2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2009,2010,2011,2012,2013,2014, 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
26 # control is crucial - bugs must be traceable. We will be happy to
27 # consider code for inclusion in the official distribution, but
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 2.8.8)
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_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
44 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
45 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
47 # PROJECT_VERSION should have the following structure:
48 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
50 # The "-dev" suffix is important to keep because it makes possible to distinguish
51 # between a build from official release and a build from git release branch on a
52 # machine with no git.
54 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
55 set(PROJECT_VERSION "5.0-beta2-dev")
56 # The version number of the regressiontest tarball against which this
57 # git branch can be tested. Normally, this will be the version of the
58 # last patch release. Comment the next line out for branches leading
59 # to a major/minor release.
60 set(REGRESSIONTEST_VERSION "5.0-beta1")
61 set(CUSTOM_VERSION_STRING ""
62 CACHE STRING "Custom version string (if empty, use hard-coded default)")
63 mark_as_advanced(CUSTOM_VERSION_STRING)
64 if (CUSTOM_VERSION_STRING)
65 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
66 endif (CUSTOM_VERSION_STRING)
67 set(LIBRARY_SOVERSION 0)
68 set(LIBRARY_VERSION ${LIBRARY_SOVERSION}.0.0)
69 # It is a bit irritating, but this has to be set separately for now!
70 SET(CPACK_PACKAGE_VERSION_MAJOR "5")
71 SET(CPACK_PACKAGE_VERSION_MINOR "0")
72 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
74 # The numerical gromacs version. It is 40600 for 4.6.0.
75 # The #define GMX_VERSION in gromacs/version.h is set to this value.
77 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
78 if(CPACK_PACKAGE_VERSION_PATCH)
80 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
83 # The API version tracks the numerical Gromacs version (for now).
84 # It is potentially different from the Gromacs version in the future, if
85 # the programs/libraries diverge from the presumably more stable API.
86 # The #define GMX_API_VERSION in version.h is set to this value to
87 # provide backward compatibility of software written against the Gromacs API.
88 set(API_VERSION ${NUM_VERSION})
90 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
91 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
94 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
95 mark_as_advanced(GMX_INSTALL_PREFIX)
97 include(gmxBuildTypeReference)
98 include(gmxBuildTypeThreadSanitizer)
100 if(NOT CMAKE_BUILD_TYPE)
101 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
102 # There's no need to offer a user the choice of ThreadSanitizer
103 # Set the possible values of build type for cmake-gui
104 set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
105 "MinSizeRel" "RelWithDebInfo")
106 endif(NOT CMAKE_BUILD_TYPE)
111 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
112 set(CPACK_PACKAGE_VENDOR "gromacs.org")
113 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
114 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
115 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
116 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
117 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
118 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
119 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
120 set(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/src/programs/completion;src/programs/completion;${CMAKE_BINARY_DIR}/share/man/man1;share/man/man1;${CMAKE_BINARY_DIR}/share/man/man7;share/man/man7;${CMAKE_BINARY_DIR}/share/html/final;share/html/final")
121 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
123 #must come after all cpack settings!
126 # Set a default valgrind suppression file.
127 # This unfortunately needs to duplicate information from CTest to work as
129 set(MEMORYCHECK_SUPPRESSIONS_FILE
130 "${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp"
132 "File that contains suppressions for the memory checker")
135 set(SOURCE_IS_GIT_REPOSITORY OFF)
136 set(SOURCE_IS_SOURCE_DISTRIBUTION OFF)
137 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
138 set(SOURCE_IS_GIT_REPOSITORY ON)
140 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
141 set(SOURCE_IS_SOURCE_DISTRIBUTION ON)
144 ########################################################################
145 # Check and warn if cache generated on a different host is being reused
146 ########################################################################
148 execute_process(COMMAND hostname
149 OUTPUT_VARIABLE TMP_HOSTNAME
150 OUTPUT_STRIP_TRAILING_WHITESPACE)
151 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
153 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
154 is being reused! This could lead to inconsitencies; therefore, it is
155 recommended to regenerate the cache!")
157 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
158 "Hostname of the machine where the cache was generated.")
161 ########################################################################
162 # User input options #
163 ########################################################################
164 include(gmxOptionUtilities)
166 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
168 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
169 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
170 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
171 gmx_dependent_option(
173 "Enable MPI_IN_PLACE for MPIs that have it defined"
176 mark_as_advanced(GMX_MPI_IN_PLACE)
177 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
178 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
179 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
180 mark_as_advanced(GMX_FAHCORE)
182 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
183 mark_as_advanced(GMX_COOL_QUOTES)
184 gmx_add_cache_dependency(GMX_COOL_QUOTES BOOL "NOT GMX_FAHCORE" OFF)
186 # decide on GPU settings based on user-settings and GPU/CUDA detection
187 include(gmxManageGPU)
189 # Detect the architecture the compiler is targetting, detect
190 # SIMD instructions possibilities on that hardware, suggest SIMD instruction set
191 # to use if none is specified, and populate the cache option for CPU
193 include(gmxDetectTargetArchitecture)
194 gmx_detect_target_architecture()
195 include(gmxDetectSimd)
196 gmx_detect_simd(GMX_SUGGESTED_SIMD)
197 if("${GMX_SUGGESTED_SIMD}" STREQUAL "AVX2_256")
198 message(STATUS "Changing acceleration from AVX2 to AVX (until AVX2 patches commited).")
199 set(GMX_SUGGESTED_SIMD "AVX_256")
202 gmx_option_multichoice(
204 "SIMD instruction set for CPU kernels and compiler optimization"
205 "${GMX_SUGGESTED_SIMD}"
206 None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 IBM_QPX Sparc64_HPC_ACE Reference)
208 gmx_option_multichoice(
212 fftw3 mkl "fftpack[built-in]")
213 gmx_dependent_option(
215 "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack."
217 "GMX_FFT_LIBRARY STREQUAL FFTW3")
218 gmx_dependent_option(
219 GMX_DISABLE_FFTW_MEASURE
220 "Do not optimize FFTW setups (not needed with SSE)"
222 "GMX_FFT_LIBRARY STREQUAL FFTW3")
223 mark_as_advanced(GMX_BUILD_OWN_FFTW)
224 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
226 gmx_option_multichoice(
228 "QM package for QM/MM"
230 none gaussian mopac gamess orca)
232 gmx_dependent_cache_variable(GMX_NBNXN_REF_KERNEL_TYPE "Reference kernel type (4xn or 2xnn)" STRING "4xn" "GMX_SIMD STREQUAL REFERENCE")
233 gmx_dependent_cache_variable(GMX_NBNXN_REF_KERNEL_WIDTH "Reference kernel width" STRING "4" "GMX_SIMD STREQUAL REFERENCE")
235 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
236 mark_as_advanced(GMX_BROKEN_CALLOC)
237 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
238 mark_as_advanced(GMX_LOAD_PLUGINS)
240 option(GMX_GPU "Enable GPU acceleration" ON)
241 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
243 option(GMX_USE_TNG "Use the TNG library for trajectory I/O" ON)
245 option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY})
246 mark_as_advanced(GMX_GIT_VERSION_INFO)
249 option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON)
251 option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
253 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
254 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
256 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
257 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
259 option(GMX_BUILD_FOR_COVERAGE
260 "Tune build for better code coverage metrics (e.g., disable asserts)"
262 mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
265 ######################################################################
266 # Detect OpenMP support
267 ######################################################################
268 # The OpenMP detection _must_ come before tests for other CFLAGS.
269 include(gmxManageOpenMP)
273 ######################################################################
275 # These need to be done early (before further tests).
276 #####################################################################
278 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
279 # are used with permission from CMake v2.8.9 so that GROMACS can detect
280 # invalid options with the Intel Compilers.
281 # These files should be removed from the source tree when a CMake version that
282 # includes the features in question becomes required for building GROMACS.
283 include(CheckCCompilerFlag)
284 include(CheckCXXCompilerFlag)
290 # This variable should be used for additional compiler flags which are not
291 # generated in gmxCFlags nor are SIMD or MPI related.
292 set(EXTRA_C_FLAGS "")
293 set(EXTRA_CXX_FLAGS "")
295 # Run through a number of tests for buggy compilers and other issues
296 include(gmxTestCompilerProblems)
297 gmx_test_compiler_problems()
302 add_definitions(-DGMX_DOUBLE)
303 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
305 if(GMX_SOFTWARE_INVSQRT)
306 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
307 endif(GMX_SOFTWARE_INVSQRT)
311 ########################################################################
312 # Basic system tests (standard libraries, headers, functions, types) #
313 ########################################################################
314 include(CheckIncludeFiles)
315 include(CheckIncludeFileCXX)
316 check_include_files(unistd.h HAVE_UNISTD_H)
317 check_include_files(pwd.h HAVE_PWD_H)
318 check_include_files(dirent.h HAVE_DIRENT_H)
319 check_include_files(time.h HAVE_TIME_H)
320 check_include_files(sys/time.h HAVE_SYS_TIME_H)
321 check_include_files(io.h HAVE_IO_H)
322 check_include_files(sched.h HAVE_SCHED_H)
324 check_include_files(regex.h HAVE_POSIX_REGEX)
325 check_include_file_cxx(regex HAVE_CXX11_REGEX)
326 # TODO: It could be nice to inform the user if no regex support is found,
327 # as selections won't be fully functional.
329 include(CheckFunctionExists)
330 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
331 check_function_exists(memalign HAVE_MEMALIGN)
332 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
333 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
334 check_function_exists(fsync HAVE_FSYNC)
335 check_function_exists(_fileno HAVE__FILENO)
336 check_function_exists(fileno HAVE_FILENO)
337 check_function_exists(_commit HAVE__COMMIT)
338 check_function_exists(sigaction HAVE_SIGACTION)
339 check_function_exists(sysconf HAVE_SYSCONF)
340 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
341 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
342 check_function_exists(rsqrt HAVE_RSQRT)
343 check_function_exists(rsqrtf HAVE_RSQRTF)
344 check_function_exists(sqrtf HAVE_SQRTF)
346 include(CheckLibraryExists)
347 check_library_exists(m sqrt "" HAVE_LIBM)
348 check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME)
350 include(TestBigEndian)
351 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
353 # Management of GROMACS options for specific toolchains should go
354 # here. Because the initial settings for some of the main options have
355 # already happened, but things like library detection and MPI compiler
356 # feature detection have not, the docstrings for any over-rides of
357 # GROMACS defaults or user settings will make sense. Also, any
358 # toolchain-related reasons for choosing whether to detect various
359 # things can be sorted out now, before the detection takes place.
360 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
361 include(gmxManageBlueGene)
364 ########################################################################
365 #Process MPI settings
366 ########################################################################
367 include(gmxManageMPI)
370 ########################################################################
371 #Process shared/static library settings
372 ########################################################################
373 include(gmxManageSharedLibraries)
376 ########################################################################
377 # Find external packages #
378 ########################################################################
380 # Unconditionally find the package, as it is also required for unit
381 # tests. This exports LIBXML2_FOUND, which we should not use because
382 # it does not tell us that linking will succeed. Instead, we test that
384 find_package(LibXml2)
385 include(gmxTestLibXml2)
386 gmx_test_libxml2(HAVE_LIBXML2)
387 option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${HAVE_LIBXML2})
389 mark_as_advanced(GMX_XML)
390 # Don't actually do anything, since libxml2 is currently not used by libgromacs
391 #if(GMX_XML AND NOT HAVE_LIBXML2)
392 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
395 # include_directories(${LIBXML2_INCLUDE_DIR})
396 # set(PKG_XML libxml-2.0)
397 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
400 option(GMX_GSL "Add support for gsl" OFF)
405 include_directories(${GSL_INCLUDE_DIR})
411 option(GMX_X11 "Use X window system" OFF)
414 # X11 includes/libraries are only set in the ngmx subdirectory!
417 "X11 include files and/or libraries were not found. "
418 "Set GMX_X11=OFF to compile without X11 support. "
419 "gmx view will not be available.")
421 include_directories(${X11_INCLUDE_DIR})
425 set(THREAD_MPI_LIB thread_mpi)
426 # Enable core threading facilities
427 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders")
428 # Enable tMPI C++ support
431 # enable MPI functions
433 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
435 set(MPI_IN_PLACE_EXISTS 1)
436 endif(GMX_THREAD_MPI)
437 tmpi_get_source_list(THREAD_MPI_SRC)
438 # If atomics are manually disabled a define is needed because atomics.h doesn't depend on config.h
439 if (TMPI_ATOMICS_DISABLED)
440 add_definitions(-DTMPI_ATOMICS_DISABLED)
444 # now that we have detected the dependencies, do the second configure pass
452 if(WIN32 AND NOT CYGWIN)
453 set(GMX_NATIVE_WINDOWS 1)
454 # This makes windows.h not declare min/max as macros that would break
455 # C++ code using std::min/std::max.
456 add_definitions(-DNOMINMAX)
459 # only bother with finding git and using version.h if the source is a git repo
460 if(GMX_GIT_VERSION_INFO)
461 if (NOT SOURCE_IS_GIT_REPOSITORY)
463 "Cannot generate git version information from source tree not under git. "
464 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
466 # We need at least git v1.5.3 be able to parse git's date output. If not
467 # found or the version is too small, we can't generate version information.
470 if(NOT GIT_FOUND OR GIT_VERSION_STRING VERSION_LESS "1.5.3")
472 "No compatible git version found (>= 1.5.3 required). "
473 "Won't be able to generate development version information. "
474 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
478 # Detect boost unless GMX_EXTERNAL_BOOST is explicitly OFF
479 # Used for default if GMX_EXTERNAL_BOOST is not defined (first CMake pass)
480 if(NOT DEFINED GMX_EXTERNAL_BOOST OR GMX_EXTERNAL_BOOST)
481 find_package(Boost 1.44.0)
482 if(Boost_FOUND AND Boost_VERSION VERSION_LESS "104400")
483 set(Boost_FOUND FALSE)
485 # Print the notification only on first run, when determining the default
486 if(NOT DEFINED GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
487 message("Boost >= 1.44 not found. Using minimal internal version. "
488 "This may cause trouble if you plan on compiling/linking other "
489 "software that uses Boost against Gromacs.")
492 option(GMX_EXTERNAL_BOOST "Use external Boost instead of minimal built-in version"
494 if(GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
496 "Boost >= 1.44 not found. "
497 "You can set GMX_EXTERNAL_BOOST=OFF to compile against minimal "
498 "version of Boost included with Gromacs.")
501 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ${HAVE_LIBXML2})
502 mark_as_advanced(GMX_BUILD_UNITTESTS)
503 gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF)
504 if (GMX_BUILD_UNITTESTS AND NOT HAVE_LIBXML2)
506 "Cannot build unit tests without libxml2. "
507 "Either set GMX_BUILD_UNITTESTS=OFF or tell CMake how to find a working version of libxml2.")
510 ########################################################################
511 # Generate development version info for cache
512 ########################################################################
513 # set(GEN_VERSION_INFO_INTERNAL "ON")
514 # include(gmxGenerateVersionString)
516 ########################################################################
517 # Our own GROMACS tests
518 ########################################################################
520 add_definitions( -DHAVE_CONFIG_H )
521 include_directories(${CMAKE_SOURCE_DIR}/src)
522 # Required for config.h, maybe should only be set in src/CMakeLists.txt
523 include_directories(${CMAKE_BINARY_DIR}/src)
524 # Required for gmx_header_config_gen.h to be found before installation
525 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
526 # Required for now to make old code compile
527 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
529 include(gmxTestInlineASM)
530 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
532 include(gmxSetBuildInformation)
533 gmx_set_build_information()
535 # - the build system's CPU supports it
536 # - the acceleration is set to AVX as all AVX-capable CPUs support AVX (which
537 # at this point means that the user set it).
538 # Note: it's better to not use the later set value of GMX_SIMD because
539 # it reflects the system's capability of both compiling and running AVX code.
540 # TODO: After merge with 5.0 one could implement a cache variable dependency
541 # such that GMX_USE_RDTSCP can change if GMX_CPU_ACCELERATION is changed to AVX
542 # after the first cmake pass.
543 if (BUILD_CPU_FEATURES MATCHES "rdtscp" OR GMX_SIMD MATCHES "AVX")
544 set(GMX_USE_RDTSCP_DEFAULT_VALUE ON)
546 set(GMX_USE_RDTSCP_DEFAULT_VALUE OFF)
548 option(GMX_USE_RDTSCP "Use RDTSCP for better CPU-based timers (available on recent x86 CPUs; might need to be off when compiling for heterogeneous environments)" ${GMX_USE_RDTSCP_DEFAULT_VALUE})
549 mark_as_advanced(GMX_USE_RDTSCP)
554 include(gmxTestFloatFormat)
555 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
556 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
557 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
559 include(gmxTestLargeFiles)
560 gmx_test_large_files(GMX_LARGEFILES)
562 include(gmxTestSignal)
563 gmx_test_sigusr1(HAVE_SIGUSR1)
565 include(gmxTestInline)
566 gmx_test_inline(INLINE_KEYWORD)
568 include(gmxTestRestrict)
569 gmx_test_restrict(RESTRICT_KEYWORD)
571 include(gmxTestPipes)
572 gmx_test_pipes(HAVE_PIPES)
574 include(gmxTestIsfinite)
575 gmx_test_isfinite(HAVE_ISFINITE)
576 gmx_test__isfinite(HAVE__ISFINITE)
577 gmx_test__finite(HAVE__FINITE)
579 include(gmxTestCXX11)
580 gmx_test_cxx11(GMX_CXX11_SUPPORTED GMX_CXX11_FLAGS)
581 include(CMakeDependentOption)
582 # nvcc does not support C++11 flags, so with GPUs we prefer to skip C++11 flags
583 # entirely to keep the compilation environment uniform.
584 cmake_dependent_option(GMX_CXX11
586 ON "GMX_CXX11_SUPPORTED AND NOT GMX_GPU" OFF)
587 mark_as_advanced(GMX_CXX11)
589 set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} ${GMX_CXX11_FLAGS}")
594 gmx_test_xdr(GMX_SYSTEM_XDR)
595 if(NOT GMX_SYSTEM_XDR)
596 set(GMX_INTERNAL_XDR 1)
597 endif(NOT GMX_SYSTEM_XDR)
600 ##################################################
601 # Process SIMD instruction settings
602 ##################################################
603 # This checks what flags to add in order to
604 # support the SIMD instructions we need, and sets
605 # correct defines for the SIMD instructions supported.
610 # Process QM/MM Settings
611 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
612 set(GMX_QMMM_GAUSSIAN 1)
613 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
614 set(GMX_QMMM_MOPAC 1)
615 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
616 set(GMX_QMMM_GAMESS 1)
617 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
619 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
622 gmx_invalid_option_value(GMX_QMMM_PROGRAM)
626 ##################################################
627 # Process FFT library settings
628 ##################################################
629 include(gmxManageFFTLibraries)
632 include(gmxManageLinearAlgebraLibraries)
634 # Whether GROMACS will really try to compile support for VMD plugins
635 set(GMX_USE_PLUGINS OFF)
638 if(CYGWIN OR NOT WIN32)
639 # Native Windows does not have, nor need dlopen
640 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
641 include(gmxTestdlopen)
642 gmx_test_dlopen(HAVE_DLOPEN)
645 # so, should we use plug-ins?
646 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
649 "Found the ability to use plug-ins when building shared libaries, "
650 "so will compile to use plug-ins (e.g. to read VMD-supported file "
653 if(NOT GMX_VMD_PLUGIN_PATH)
656 set(GMX_USE_PLUGINS ON)
657 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
658 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
662 endif(GMX_LOAD_PLUGINS)
663 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
665 # Link real-time library for POSIX timers. The check for clock_gettime
666 # confirms the linkability of rt.
667 if(HAVE_TIME_H AND HAVE_UNISTD_H AND HAVE_CLOCK_GETTIME)
668 list(APPEND GMX_EXTRA_LIBRARIES rt)
671 # Math and thread libraries must often come after all others when linking...
673 list(APPEND GMX_EXTRA_LIBRARIES m)
675 if (${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
676 check_library_exists(mass_simd atan2f4 "" HAVE_MASS_SIMD)
678 list(APPEND GMX_EXTRA_LIBRARIES mass_simd)
680 message(FATAL_ERROR "Could not link to the SIMD version of the IBM MASS library. Please adjust your CMAKE_PREFIX_PATH to contain it")
685 option(GMX_NACL "Configure for Native Client builds" OFF)
687 list(APPEND GMX_EXTRA_LIBRARIES nosys)
688 set(GMX_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -lnosys")
692 mark_as_advanced(GMX_NACL)
695 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
696 "Path to swindirect.h")
697 include_directories(${COREWRAP_INCLUDE_DIR})
700 option(GMX_BUILD_HELP "Build man pages, HTML help, and completions automatically (requires that compiled binaries can be executed on the build host)" OFF)
701 mark_as_advanced(GMX_BUILD_HELP)
702 if (GMX_BUILD_HELP AND SOURCE_IS_SOURCE_DISTRIBUTION AND
703 "${CMAKE_CURRENT_SOURCE_DIR}" STREQUAL "${CMAKE_CURRENT_BINARY_DIR}")
706 "Rebuilding HTML and man pages is not supported for in-source "
707 "builds from a source distribution. "
708 "Set GMX_BUILD_HELP=OFF or do an out-of-source build to proceed.")
711 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
712 # these are set after everything else
713 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
714 set(CMAKE_C_FLAGS "${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
715 set(CMAKE_CXX_FLAGS "${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}")
716 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
717 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
719 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
720 message("CMAKE_C_FLAGS: ${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
721 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
722 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
723 message("CMAKE_CXX_FLAGS: ${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}")
724 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
725 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
726 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
727 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
731 #Unset all OpenMP flags in case OpenMP was disabled either by the user
732 #or because it was only partially detected (e.g. only for C but not C++ compiler)
733 unset(OpenMP_C_FLAGS CACHE)
734 unset(OpenMP_CXX_FLAGS CACHE)
736 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
737 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
739 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
741 ########################################################################
742 # Specify install locations
743 ########################################################################
744 set(GMX_LIB_INSTALL_DIR lib CACHE STRING
745 "Library installation directory (default: lib)")
746 set(GMX_DATA_INSTALL_DIR gromacs CACHE STRING
747 "Data installation directory under share/ (default: gromacs)")
748 mark_as_advanced(GMX_LIB_INSTALL_DIR GMX_DATA_INSTALL_DIR)
750 set(LIB_INSTALL_DIR ${GMX_INSTALL_PREFIX}${GMX_LIB_INSTALL_DIR})
751 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
752 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/${GMX_DATA_INSTALL_DIR})
753 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
754 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
756 set(GMXLIB_SEARCH_DIR share/${GMX_DATA_INSTALL_DIR}/top)
757 set(GMXLIB_FALLBACK ${CMAKE_INSTALL_PREFIX}/${DATA_INSTALL_DIR}/top)
759 # Binary and library suffix options
760 include(gmxManageSuffixes)
762 ##################################################################
763 # Shared library settings
764 ##################################################################
765 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
766 if(GMX_LIB_INSTALL_DIR STREQUAL "lib")
767 set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
769 set(CMAKE_INSTALL_RPATH "\$ORIGIN/../${GMX_LIB_INSTALL_DIR}")
770 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
772 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
773 set(CMAKE_INSTALL_NAME_DIR "@rpath")
774 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../${GMX_LIB_INSTALL_DIR}")
776 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
780 #COPYING file: Only necessary for binary distributions.
781 #Simpler to always install.
782 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
784 if(GMX_EXTERNAL_BOOST)
785 include_directories(${Boost_INCLUDE_DIRS})
786 set(PKG_CFLAGS "${PKG_CFLAGS} -I${Boost_INCLUDE_DIRS}")
788 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
789 # typeid not supported for minimal internal version
790 # (would add significant amount of code)
791 add_definitions(-DBOOST_NO_TYPEID)
792 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
793 # (from share/template/)
794 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${CMAKE_INSTALL_PREFIX}/${INCL_INSTALL_DIR}/gromacs/external/boost")
795 if (NOT GMX_BUILD_MDRUN_ONLY)
796 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
797 DESTINATION ${INCL_INSTALL_DIR}/gromacs/external/boost
798 COMPONENT development)
804 set(TNG_BUILD_FORTRAN OFF CACHE BOOL "Build Fortran compatible TNG library and examples for testing")
805 set(TNG_BUILD_EXAMPLES OFF CACHE BOOL "Build examples showing usage of the TNG API")
806 set(TNG_BUILD_COMPRESSION_TESTS OFF CACHE BOOL "Build tests of the TNG compression library")
807 set(TNG_BUILD_DOCUMENTATION OFF CACHE BOOL "Use Doxygen to create the HTML based TNG API documentation")
808 set(TNG_BUILD_TEST OFF CACHE BOOL "Build TNG testing binary.")
809 add_subdirectory(${CMAKE_SOURCE_DIR}/src/external/tng_io)
810 set(GMX_TNG_LIBRARIES tng_io)
812 mark_as_advanced(TNG_BUILD_FORTRAN)
813 mark_as_advanced(TNG_BUILD_EXAMPLES)
814 mark_as_advanced(TNG_BUILD_COMPRESSION_TESTS)
815 mark_as_advanced(TNG_BUILD_DOCUMENTATION)
816 mark_as_advanced(TNG_BUILD_TEST)
817 mark_as_advanced(TNG_EXAMPLE_FILES_DIR)
819 if (GMX_BUILD_FOR_COVERAGE)
820 # Code heavy with asserts makes conditional coverage close to useless metric,
821 # as by design most of the false branches are impossible to trigger in
822 # correctly functioning code. And the benefit of testing those that could
823 # be triggered by using an API against its specification isn't usually
825 add_definitions(-DNDEBUG -DBOOST_DISABLE_ASSERTS -DGMX_DISABLE_ASSERTS)
829 # "tests" target builds all the separate test binaries.
830 add_custom_target(tests)
831 # "run-ctest" is an internal target that actually runs the tests.
832 # This is necessary to be able to add separate targets that execute as part
833 # of 'make check', but are ensured to be executed after the actual tests.
834 add_custom_target(run-ctest
835 COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure
836 COMMENT "Running all tests"
838 add_dependencies(run-ctest tests)
839 # "check" target builds and runs all tests.
840 add_custom_target(check DEPENDS run-ctest)
843 if (NOT GMX_BUILD_MDRUN_ONLY)
844 add_subdirectory(doxygen)
845 add_subdirectory(share)
846 add_subdirectory(scripts)
848 add_subdirectory(src)
851 add_subdirectory(tests)
854 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
855 # Don't bother the user after the first configure pass.
856 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
857 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
859 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
861 #######################
863 #######################
865 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
866 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
868 ###########################
869 ADD_CUSTOM_TARGET(uninstall
870 "${CMAKE_COMMAND}" -P
871 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
872 ###########################
874 ########################################################################
876 ########################################################################
878 option(GMX_BUILD_MANUAL "Whether to try to configure to build the PDF manual" OFF)
879 mark_as_advanced(GMX_BUILD_MANUAL)
881 # Make sure we only do detection of manual-building dependencies
882 # when the user opted in for that.
883 add_subdirectory(manual)