
344 list(APPEND INSTALLED_HEADER_DEFINITIONS "-DGMX_DOUBLE=${GMX_DOUBLE_VALUE}")
347 list(APPEND GMX_EXTRA_LIBRARIES "wsock32")
348 add_definitions(-DGMX_HAVE_WINSOCK)
353 ########################################################################
354 # Basic system tests (standard libraries, headers, functions, types) #
355 ########################################################################
356 include(CheckIncludeFiles)
357 include(CheckIncludeFileCXX)
358 check_include_files(unistd.h HAVE_UNISTD_H)
359 check_include_files(pwd.h HAVE_PWD_H)
360 check_include_files(dirent.h HAVE_DIRENT_H)
361 check_include_files(time.h HAVE_TIME_H)
362 check_include_files(sys/time.h HAVE_SYS_TIME_H)
363 check_include_files(io.h HAVE_IO_H)
364 check_include_files(sched.h HAVE_SCHED_H)
366 include(CheckCXXSymbolExists)
367 check_cxx_symbol_exists(gettimeofday sys/time.h HAVE_GETTIMEOFDAY)
368 check_cxx_symbol_exists(sysconf unistd.h HAVE_SYSCONF)
369 check_cxx_symbol_exists(nice unistd.h HAVE_NICE)
370 check_cxx_symbol_exists(fsync unistd.h HAVE_FSYNC)
371 check_cxx_symbol_exists(_fileno stdio.h HAVE__FILENO)
372 check_cxx_symbol_exists(fileno stdio.h HAVE_FILENO)
373 check_cxx_symbol_exists(_commit io.h HAVE__COMMIT)
374 check_cxx_symbol_exists(sigaction signal.h HAVE_SIGACTION)
376 # We cannot check for the __builtins as symbols, but check if code compiles
377 check_cxx_source_compiles("int main(){ return __builtin_clz(1);}" HAVE_BUILTIN_CLZ)
378 check_cxx_source_compiles("int main(){ return __builtin_clzll(1);}" HAVE_BUILTIN_CLZLL)
380 check_cxx_source_compiles("#include <intrin.h>\n int main(){unsigned long r;unsigned long i=1;_BitScanReverse(&r,i);return r;}" HAVE_BITSCANREVERSE)
381 check_cxx_source_compiles("#include <intrin.h>\n int main(){unsigned long r;unsigned __int64 i=1;_BitScanReverse(&r,i);return r;}" HAVE_BITSCANREVERSE64)
382 elseif(CMAKE_CXX_COMPILER_ID MATCHES "XL")
383 check_cxx_source_compiles("int main(){ return __cntlz4(1);}" HAVE_CNTLZ4)
384 check_cxx_source_compiles("int main(){ return __cntlz8(1);}" HAVE_CNTLZ8)
387 include(CheckLibraryExists)
388 find_library(HAVE_LIBM m)
389 mark_as_advanced(HAVE_LIBM)
390 check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME)
391 check_library_exists(m feenableexcept "" HAVE_FEENABLEEXCEPT)
392 check_library_exists(m fedisableexcept "" HAVE_FEDISABLEEXCEPT)
394 include(TestSchedAffinity)
395 test_sched_affinity(HAVE_SCHED_AFFINITY)
397 # Aligned memory allocation. We need to check for both mm_malloc(),
398 # posix_memalign(), memalign(), and on windows also _aligned_malloc()
399 include(gmxTestMMMalloc)
400 gmx_test_mm_malloc(HAVE__MM_MALLOC)
401 check_cxx_symbol_exists(posix_memalign stdlib.h HAVE_POSIX_MEMALIGN)
402 check_cxx_symbol_exists(memalign stdlib.h HAVE_MEMALIGN)
404 # No need to waste time on this test on platforms where it will never be true
405 check_cxx_symbol_exists(_aligned_malloc stdlib.h HAVE__ALIGNED_MALLOC)
408 include(TestBigEndian)
409 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
411 gmx_set_boolean(GMX_USE_NICE "HAVE_UNISTD_H AND HAVE_NICE")
413 # Management of GROMACS options for specific toolchains should go
414 # here. Because the initial settings for some of the main options have
415 # already happened, but things like library detection and MPI compiler
416 # feature detection have not, the docstrings for any over-rides of
417 # GROMACS defaults or user settings will make sense. Also, any
418 # toolchain-related reasons for choosing whether to detect various
419 # things can be sorted out now, before the detection takes place.
420 if(GMX_TARGET_FUJITSU_SPARC64)
421 include(gmxManageFujitsuSparc64)
424 ########################################################################
425 #Process MPI settings
426 ########################################################################
427 include(gmxManageMPI)
429 ########################################################################
430 #Process MiMiC settings
431 ########################################################################
432 include(gmxManageMimic)
434 ########################################################################
435 #Process shared/static library settings
436 ########################################################################
437 include(gmxManageSharedLibraries)
440 ########################################################################
441 # Find external packages #
442 ########################################################################
444 # Unconditionally find the package, as it is also required for unit
445 # tests. This exports LIBXML2_FOUND, which we should not use because
446 # it does not tell us that linking will succeed. Instead, we test that
448 #if(DEFINED LIBXML2_LIBRARIES)
449 # set(LibXml2_FIND_QUIETLY TRUE)
451 #find_package(LibXml2)
452 #include(gmxTestLibXml2)
453 #gmx_test_libxml2(HAVE_LIBXML2)
454 #option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${HAVE_LIBXML2})
456 #mark_as_advanced(GMX_XML)
457 # Don't actually do anything, since libxml2 is currently not used by libgromacs
458 #if(GMX_XML AND NOT HAVE_LIBXML2)
459 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
462 # include_directories(${LIBXML2_INCLUDE_DIR})
463 # set(PKG_XML libxml-2.0)
464 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
469 "Use hwloc portable hardware locality library"
473 # Find quietly the second time.
474 if(DEFINED HWLOC_LIBRARIES)
475 set(Hwloc_FIND_QUIETLY TRUE)
477 find_package(Hwloc 1.5)
480 if (HWLOC_LIBRARIES MATCHES ".a$")
481 set(_STATIC_HWLOC TRUE)
484 gmx_check_if_changed(HWLOC_FOUND_CHANGED HWLOC_FOUND)
485 if (_STATIC_HWLOC AND HWLOC_FOUND_CHANGED)
486 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.")
487 set(GMX_USE_HWLOC OFF)
489 set(GMX_USE_HWLOC ON)
493 include_directories(SYSTEM ${HWLOC_INCLUDE_DIRS})
494 list(APPEND GMX_EXTRA_LIBRARIES ${HWLOC_LIBRARIES})
496 elseif(GMX_HWLOC_FORCE)
497 message(FATAL_ERROR "Hwloc package support required, but not found.")
501 option(GMX_EXTERNAL_TINYXML2 "Use external TinyXML-2 instead of compiling the version bundled with GROMACS." OFF)
502 mark_as_advanced(GMX_EXTERNAL_TINYXML2)
503 if(GMX_EXTERNAL_TINYXML2)
504 # Find an external TinyXML-2 library.
505 find_package(TinyXML-2 3.0.0)
506 set(HAVE_TINYXML2 ${TinyXML2_FOUND})
507 if(NOT HAVE_TINYXML2)
508 message(FATAL_ERROR "External TinyXML-2 could not be found, please adjust your search paths")
512 option(GMX_EXTRAE "Add support for tracing using EXTRAE" OFF)
513 mark_as_advanced(GMX_EXTRAE)
518 include_directories(SYSTEM ${EXTRAE_INCLUDE_DIR})
521 message(FATAL_ERROR "EXTRAE library was not found. Please add the correct path to CMAKE_PREFIX_PATH")
525 option(GMX_X11 "Use X window system" OFF)
528 # X11 includes/libraries are only set in the ngmx subdirectory!
531 "X11 include files and/or libraries were not found. "
532 "Set GMX_X11=OFF to compile without X11 support. "
533 "gmx view will not be available.")
535 include_directories(SYSTEM ${X11_INCLUDE_DIR})
539 # Enable core threading facilities
540 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include")
542 # enable MPI functions
544 set(MPI_IN_PLACE_EXISTS 1)
546 # If atomics are manually disabled a define is needed because atomics.h doesn't depend on config.h
547 if (TMPI_ATOMICS_DISABLED)
548 add_definitions(-DTMPI_ATOMICS_DISABLED)
551 include(gmxManageTNG)
553 include(gmxManageLmfit)
556 # now that we have detected the dependencies, do the second configure pass
559 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_CUDA_CLANG_LINK_LIBS})
560 link_directories("${GMX_CUDA_CLANG_LINK_DIRS}")
569 set(GMX_NATIVE_WINDOWS 1)
570 # This makes windows.h not declare min/max as macros that would break
571 # C++ code using std::min/std::max.
572 add_definitions(-DNOMINMAX)
575 if(CMAKE_SYSTEM_NAME STREQUAL "Darwin") #Work-around for cmake bug #10837
576 if (CMAKE_COMPILER_IS_GNUCC OR CMAKE_C_COMPILER_ID MATCHES "Intel" OR CMAKE_C_COMPILER_ID MATCHES "Clang")
577 set(CMAKE_INCLUDE_SYSTEM_FLAG_C "-isystem ")
579 if (CMAKE_COMPILER_IS_GNUCXX OR CMAKE_CXX_COMPILER_ID MATCHES "Intel" OR CMAKE_CXX_COMPILER_ID MATCHES "Clang")
580 set(CMAKE_INCLUDE_SYSTEM_FLAG_CXX "-isystem ")
584 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING" ON)
585 mark_as_advanced(GMX_BUILD_UNITTESTS)
586 gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF)
588 ########################################################################
589 # Our own GROMACS tests
590 ########################################################################
592 add_definitions( -DHAVE_CONFIG_H )
593 include_directories(BEFORE ${CMAKE_SOURCE_DIR}/src)
594 # TODO required at high level because both libgromacs and progs/mdrun
595 # require it, both for thread-MPI and its atomics and mutexes.
596 include_directories(BEFORE SYSTEM ${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include)
597 # Required for config.h, maybe should only be set in src/CMakeLists.txt
598 include_directories(BEFORE ${CMAKE_BINARY_DIR}/src)
600 include(gmxTestInlineASM)
601 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
603 include(gmxSetBuildInformation)
604 gmx_set_build_information()
606 gmx_option_multichoice(
608 "Use low-latency RDTSCP instruction for CPU-based timers for mdrun execution; might need to be off when compiling for heterogeneous environments)"
611 mark_as_advanced(GMX_USE_RDTSCP)
613 macro(gmx_check_rdtscp)
614 if (CPU_DETECTION_FEATURES MATCHES "rdtscp")
616 set(RDTSCP_DETECTION_MESSAGE " - detected on the build host")
618 set(RDTSCP_DETECTION_MESSAGE " - not detected on the build host")
623 if (GMX_USE_RDTSCP STREQUAL "ON")
625 elseif(GMX_USE_RDTSCP STREQUAL "DETECT")
627 elseif(GMX_USE_RDTSCP STREQUAL "AUTO")
628 # If the user specified automated SIMD selection, that the choice
629 # is made based on detection on the build host. If so, then RDTSCP
630 # should be chosen the same way.
632 # If the user specified an AVX SIMD level (e.g. when
633 # cross-compiling GROMACS) then they will get our best guess, ie
634 # that in practice AVX mostly correlates with rdtscp (and anyway
635 # is only relevant in rather old x86 hardware).
636 if (GMX_SIMD STREQUAL "AUTO")
638 elseif (GMX_SIMD MATCHES "AVX")
642 gmx_check_if_changed(HAVE_RDTSCP_CHANGED HAVE_RDTSCP)
643 if (HAVE_RDTSCP_CHANGED)
645 message(STATUS "Enabling RDTSCP support${RDTSCP_DETECTION_MESSAGE}")
647 message(STATUS "Disabling RDTSCP support${RDTSCP_DETECTION_MESSAGE}")
651 include(gmxTestLargeFiles)
652 gmx_test_large_files(GMX_LARGEFILES)
654 include(gmxTestSignal)
655 gmx_test_sigusr1(HAVE_SIGUSR1)
657 include(gmxTestPipes)
658 gmx_test_pipes(HAVE_PIPES)
661 gmx_test_xdr(GMX_SYSTEM_XDR)
662 # Darwin has system XDR, but it uses a three-argument flavour of
663 # xdrproc_t that it guarantees will still work if you pass the normal
664 # two-argument xdr filters, but gcc 8 warns about the cast necessary
665 # to do that, so it's simpler to just use our own XDR library.
667 # TODO It would be better to craft a cmake test which fails if such
668 # XDR operations cause warnings, and succeeds otherwise, because it is
669 # generally preferable to use system libraries where possible.
670 if(NOT GMX_SYSTEM_XDR OR CMAKE_SYSTEM_NAME STREQUAL "Darwin")
671 set(GMX_INTERNAL_XDR 1)
675 ##################################################
676 # Process SIMD instruction settings
677 ##################################################
678 # This checks what flags to add in order to
679 # support the SIMD instructions we need, it sets
680 # correct defines for the SIMD instructions supported,
681 # and adds advanced options to control accuracy
682 # for SIMD math operations.
683 include(gmxManageSimd)
686 include(gmxManageCycleCounters)
687 gmx_manage_cycle_counters()
689 # Process QM/MM Settings
690 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
691 set(GMX_QMMM_GAUSSIAN 1)
692 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
693 set(GMX_QMMM_MOPAC 1)
694 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
695 set(GMX_QMMM_GAMESS 1)
696 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
698 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
701 gmx_invalid_option_value(GMX_QMMM_PROGRAM)
705 ##################################################
706 # Process FFT library settings
707 ##################################################
708 include(gmxManageFFTLibraries)
711 include(gmxManageLinearAlgebraLibraries)
713 include(gmxManagePluginSupport)
716 if(NOT GMX_VMD_PLUGIN_PATH)
721 # Link real-time library for POSIX timers. The check for clock_gettime
722 # confirms the linkability of rt.
723 if(HAVE_TIME_H AND HAVE_UNISTD_H AND HAVE_CLOCK_GETTIME)
724 list(APPEND GMX_EXTRA_LIBRARIES rt)
727 # Math and thread libraries must often come after all others when linking...
729 list(APPEND GMX_PUBLIC_LIBRARIES m)
732 option(GMX_NACL "Configure for Native Client builds" OFF)
734 list(APPEND GMX_EXTRA_LIBRARIES nosys)
735 set(GMX_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -lnosys")
736 # TODO: Is this still necessary with the check for its presence?
740 mark_as_advanced(GMX_NACL)
743 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
744 "Path to swindirect.h")
745 include_directories(${COREWRAP_INCLUDE_DIR})
748 # Value of GMX_BUILD_HELP=AUTO tries to generate things, but will only
749 # produce warnings if that fails.
750 set(build_help_default AUTO)
751 if (SOURCE_IS_SOURCE_DISTRIBUTION OR CMAKE_CROSSCOMPILING)
752 set(build_help_default OFF)
754 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)" ${build_help_default})
755 mark_as_advanced(GMX_BUILD_HELP)
756 if (GMX_BUILD_HELP AND SOURCE_IS_SOURCE_DISTRIBUTION AND BUILD_IS_INSOURCE)
758 "Rebuilding shell completions or man pages is not supported for "
759 "in-source builds from a source distribution. "
760 "Set GMX_BUILD_HELP=OFF or do an out-of-source build to proceed.")
763 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
764 # these are set after everything else
765 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
766 set(CMAKE_C_FLAGS "${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
767 set(CMAKE_CXX_FLAGS "${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}")
768 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
769 set(CMAKE_SHARED_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
771 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
772 message("CMAKE_C_FLAGS: ${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
773 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
774 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
775 message("CMAKE_CXX_FLAGS: ${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}")
776 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
777 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
778 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
779 message("CMAKE_SHARED_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
782 ########################################################################
783 # Specify install locations
784 ########################################################################
785 # Use GNUInstallDirs to set paths on multiarch systems.
786 include(GNUInstallDirs)
788 set(GMX_INSTALL_DATASUBDIR "gromacs" CACHE STRING "Subdirectory for GROMACS data under CMAKE_INSTALL_DATADIR")
789 mark_as_advanced(GMX_INSTALL_DATASUBDIR)
791 # Internal convenience so we do not have to join two path segments in the code
792 set(GMX_INSTALL_GMXDATADIR ${CMAKE_INSTALL_DATADIR}/${GMX_INSTALL_DATASUBDIR})
794 # If the nesting level wrt. the installation root is changed,
795 # gromacs-config.cmake.cmakein needs to be adapted.
796 set(GMX_INSTALL_CMAKEDIR ${CMAKE_INSTALL_DATAROOTDIR}/cmake)
798 # TODO: Make GMXRC adapt if this is changed
799 set(GMX_INSTALL_PKGCONFIGDIR ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
800 set(GMX_INSTALL_OCLDIR ${GMX_INSTALL_GMXDATADIR}/opencl)
802 list(APPEND INSTALLED_HEADER_INCLUDE_DIRS ${CMAKE_INSTALL_INCLUDEDIR})
804 # Binary and library suffix options
805 include(gmxManageSuffixes)
807 ################################################################
808 # Shared library load path settings
809 ################################################################
810 if(NOT GMX_BUILD_SHARED_EXE)
812 set(CMAKE_SKIP_RPATH TRUE)
813 set(CMAKE_EXE_LINK_DYNAMIC_C_FLAGS) # remove -Wl,-Bdynamic
814 set(CMAKE_EXE_LINK_DYNAMIC_CXX_FLAGS)
816 # The build folder always has bin/ and lib/; if we are also going to
817 # install to lib/, then the installation RPATH works also in the build
818 # tree. This makes installation slightly faster (no need to rewrite the
819 # RPATHs), and makes the binaries in the build tree relocatable.
820 if(CMAKE_INSTALL_LIBDIR STREQUAL "lib")
821 set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
823 cmake_policy(SET CMP0068 NEW) # From CMake-3.9
824 set(CMAKE_BUILD_WITH_INSTALL_NAME_DIR TRUE)
827 # Set the RPATH as relative to the executable location to make the
828 # binaries relocatable.
829 if(CMAKE_SYSTEM_NAME STREQUAL "Darwin") #Assume OS X >=10.5
830 set(CMAKE_INSTALL_RPATH "@loader_path/../${CMAKE_INSTALL_LIBDIR}")
831 set(CMAKE_INSTALL_NAME_DIR ${CMAKE_INSTALL_RPATH})
833 set(CMAKE_INSTALL_RPATH "\$ORIGIN/../${CMAKE_INSTALL_LIBDIR}")
835 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
836 set(CMAKE_MACOSX_RPATH 1)
839 #COPYING file: Only necessary for binary distributions.
840 #Simpler to always install.
841 install(FILES COPYING DESTINATION ${GMX_INSTALL_GMXDATADIR} COMPONENT data)
843 if (GMX_BUILD_FOR_COVERAGE)
844 # Code heavy with asserts makes conditional coverage close to useless metric,
845 # as by design most of the false branches are impossible to trigger in
846 # correctly functioning code. And the benefit of testing those that could
847 # be triggered by using an API against its specification isn't usually
849 add_definitions(-DNDEBUG -DGMX_DISABLE_ASSERTS)
853 include(tests/CheckTarget.cmake)
856 if (NOT GMX_BUILD_MDRUN_ONLY)
857 find_package(ImageMagick QUIET COMPONENTS convert)
858 include(gmxTestImageMagick)
859 GMX_TEST_IMAGEMAGICK(IMAGE_CONVERT_POSSIBLE)
860 add_subdirectory(docs)
861 add_subdirectory(share)
862 add_subdirectory(scripts)
864 add_subdirectory(src)
867 add_subdirectory(tests)
870 gmx_cpack_write_config()
872 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
873 # Don't bother the user after the first configure pass.
874 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
875 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
877 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
879 #######################
881 #######################
882 CONFIGURE_FILE( "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
883 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
885 ###########################
886 ADD_CUSTOM_TARGET(uninstall
887 "${CMAKE_COMMAND}" -P
888 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
889 ###########################
890 set_directory_properties(PROPERTIES
891 ADDITIONAL_MAKE_CLEAN_FILES "install_manifest.txt")