2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2009,2010,2011,2012,2013,2014,2015,2016,2017,2018, 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
21 # http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 # If you want to redistribute modifications to GROMACS, please
25 # consider that scientific software is very special. Version
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28 # derived work must not be called official GROMACS. Details are found
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 3.4.3)
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 # Use ccache if available to wrap CMAKE_C_COMPILER and CMAKE_CXX_COMPILER.
44 # Reference https://ccache.samba.org
45 option(ENABLE_CCACHE "Allow CMake to use ccache compiler wrappers if available." ON)
46 # CMAKE_C_COMPILER and CMAKE_CXX_COMPILER do not change after this line.
51 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
52 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
53 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
55 # Set up common version variables, as well as general information about
56 # the build tree (whether the build is from a source package or from a git
57 # repository). Also declares a few functions that will be used for generating
58 # version info files later.
59 include(gmxBuildTreeInfo)
60 include(gmxVersionInfo)
62 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
63 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
65 if("${CMAKE_INSTALL_PREFIX}" STREQUAL "${CMAKE_BINARY_DIR}")
66 message(FATAL_ERROR "GROMACS cannot be installed into the build tree, choose a different location for CMAKE_INSTALL_PREFIX")
69 include(gmxBuildTypeReference)
70 include(gmxBuildTypeProfile)
71 include(gmxBuildTypeTSAN)
72 include(gmxBuildTypeASAN)
73 include(gmxBuildTypeMSAN)
74 include(gmxBuildTypeReleaseWithAssert)
76 if(NOT CMAKE_BUILD_TYPE)
77 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference RelWithAssert Profile TSAN ASAN MSAN." FORCE)
78 # Set the possible values of build type for cmake-gui
79 set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
80 "MinSizeRel" "RelWithDebInfo" "Reference" "RelWithAssert" "Profile" "TSAN" "ASAN" "MSAN")
82 if(CMAKE_CONFIGURATION_TYPES)
83 # Add appropriate GROMACS-specific build types for the Visual
84 # Studio generator (Debug, Release, MinSizeRel and RelWithDebInfo
85 # are already present by default).
86 list(APPEND CMAKE_CONFIGURATION_TYPES "RelWithAssert" "Reference")
87 list(REMOVE_DUPLICATES CMAKE_CONFIGURATION_TYPES)
88 set(CMAKE_CONFIGURATION_TYPES "${CMAKE_CONFIGURATION_TYPES}" CACHE STRING
89 "List of configuration types"
92 set(build_types_with_explicit_flags RELEASE DEBUG RELWITHDEBINFO RELWITHASSERT MINSIZEREL PROFILE)
94 set_property(GLOBAL PROPERTY FIND_LIBRARY_USE_LIB64_PATHS ON)
96 include(gmxCTestUtilities)
99 include(gmxCPackUtilities)
102 # Variables that accumulate stuff influencing the installed headers
103 set(INSTALLED_HEADER_INCLUDE_DIRS "")
104 set(INSTALLED_HEADER_DEFINITIONS "")
106 ########################################################################
107 # Global non-cache variables for implementing the build system
108 ########################################################################
110 # These variables collect libraries that GROMACS requires for
111 # linking. They should be appended to with list(APPEND ${name}
112 # new-library) calls. They are:
113 # - Libraries that are required for libgromacs (only)
114 set(GMX_EXTRA_LIBRARIES "")
115 # - Libraries that are required for all code in the repository
116 set(GMX_COMMON_LIBRARIES "")
117 # - Libraries that all code linked against libgromacs needs
118 # (i.e., something that is exposed in installed headers).
119 set(GMX_PUBLIC_LIBRARIES "")
121 ########################################################################
122 # Check and warn if cache generated on a different host is being reused
123 ########################################################################
125 execute_process(COMMAND hostname
126 OUTPUT_VARIABLE TMP_HOSTNAME
127 OUTPUT_STRIP_TRAILING_WHITESPACE)
128 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
130 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
131 is being reused! This could lead to inconsistencies; therefore, it is
132 recommended to regenerate the cache!")
134 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
135 "Hostname of the machine where the cache was generated.")
138 ########################################################################
139 # Detect architecture before setting options so we can alter defaults
140 ########################################################################
141 # Detect the architecture the compiler is targetting, detect
142 # SIMD instructions possibilities on that hardware, suggest SIMD instruction set
143 # to use if none is specified, and populate the cache option for CPU
145 include(gmxDetectTargetArchitecture)
146 gmx_detect_target_architecture()
148 # Permit the user to specify a particular standard library, e.g. compiling
149 # with "-stdlib=libc++" and linking with "-lc++abi -lc++" to get clang's libcxx.
150 set(GMX_STDLIB_CXX_FLAGS "" CACHE STRING "Compiler flag for a C++ standard library flavour")
151 set(GMX_STDLIB_LIBRARIES "" CACHE STRING "Linker libraries for a particular C++ standard library")
152 mark_as_advanced(GMX_STDLIB_CXX_FLAGS)
153 mark_as_advanced(GMX_STDLIB_LIBRARIES)
155 ########################################################################
156 # Detect CXX11 support and flags
157 ########################################################################
158 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
159 # are used with permission from CMake v3.0.0 so that GROMACS can detect
160 # invalid options with the Intel Compilers, and we have added a line
161 # to detect warnings with the Fujitsu compilers on K computer and ICC.
162 # CMake-3.0 also has a bug where the FAIL_REGEX pattern for AIX contains
163 # a semicolon. Since this is also used as a separator in lists inside CMake,
164 # that string ends up being split into two separate patterns, and the last
165 # part is just a single word that also matches other messages. We solved this
166 # by replacing the semicolon with a period that matches any character.
168 # These files should be removed from the source tree when a CMake version that
169 # includes the features in question becomes required for building GROMACS.
170 include(CheckCCompilerFlag)
171 include(CheckCXXCompilerFlag)
173 # This must come early, since some of our configuration flag tests
174 # depend on being able to compile C++11 source files.
175 include(gmxTestCXX11)
176 gmx_test_cxx11(GMX_CXX11_FLAGS GMX_STDLIB_CXX_FLAGS GMX_STDLIB_LIBRARIES)
178 # Make sure all C++ code will be compiled in C++11 mode, with the
179 # expected standard library.
180 set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${GMX_CXX11_FLAGS} ${GMX_STDLIB_CXX_FLAGS}")
182 ########################################################################
183 # User input options #
184 ########################################################################
185 include(gmxOptionUtilities)
187 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
189 # Fujitsu only has SIMD in double precision, so this will be faster
190 gmx_set_boolean(GMX_DOUBLE_DEFAULT GMX_TARGET_FUJITSU_SPARC64)
191 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" ${GMX_DOUBLE_DEFAULT})
192 option(GMX_RELAXED_DOUBLE_PRECISION "Accept single precision 1/sqrt(x) when using Fujitsu HPC-ACE SIMD" OFF)
193 mark_as_advanced(GMX_RELAXED_DOUBLE_PRECISION)
195 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
196 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
197 gmx_dependent_option(
199 "Enable MPI_IN_PLACE for MPIs that have it defined"
202 mark_as_advanced(GMX_MPI_IN_PLACE)
203 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
204 mark_as_advanced(GMX_FAHCORE)
206 option(GMX_COOL_QUOTES "Enable GROMACS cool quotes" ON)
207 mark_as_advanced(GMX_COOL_QUOTES)
208 gmx_add_cache_dependency(GMX_COOL_QUOTES BOOL "NOT GMX_FAHCORE" OFF)
210 option(GMX_USE_OPENCL "Enable OpenCL acceleration" OFF)
212 # Decide on GPU settings based on user-settings and GPU/CUDA
213 # detection. VS2017 requires CUDA 9.0, for the other arch/compilers
214 # rest we require CUDA 7.0 or later (including for clang-CUDA).
216 set(REQUIRED_CUDA_VERSION 9.0)
218 set(REQUIRED_CUDA_VERSION 7.0)
220 set(REQUIRED_CUDA_COMPUTE_CAPABILITY 2.0)
222 # OpenCL required version: 1.2 or newer
223 set(REQUIRED_OPENCL_MIN_VERSION 1.2)
225 if(NOT GMX_USE_OPENCL)
226 # CUDA detection is done only if GMX_USE_OPENCL is OFF.
227 include(gmxManageGPU)
228 set(GMX_USE_CUDA ${GMX_GPU})
230 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_CUDA")
232 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_NONE")
235 #Now the OpenCL path (for both AMD and NVIDIA)
237 include(gmxManageOpenCL)
238 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_OPENCL")
240 message(FATAL_ERROR "OpenCL requested but GPU option is not enabled (try -DGMX_GPU=on) ")
244 gmx_option_multichoice(
246 "SIMD instruction set for CPU kernels and compiler optimization"
248 AUTO None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 AVX2_128 AVX_512 AVX_512_KNL MIC ARM_NEON ARM_NEON_ASIMD IBM_VMX IBM_VSX Sparc64_HPC_ACE Reference)
251 set(GMX_FFT_LIBRARY_DEFAULT "mkl")
253 set(GMX_FFT_LIBRARY_DEFAULT "fftw3")
256 gmx_option_multichoice(
259 "${GMX_FFT_LIBRARY_DEFAULT}"
260 fftw3 mkl "fftpack[built-in]")
261 gmx_dependent_option(
263 "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack."
265 "GMX_FFT_LIBRARY STREQUAL FFTW3")
266 gmx_dependent_option(
267 GMX_DISABLE_FFTW_MEASURE
268 "Do not optimize FFTW setups (not needed with SSE)"
270 "GMX_FFT_LIBRARY STREQUAL FFTW3")
271 mark_as_advanced(GMX_BUILD_OWN_FFTW)
272 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
274 gmx_option_multichoice(
276 "QM package for QM/MM"
278 none gaussian mopac gamess orca)
280 gmx_dependent_cache_variable(GMX_SIMD_REF_FLOAT_WIDTH "Reference SIMD single precision width" STRING "4" "GMX_SIMD STREQUAL REFERENCE")
281 gmx_dependent_cache_variable(GMX_SIMD_REF_DOUBLE_WIDTH "Reference SIMD double precision width" STRING "2" "GMX_SIMD STREQUAL REFERENCE")
283 # This should be moved to a separate NBNXN cmake module when that code is cleaned up and modularized
285 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
286 mark_as_advanced(GMX_BROKEN_CALLOC)
288 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
290 option(GMX_USE_TNG "Use the TNG library for trajectory I/O" ON)
292 option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
294 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
295 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
297 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
298 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
300 option(GMX_BUILD_FOR_COVERAGE
301 "Tune build for better code coverage metrics (e.g., disable asserts)"
303 mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
305 option(GMX_DEVELOPER_BUILD
306 "Enable Developer convenience features: always build unit-tests"
308 mark_as_advanced(GMX_DEVELOPER_BUILD)
310 gmx_set_boolean(GMX_COMPILER_WARNINGS_DEFAULT "NOT SOURCE_IS_SOURCE_DISTRIBUTION")
311 option(GMX_COMPILER_WARNINGS
312 "Enable a default set of compiler warnings"
313 ${GMX_COMPILER_WARNINGS_DEFAULT})
314 mark_as_advanced(GMX_COMPILER_WARNINGS)
315 # Always turn on compiler warnings with a developer build.
316 gmx_add_cache_dependency(GMX_COMPILER_WARNINGS BOOL "NOT GMX_DEVELOPER_BUILD" ON)
318 option(GMX_BUILD_SHARED_EXE
319 "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."
321 mark_as_advanced(GMX_BUILD_SHARED_EXE)
323 option(GMX_PHYSICAL_VALIDATION
324 "Include physical validation tests in ctest environment. These can then be called using 'make check-phys' or
325 'make check-all'. Warning: Running the physical validation tests takes significantly more time than other tests!"
327 mark_as_advanced(GMX_PHYSICAL_VALIDATION)
329 ######################################################################
330 # Detect OpenMP support
331 ######################################################################
332 # The OpenMP detection _must_ come before tests for other CFLAGS.
333 include(gmxManageOpenMP)
337 ######################################################################
339 # These need to be done early (before further tests).
340 #####################################################################
345 # This variable should be used for additional compiler flags which are not
346 # generated in gmxCFlags nor are SIMD or MPI related.
348 # TODO These variables should be consolidated into
349 # EXTRA_COMPILER_FLAGS so that we we don't perpetrate bugs where
350 # things that work in C compilation (e.g. merging from old branches)
351 # also work for C++ compilation.
352 set(EXTRA_C_FLAGS "")
353 set(EXTRA_CXX_FLAGS "")
355 # Run through a number of tests for buggy compilers and other issues
356 include(gmxTestCompilerProblems)
357 gmx_test_compiler_problems()
359 # Implement double-precision option. This is complicated because we
360 # need installed headers to use the precision mode of the build that
361 # produced the library, but cannot use config.h in that case. We also
362 # want such variables to always have a definition, because #if is more
363 # robust than #ifdef. So, we put this value on the compiler command
366 # GMX_RELAXED_DOUBLE_PRECISION does not need to be handled here,
367 # because no installed header needs it
369 set(GMX_DOUBLE_VALUE 1)
371 set(GMX_DOUBLE_VALUE 0)
373 add_definitions(-DGMX_DOUBLE=${GMX_DOUBLE_VALUE})
374 list(APPEND INSTALLED_HEADER_DEFINITIONS "-DGMX_DOUBLE=${GMX_DOUBLE_VALUE}")
377 list(APPEND GMX_EXTRA_LIBRARIES "wsock32")
378 add_definitions(-DGMX_HAVE_WINSOCK)
383 ########################################################################
384 # Basic system tests (standard libraries, headers, functions, types) #
385 ########################################################################
386 include(CheckIncludeFiles)
387 include(CheckIncludeFileCXX)
388 check_include_files(unistd.h HAVE_UNISTD_H)
389 check_include_files(pwd.h HAVE_PWD_H)
390 check_include_files(dirent.h HAVE_DIRENT_H)
391 check_include_files(time.h HAVE_TIME_H)
392 check_include_files(sys/time.h HAVE_SYS_TIME_H)
393 check_include_files(io.h HAVE_IO_H)
394 check_include_files(sched.h HAVE_SCHED_H)
396 check_include_files(regex.h HAVE_POSIX_REGEX)
397 # TODO: It could be nice to inform the user if no regex support is found,
398 # as selections won't be fully functional.
400 include(CheckCXXSymbolExists)
401 check_cxx_symbol_exists(gettimeofday sys/time.h HAVE_GETTIMEOFDAY)
402 check_cxx_symbol_exists(sysconf unistd.h HAVE_SYSCONF)
403 check_cxx_symbol_exists(nice unistd.h HAVE_NICE)
404 check_cxx_symbol_exists(fsync unistd.h HAVE_FSYNC)
405 check_cxx_symbol_exists(_fileno stdio.h HAVE__FILENO)
406 check_cxx_symbol_exists(fileno stdio.h HAVE_FILENO)
407 check_cxx_symbol_exists(_commit io.h HAVE__COMMIT)
408 check_cxx_symbol_exists(sigaction signal.h HAVE_SIGACTION)
410 # We cannot check for the __builtins as symbols, but check if code compiles
411 check_cxx_source_compiles("int main(){ return __builtin_clz(1);}" HAVE_BUILTIN_CLZ)
412 check_cxx_source_compiles("int main(){ return __builtin_clzll(1);}" HAVE_BUILTIN_CLZLL)
414 check_cxx_source_compiles("#include <intrin.h>\n int main(){unsigned long r;unsigned long i=1;_BitScanReverse(&r,i);return r;}" HAVE_BITSCANREVERSE)
415 check_cxx_source_compiles("#include <intrin.h>\n int main(){unsigned long r;unsigned __int64 i=1;_BitScanReverse(&r,i);return r;}" HAVE_BITSCANREVERSE64)
416 elseif(CMAKE_CXX_COMPILER_ID MATCHES "XL")
417 check_cxx_source_compiles("int main(){ return __cntlz4(1);}" HAVE_CNTLZ4)
418 check_cxx_source_compiles("int main(){ return __cntlz8(1);}" HAVE_CNTLZ8)
421 include(CheckLibraryExists)
422 find_library(HAVE_LIBM m)
423 mark_as_advanced(HAVE_LIBM)
424 check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME)
425 check_library_exists(m feenableexcept "" HAVE_FEENABLEEXCEPT)
426 check_library_exists(m fedisableexcept "" HAVE_FEDISABLEEXCEPT)
428 include(TestSchedAffinity)
429 test_sched_affinity(HAVE_SCHED_AFFINITY)
431 # Aligned memory allocation. We need to check for both mm_malloc(),
432 # posix_memalign(), memalign(), and on windows also _aligned_malloc()
433 include(gmxTestMMMalloc)
434 gmx_test_mm_malloc(HAVE__MM_MALLOC)
435 check_cxx_symbol_exists(posix_memalign stdlib.h HAVE_POSIX_MEMALIGN)
436 check_cxx_symbol_exists(memalign stdlib.h HAVE_MEMALIGN)
438 # No need to waste time on this test on platforms where it will never be true
439 check_cxx_symbol_exists(_aligned_malloc stdlib.h HAVE__ALIGNED_MALLOC)
442 include(TestBigEndian)
443 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
445 gmx_set_boolean(GMX_USE_NICE "HAVE_UNISTD_H AND HAVE_NICE")
447 # Management of GROMACS options for specific toolchains should go
448 # here. Because the initial settings for some of the main options have
449 # already happened, but things like library detection and MPI compiler
450 # feature detection have not, the docstrings for any over-rides of
451 # GROMACS defaults or user settings will make sense. Also, any
452 # toolchain-related reasons for choosing whether to detect various
453 # things can be sorted out now, before the detection takes place.
454 if(GMX_TARGET_FUJITSU_SPARC64)
455 include(gmxManageFujitsuSparc64)
458 ########################################################################
459 #Process MPI settings
460 ########################################################################
461 include(gmxManageMPI)
464 ########################################################################
465 #Process shared/static library settings
466 ########################################################################
467 include(gmxManageSharedLibraries)
470 ########################################################################
471 # Find external packages #
472 ########################################################################
474 # Unconditionally find the package, as it is also required for unit
475 # tests. This exports LIBXML2_FOUND, which we should not use because
476 # it does not tell us that linking will succeed. Instead, we test that
478 #if(DEFINED LIBXML2_LIBRARIES)
479 # set(LibXml2_FIND_QUIETLY TRUE)
481 #find_package(LibXml2)
482 #include(gmxTestLibXml2)
483 #gmx_test_libxml2(HAVE_LIBXML2)
484 #option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${HAVE_LIBXML2})
486 #mark_as_advanced(GMX_XML)
487 # Don't actually do anything, since libxml2 is currently not used by libgromacs
488 #if(GMX_XML AND NOT HAVE_LIBXML2)
489 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
492 # include_directories(${LIBXML2_INCLUDE_DIR})
493 # set(PKG_XML libxml-2.0)
494 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
499 "Use hwloc portable hardware locality library"
503 # Find quietly the second time.
504 if(DEFINED HWLOC_LIBRARIES)
505 set(Hwloc_FIND_QUIETLY TRUE)
507 find_package(Hwloc 1.5)
510 if (HWLOC_LIBRARIES MATCHES ".a$")
511 set(_STATIC_HWLOC TRUE)
514 gmx_check_if_changed(HWLOC_FOUND_CHANGED HWLOC_FOUND)
515 if (_STATIC_HWLOC AND HWLOC_FOUND_CHANGED)
516 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.")
517 set(GMX_USE_HWLOC OFF)
519 set(GMX_USE_HWLOC ON)
523 include_directories(SYSTEM ${HWLOC_INCLUDE_DIRS})
524 list(APPEND GMX_EXTRA_LIBRARIES ${HWLOC_LIBRARIES})
526 elseif(GMX_HWLOC_FORCE)
527 message(FATAL_ERROR "Hwloc package support required, but not found.")
531 option(GMX_EXTERNAL_TINYXML2 "Use external TinyXML-2 instead of compiling the version bundled with GROMACS." OFF)
532 mark_as_advanced(GMX_EXTERNAL_TINYXML2)
533 if(GMX_EXTERNAL_TINYXML2)
534 # Find an external TinyXML-2 library.
535 find_package(TinyXML-2 3.0.0)
536 set(HAVE_TINYXML2 ${TinyXML2_FOUND})
537 if(NOT HAVE_TINYXML2)
538 message(FATAL_ERROR "External TinyXML-2 could not be found, please adjust your search paths")
542 option(GMX_EXTRAE "Add support for tracing using EXTRAE" OFF)
543 mark_as_advanced(GMX_EXTRAE)
548 include_directories(SYSTEM ${EXTRAE_INCLUDE_DIR})
551 message(FATAL_ERROR "EXTRAE library was not found. Please add the correct path to CMAKE_PREFIX_PATH")
555 option(GMX_X11 "Use X window system" OFF)
558 # X11 includes/libraries are only set in the ngmx subdirectory!
561 "X11 include files and/or libraries were not found. "
562 "Set GMX_X11=OFF to compile without X11 support. "
563 "gmx view will not be available.")
565 include_directories(SYSTEM ${X11_INCLUDE_DIR})
569 # Enable core threading facilities
570 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include")
572 # enable MPI functions
574 set(MPI_IN_PLACE_EXISTS 1)
576 # If atomics are manually disabled a define is needed because atomics.h doesn't depend on config.h
577 if (TMPI_ATOMICS_DISABLED)
578 add_definitions(-DTMPI_ATOMICS_DISABLED)
581 include(gmxManageTNG)
583 include(gmxManageLmfit)
586 # now that we have detected the dependencies, do the second configure pass
589 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_CUDA_CLANG_LINK_LIBS})
590 link_directories("${GMX_CUDA_CLANG_LINK_DIRS}")
599 set(GMX_NATIVE_WINDOWS 1)
600 # This makes windows.h not declare min/max as macros that would break
601 # C++ code using std::min/std::max.
602 add_definitions(-DNOMINMAX)
605 if(CMAKE_SYSTEM_NAME STREQUAL "Darwin") #Work-around for cmake bug #10837
606 if (CMAKE_COMPILER_IS_GNUCC OR CMAKE_C_COMPILER_ID MATCHES "Intel" OR CMAKE_C_COMPILER_ID MATCHES "Clang")
607 set(CMAKE_INCLUDE_SYSTEM_FLAG_C "-isystem ")
609 if (CMAKE_COMPILER_IS_GNUCXX OR CMAKE_CXX_COMPILER_ID MATCHES "Intel" OR CMAKE_CXX_COMPILER_ID MATCHES "Clang")
610 set(CMAKE_INCLUDE_SYSTEM_FLAG_CXX "-isystem ")
614 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING" ON)
615 mark_as_advanced(GMX_BUILD_UNITTESTS)
616 gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF)
618 ########################################################################
619 # Our own GROMACS tests
620 ########################################################################
622 add_definitions( -DHAVE_CONFIG_H )
623 include_directories(BEFORE ${CMAKE_SOURCE_DIR}/src)
624 # TODO required at high level because both libgromacs and progs/mdrun
625 # require it, both for thread-MPI and its atomics and mutexes.
626 include_directories(BEFORE SYSTEM ${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include)
627 # Required for config.h, maybe should only be set in src/CMakeLists.txt
628 include_directories(BEFORE ${CMAKE_BINARY_DIR}/src)
630 include(gmxTestInlineASM)
631 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
633 include(gmxSetBuildInformation)
634 gmx_set_build_information()
636 gmx_option_multichoice(
638 "Use low-latency RDTSCP instruction for CPU-based timers for mdrun execution; might need to be off when compiling for heterogeneous environments)"
641 mark_as_advanced(GMX_USE_RDTSCP)
643 macro(gmx_check_rdtscp)
644 if (CPU_DETECTION_FEATURES MATCHES "rdtscp")
646 set(RDTSCP_DETECTION_MESSAGE " - detected on the build host")
648 set(RDTSCP_DETECTION_MESSAGE " - not detected on the build host")
653 if (GMX_USE_RDTSCP STREQUAL "ON")
655 elseif(GMX_USE_RDTSCP STREQUAL "DETECT")
657 elseif(GMX_USE_RDTSCP STREQUAL "AUTO")
658 # If the user specified automated SIMD selection, that the choice
659 # is made based on detection on the build host. If so, then RDTSCP
660 # should be chosen the same way.
662 # If the user specified an AVX SIMD level (e.g. when
663 # cross-compiling GROMACS) then they will get our best guess, ie
664 # that in practice AVX mostly correlates with rdtscp (and anyway
665 # is only relevant in rather old x86 hardware).
666 if (GMX_SIMD STREQUAL "AUTO")
668 elseif (GMX_SIMD MATCHES "AVX")
672 gmx_check_if_changed(HAVE_RDTSCP_CHANGED HAVE_RDTSCP)
673 if (HAVE_RDTSCP_CHANGED)
675 message(STATUS "Enabling RDTSCP support${RDTSCP_DETECTION_MESSAGE}")
677 message(STATUS "Disabling RDTSCP support${RDTSCP_DETECTION_MESSAGE}")
681 include(gmxTestLargeFiles)
682 gmx_test_large_files(GMX_LARGEFILES)
684 include(gmxTestSignal)
685 gmx_test_sigusr1(HAVE_SIGUSR1)
687 include(gmxTestPipes)
688 gmx_test_pipes(HAVE_PIPES)
690 check_include_file_cxx(regex HAVE_CXX11_REGEX)
693 gmx_test_xdr(GMX_SYSTEM_XDR)
694 if(NOT GMX_SYSTEM_XDR)
695 set(GMX_INTERNAL_XDR 1)
699 ##################################################
700 # Process SIMD instruction settings
701 ##################################################
702 # This checks what flags to add in order to
703 # support the SIMD instructions we need, it sets
704 # correct defines for the SIMD instructions supported,
705 # and adds advanced options to control accuracy
706 # for SIMD math operations.
707 include(gmxManageSimd)
710 include(gmxManageCycleCounters)
711 gmx_manage_cycle_counters()
713 # Process QM/MM Settings
714 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
715 set(GMX_QMMM_GAUSSIAN 1)
716 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
717 set(GMX_QMMM_MOPAC 1)
718 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
719 set(GMX_QMMM_GAMESS 1)
720 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
722 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
725 gmx_invalid_option_value(GMX_QMMM_PROGRAM)
729 ##################################################
730 # Process FFT library settings
731 ##################################################
732 include(gmxManageFFTLibraries)
735 include(gmxManageLinearAlgebraLibraries)
737 include(gmxManagePluginSupport)
740 if(NOT GMX_VMD_PLUGIN_PATH)
745 # Link real-time library for POSIX timers. The check for clock_gettime
746 # confirms the linkability of rt.
747 if(HAVE_TIME_H AND HAVE_UNISTD_H AND HAVE_CLOCK_GETTIME)
748 list(APPEND GMX_EXTRA_LIBRARIES rt)
751 # Math and thread libraries must often come after all others when linking...
753 list(APPEND GMX_PUBLIC_LIBRARIES m)
756 option(GMX_NACL "Configure for Native Client builds" OFF)
758 list(APPEND GMX_EXTRA_LIBRARIES nosys)
759 set(GMX_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -lnosys")
760 # TODO: Is this still necessary with the check for its presence?
764 mark_as_advanced(GMX_NACL)
767 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
768 "Path to swindirect.h")
769 include_directories(${COREWRAP_INCLUDE_DIR})
772 # Value of GMX_BUILD_HELP=AUTO tries to generate things, but will only
773 # produce warnings if that fails.
774 set(build_help_default AUTO)
775 if (SOURCE_IS_SOURCE_DISTRIBUTION OR CMAKE_CROSSCOMPILING)
776 set(build_help_default OFF)
778 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)" ${build_help_default})
779 mark_as_advanced(GMX_BUILD_HELP)
780 if (GMX_BUILD_HELP AND SOURCE_IS_SOURCE_DISTRIBUTION AND BUILD_IS_INSOURCE)
782 "Rebuilding shell completions or man pages is not supported for "
783 "in-source builds from a source distribution. "
784 "Set GMX_BUILD_HELP=OFF or do an out-of-source build to proceed.")
787 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
788 # these are set after everything else
789 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
790 set(CMAKE_C_FLAGS "${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
791 set(CMAKE_CXX_FLAGS "${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}")
792 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
793 set(CMAKE_SHARED_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
795 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
796 message("CMAKE_C_FLAGS: ${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
797 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
798 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
799 message("CMAKE_CXX_FLAGS: ${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}")
800 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
801 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
802 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
803 message("CMAKE_SHARED_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
807 #Unset all OpenMP flags in case OpenMP was disabled either by the user
808 #or because it was only partially detected (e.g. only for C but not C++ compiler)
809 unset(OpenMP_C_FLAGS CACHE)
810 unset(OpenMP_CXX_FLAGS CACHE)
812 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
813 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
817 ########################################################################
818 # Specify install locations
819 ########################################################################
820 # Use GNUInstallDirs to set paths on multiarch systems.
821 include(GNUInstallDirs)
823 set(GMX_INSTALL_DATASUBDIR "gromacs" CACHE STRING "Subdirectory for GROMACS data under CMAKE_INSTALL_DATADIR")
824 mark_as_advanced(GMX_INSTALL_DATASUBDIR)
826 # Internal convenience so we do not have to join two path segments in the code
827 set(GMX_INSTALL_GMXDATADIR ${CMAKE_INSTALL_DATADIR}/${GMX_INSTALL_DATASUBDIR})
829 # If the nesting level wrt. the installation root is changed,
830 # gromacs-config.cmake.cmakein needs to be adapted.
831 set(GMX_INSTALL_CMAKEDIR ${CMAKE_INSTALL_DATAROOTDIR}/cmake)
833 # TODO: Make GMXRC adapt if this is changed
834 set(GMX_INSTALL_PKGCONFIGDIR ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
835 set(GMX_INSTALL_OCLDIR ${GMX_INSTALL_GMXDATADIR}/opencl)
837 list(APPEND INSTALLED_HEADER_INCLUDE_DIRS ${CMAKE_INSTALL_INCLUDEDIR})
839 # Binary and library suffix options
840 include(gmxManageSuffixes)
842 ################################################################
843 # Shared library load path settings
844 ################################################################
845 if(NOT GMX_BUILD_SHARED_EXE)
847 set(CMAKE_SKIP_RPATH TRUE)
848 set(CMAKE_EXE_LINK_DYNAMIC_C_FLAGS) # remove -Wl,-Bdynamic
849 set(CMAKE_EXE_LINK_DYNAMIC_CXX_FLAGS)
851 # The build folder always has bin/ and lib/; if we are also going to
852 # install to lib/, then the installation RPATH works also in the build
853 # tree. This makes installation slightly faster (no need to rewrite the
854 # RPATHs), and makes the binaries in the build tree relocatable.
855 if(CMAKE_INSTALL_LIBDIR STREQUAL "lib")
856 set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
858 cmake_policy(SET CMP0068 NEW) # From CMake-3.9
859 set(CMAKE_BUILD_WITH_INSTALL_NAME_DIR TRUE)
862 # Set the RPATH as relative to the executable location to make the
863 # binaries relocatable.
864 if(CMAKE_SYSTEM_NAME STREQUAL "Darwin") #Assume OS X >=10.5
865 set(CMAKE_INSTALL_RPATH "@loader_path/../${CMAKE_INSTALL_LIBDIR}")
866 set(CMAKE_INSTALL_NAME_DIR ${CMAKE_INSTALL_RPATH})
868 set(CMAKE_INSTALL_RPATH "\$ORIGIN/../${CMAKE_INSTALL_LIBDIR}")
870 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
871 set(CMAKE_MACOSX_RPATH 1)
874 #COPYING file: Only necessary for binary distributions.
875 #Simpler to always install.
876 install(FILES COPYING DESTINATION ${GMX_INSTALL_GMXDATADIR} COMPONENT data)
878 if (GMX_BUILD_FOR_COVERAGE)
879 # Code heavy with asserts makes conditional coverage close to useless metric,
880 # as by design most of the false branches are impossible to trigger in
881 # correctly functioning code. And the benefit of testing those that could
882 # be triggered by using an API against its specification isn't usually
884 add_definitions(-DNDEBUG -DGMX_DISABLE_ASSERTS)
888 include(tests/CheckTarget.cmake)
891 if (NOT GMX_BUILD_MDRUN_ONLY)
892 add_subdirectory(docs)
893 add_subdirectory(share)
894 add_subdirectory(scripts)
896 add_subdirectory(src)
899 add_subdirectory(tests)
902 gmx_cpack_write_config()
904 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
905 # Don't bother the user after the first configure pass.
906 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
907 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
909 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
911 #######################
913 #######################
914 CONFIGURE_FILE( "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
915 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
917 ###########################
918 ADD_CUSTOM_TARGET(uninstall
919 "${CMAKE_COMMAND}" -P
920 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
921 ###########################
922 set_directory_properties(PROPERTIES
923 ADDITIONAL_MAKE_CLEAN_FILES "install_manifest.txt")