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 # REGRESSIONTEST_VERSION and REGRESSIONTEST_BRANCH should always be
57 set(PROJECT_VERSION "5.1-dev")
58 # If this is a released tarball, "-dev" will not be present in
59 # PROJECT_VERSION, and REGRESSIONTEST_VERSION specifies the version
60 # number of the regressiontest tarball against which the code tarball
61 # can be tested. This will be the version of the last patch release.
62 set(REGRESSIONTEST_VERSION "5.0-rc1")
63 # If this is not a released tarball, "-dev" will be present in
64 # PROJECT_VERSION, and REGRESSIONTEST_BRANCH specifies the name of the
65 # gerrit.gromacs.org branch whose HEAD can test this code, *if* this
66 # code contains all recent fixes from the corresponding code branch.
67 set(REGRESSIONTEST_BRANCH "refs/heads/master")
69 set(CUSTOM_VERSION_STRING ""
70 CACHE STRING "Custom version string (if empty, use hard-coded default)")
71 mark_as_advanced(CUSTOM_VERSION_STRING)
72 if (CUSTOM_VERSION_STRING)
73 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
75 set(LIBRARY_SOVERSION 0)
76 set(LIBRARY_VERSION ${LIBRARY_SOVERSION}.0.0)
77 # It is a bit irritating, but this has to be set separately for now!
78 SET(CPACK_PACKAGE_VERSION_MAJOR "5")
79 SET(CPACK_PACKAGE_VERSION_MINOR "1")
80 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
82 # The numerical gromacs version. It is 40600 for 4.6.0.
83 # The #define GMX_VERSION in gromacs/version.h is set to this value.
85 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
86 if(CPACK_PACKAGE_VERSION_PATCH)
88 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
91 # The API version tracks the numerical Gromacs version (for now).
92 # It is potentially different from the Gromacs version in the future, if
93 # the programs/libraries diverge from the presumably more stable API.
94 # The #define GMX_API_VERSION in version.h is set to this value to
95 # provide backward compatibility of software written against the Gromacs API.
96 set(API_VERSION ${NUM_VERSION})
98 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
99 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
102 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
103 mark_as_advanced(GMX_INSTALL_PREFIX)
105 include(gmxBuildTypeReference)
106 include(gmxBuildTypeProfile)
107 include(gmxBuildTypeThreadSanitizer)
108 include(gmxBuildTypeReleaseWithAssert)
110 if(NOT CMAKE_BUILD_TYPE)
111 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference RelWithAssert Profile." FORCE)
112 # There's no need to offer a user the choice of ThreadSanitizer
113 # Set the possible values of build type for cmake-gui
114 set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
115 "MinSizeRel" "RelWithDebInfo" "Reference" "RelWithAssert" "Profile")
117 if(CMAKE_CONFIGURATION_TYPES)
118 # Add appropriate GROMACS-specific build types for the Visual
119 # Studio generator (Debug, Release, MinSizeRel and RelWithDebInfo
120 # are already present by default).
121 list(APPEND CMAKE_CONFIGURATION_TYPES "RelWithAssert" "Reference")
122 list(REMOVE_DUPLICATES CMAKE_CONFIGURATION_TYPES)
123 set(CMAKE_CONFIGURATION_TYPES "${CMAKE_CONFIGURATION_TYPES}" CACHE STRING
124 "List of configuration types"
127 set(build_types_with_explicit_flags RELEASE DEBUG RELWITHDEBUGINFO RELWITHASSERT MINSIZEREL PROFILE)
132 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
133 set(CPACK_PACKAGE_VENDOR "gromacs.org")
134 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
135 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
136 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
137 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
138 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
139 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
140 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
141 set(CPACK_SOURCE_INSTALLED_DIRECTORIES "${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")
142 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
144 #must come after all cpack settings!
147 # Set a default valgrind suppression file.
148 # This unfortunately needs to duplicate information from CTest to work as
150 set(MEMORYCHECK_SUPPRESSIONS_FILE
151 "${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp"
153 "File that contains suppressions for the memory checker")
156 set(SOURCE_IS_GIT_REPOSITORY OFF)
157 set(SOURCE_IS_SOURCE_DISTRIBUTION OFF)
158 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
159 set(SOURCE_IS_GIT_REPOSITORY ON)
161 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
162 set(SOURCE_IS_SOURCE_DISTRIBUTION ON)
165 ########################################################################
166 # Check and warn if cache generated on a different host is being reused
167 ########################################################################
169 execute_process(COMMAND hostname
170 OUTPUT_VARIABLE TMP_HOSTNAME
171 OUTPUT_STRIP_TRAILING_WHITESPACE)
172 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
174 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
175 is being reused! This could lead to inconsitencies; therefore, it is
176 recommended to regenerate the cache!")
178 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
179 "Hostname of the machine where the cache was generated.")
182 ########################################################################
183 # User input options #
184 ########################################################################
185 include(gmxOptionUtilities)
187 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
189 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
190 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
191 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
192 gmx_dependent_option(
194 "Enable MPI_IN_PLACE for MPIs that have it defined"
197 mark_as_advanced(GMX_MPI_IN_PLACE)
198 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
199 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
200 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
201 mark_as_advanced(GMX_FAHCORE)
203 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
204 mark_as_advanced(GMX_COOL_QUOTES)
205 gmx_add_cache_dependency(GMX_COOL_QUOTES BOOL "NOT GMX_FAHCORE" OFF)
207 # decide on GPU settings based on user-settings and GPU/CUDA detection
208 include(gmxManageGPU)
210 # Detect the architecture the compiler is targetting, detect
211 # SIMD instructions possibilities on that hardware, suggest SIMD instruction set
212 # to use if none is specified, and populate the cache option for CPU
214 include(gmxDetectTargetArchitecture)
215 gmx_detect_target_architecture()
217 if(GMX_CPU_ACCELERATION)
218 # Stay compatible with old Jenkins command line options for specific SIMD acceleration
219 set(GMX_SIMD "${GMX_CPU_ACCELERATION}" CACHE STRING "SIMD instruction set level and compiler optimization" FORCE)
222 if(NOT GMX_TARGET_MIC)
223 include(gmxDetectSimd)
224 gmx_detect_simd(GMX_SUGGESTED_SIMD)
226 set(GMX_SUGGESTED_SIMD "None")
229 gmx_option_multichoice(
231 "SIMD instruction set for CPU kernels and compiler optimization"
232 "${GMX_SUGGESTED_SIMD}"
233 None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 IBM_QPX Sparc64_HPC_ACE Reference)
235 gmx_option_multichoice(
239 fftw3 mkl "fftpack[built-in]")
240 gmx_dependent_option(
242 "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack."
244 "GMX_FFT_LIBRARY STREQUAL FFTW3")
245 gmx_dependent_option(
246 GMX_DISABLE_FFTW_MEASURE
247 "Do not optimize FFTW setups (not needed with SSE)"
249 "GMX_FFT_LIBRARY STREQUAL FFTW3")
250 mark_as_advanced(GMX_BUILD_OWN_FFTW)
251 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
253 gmx_option_multichoice(
255 "QM package for QM/MM"
257 none gaussian mopac gamess orca)
259 gmx_dependent_cache_variable(GMX_SIMD_REF_FLOAT_WIDTH "Reference SIMD single precision width" STRING "4" "GMX_SIMD STREQUAL REFERENCE")
260 gmx_dependent_cache_variable(GMX_SIMD_REF_DOUBLE_WIDTH "Reference SIMD double precision width" STRING "2" "GMX_SIMD STREQUAL REFERENCE")
262 # This should be moved to a separate NBNXN cmake module when that code is cleaned up and modularized
264 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
265 mark_as_advanced(GMX_BROKEN_CALLOC)
266 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
267 mark_as_advanced(GMX_LOAD_PLUGINS)
269 option(GMX_GPU "Enable GPU acceleration" ON)
270 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
272 option(GMX_USE_TNG "Use the TNG library for trajectory I/O" ON)
274 option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY})
275 mark_as_advanced(GMX_GIT_VERSION_INFO)
278 option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON)
280 option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
282 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
283 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
285 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
286 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
288 option(GMX_BUILD_FOR_COVERAGE
289 "Tune build for better code coverage metrics (e.g., disable asserts)"
291 mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
294 ######################################################################
295 # Detect OpenMP support
296 ######################################################################
297 # The OpenMP detection _must_ come before tests for other CFLAGS.
298 include(gmxManageOpenMP)
302 ######################################################################
304 # These need to be done early (before further tests).
305 #####################################################################
307 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
308 # are used with permission from CMake v2.8.9 so that GROMACS can detect
309 # invalid options with the Intel Compilers.
310 # These files should be removed from the source tree when a CMake version that
311 # includes the features in question becomes required for building GROMACS.
312 include(CheckCCompilerFlag)
313 include(CheckCXXCompilerFlag)
319 # This variable should be used for additional compiler flags which are not
320 # generated in gmxCFlags nor are SIMD or MPI related.
321 set(EXTRA_C_FLAGS "")
322 set(EXTRA_CXX_FLAGS "")
324 # Run through a number of tests for buggy compilers and other issues
325 include(gmxTestCompilerProblems)
326 gmx_test_compiler_problems()
331 add_definitions(-DGMX_DOUBLE)
332 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
334 if(GMX_SOFTWARE_INVSQRT)
335 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
338 if(WIN32 AND NOT CYGWIN)
339 set(GMX_WSOCKLIB_PATH CACHE PATH "Path to winsock (wsock32.lib) library.")
340 mark_as_advanced(GMX_WSOCKLIB_PATH)
341 find_library(WSOCK32_LIBRARY NAMES wsock32 PATHS ${GMX_WSOCKLIB_PATH})
343 list(APPEND GMX_EXTRA_LIBRARIES ${WSOCK32_LIBRARY})
344 add_definitions(-DGMX_HAVE_WINSOCK)
346 message(STATUS "No winsock found. Cannot use interactive molecular dynamics (IMD).")
347 endif(WSOCK32_LIBRARY)
352 ########################################################################
353 # Basic system tests (standard libraries, headers, functions, types) #
354 ########################################################################
355 include(CheckIncludeFiles)
356 include(CheckIncludeFileCXX)
357 check_include_files(unistd.h HAVE_UNISTD_H)
358 check_include_files(pwd.h HAVE_PWD_H)
359 check_include_files(dirent.h HAVE_DIRENT_H)
360 check_include_files(time.h HAVE_TIME_H)
361 check_include_files(sys/time.h HAVE_SYS_TIME_H)
362 check_include_files(io.h HAVE_IO_H)
363 check_include_files(sched.h HAVE_SCHED_H)
365 check_include_files(regex.h HAVE_POSIX_REGEX)
366 check_include_file_cxx(regex HAVE_CXX11_REGEX)
367 # TODO: It could be nice to inform the user if no regex support is found,
368 # as selections won't be fully functional.
370 include(CheckFunctionExists)
371 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
372 check_function_exists(memalign HAVE_MEMALIGN)
373 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
374 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
375 check_function_exists(fsync HAVE_FSYNC)
376 check_function_exists(_fileno HAVE__FILENO)
377 check_function_exists(fileno HAVE_FILENO)
378 check_function_exists(_commit HAVE__COMMIT)
379 check_function_exists(sigaction HAVE_SIGACTION)
380 check_function_exists(sysconf HAVE_SYSCONF)
381 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
382 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
383 check_function_exists(rsqrt HAVE_RSQRT)
384 check_function_exists(rsqrtf HAVE_RSQRTF)
385 check_function_exists(sqrtf HAVE_SQRTF)
387 include(CheckLibraryExists)
388 check_library_exists(m sqrt "" HAVE_LIBM)
389 check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME)
391 include(TestBigEndian)
392 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
394 # Management of GROMACS options for specific toolchains should go
395 # here. Because the initial settings for some of the main options have
396 # already happened, but things like library detection and MPI compiler
397 # feature detection have not, the docstrings for any over-rides of
398 # GROMACS defaults or user settings will make sense. Also, any
399 # toolchain-related reasons for choosing whether to detect various
400 # things can be sorted out now, before the detection takes place.
401 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
402 include(gmxManageBlueGene)
405 ########################################################################
406 #Process MPI settings
407 ########################################################################
408 include(gmxManageMPI)
411 ########################################################################
412 #Process shared/static library settings
413 ########################################################################
414 include(gmxManageSharedLibraries)
417 ########################################################################
418 # Find external packages #
419 ########################################################################
421 # Unconditionally find the package, as it is also required for unit
422 # tests. This exports LIBXML2_FOUND, which we should not use because
423 # it does not tell us that linking will succeed. Instead, we test that
425 find_package(LibXml2)
426 include(gmxTestLibXml2)
427 gmx_test_libxml2(HAVE_LIBXML2)
428 option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${HAVE_LIBXML2})
430 mark_as_advanced(GMX_XML)
431 # Don't actually do anything, since libxml2 is currently not used by libgromacs
432 #if(GMX_XML AND NOT HAVE_LIBXML2)
433 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
436 # include_directories(${LIBXML2_INCLUDE_DIR})
437 # set(PKG_XML libxml-2.0)
438 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
441 option(GMX_EXTRAE "Add support for tracing using EXTRAE" OFF)
442 mark_as_advanced(GMX_EXTRAE)
447 include_directories(${EXTRAE_INCLUDE_DIR})
450 message(FATAL_ERROR "EXTRAE library was not found. Please add the correct path to CMAKE_PREFIX_PATH")
454 option(GMX_X11 "Use X window system" OFF)
457 # X11 includes/libraries are only set in the ngmx subdirectory!
460 "X11 include files and/or libraries were not found. "
461 "Set GMX_X11=OFF to compile without X11 support. "
462 "gmx view will not be available.")
464 include_directories(${X11_INCLUDE_DIR})
468 # Enable core threading facilities
469 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include")
470 # Enable tMPI C++ support
473 # enable MPI functions
476 set(MPI_IN_PLACE_EXISTS 1)
478 # If atomics are manually disabled a define is needed because atomics.h doesn't depend on config.h
479 if (TMPI_ATOMICS_DISABLED)
480 add_definitions(-DTMPI_ATOMICS_DISABLED)
484 # now that we have detected the dependencies, do the second configure pass
492 if(WIN32 AND NOT CYGWIN)
493 set(GMX_NATIVE_WINDOWS 1)
494 # This makes windows.h not declare min/max as macros that would break
495 # C++ code using std::min/std::max.
496 add_definitions(-DNOMINMAX)
499 # only bother with finding git and using version.h if the source is a git repo
500 if(GMX_GIT_VERSION_INFO)
501 if (NOT SOURCE_IS_GIT_REPOSITORY)
503 "Cannot generate git version information from source tree not under git. "
504 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
506 # We need at least git v1.5.3 be able to parse git's date output. If not
507 # found or the version is too small, we can't generate version information.
510 if(NOT GIT_FOUND OR GIT_VERSION_STRING VERSION_LESS "1.5.3")
512 "No compatible git version found (>= 1.5.3 required). "
513 "Won't be able to generate development version information. "
514 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
518 # Detect boost unless GMX_EXTERNAL_BOOST is explicitly OFF
519 # Used for default if GMX_EXTERNAL_BOOST is not defined (first CMake pass)
520 if(NOT DEFINED GMX_EXTERNAL_BOOST OR GMX_EXTERNAL_BOOST)
521 find_package(Boost 1.44.0)
522 if(Boost_FOUND AND Boost_VERSION VERSION_LESS "104400")
523 set(Boost_FOUND FALSE)
525 # Print the notification only on first run, when determining the default
526 if(NOT DEFINED GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
527 message("Boost >= 1.44 not found. Using minimal internal version. "
528 "This may cause trouble if you plan on compiling/linking other "
529 "software that uses Boost against Gromacs.")
532 option(GMX_EXTERNAL_BOOST "Use external Boost instead of minimal built-in version"
534 if(GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
536 "Boost >= 1.44 not found. "
537 "You can set GMX_EXTERNAL_BOOST=OFF to compile against minimal "
538 "version of Boost included with Gromacs.")
541 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ${HAVE_LIBXML2})
542 mark_as_advanced(GMX_BUILD_UNITTESTS)
543 gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF)
544 if (GMX_BUILD_UNITTESTS AND NOT HAVE_LIBXML2)
546 "Cannot build unit tests without libxml2. "
547 "Either set GMX_BUILD_UNITTESTS=OFF or tell CMake how to find a working version of libxml2.")
550 ########################################################################
551 # Generate development version info for cache
552 ########################################################################
553 # set(GEN_VERSION_INFO_INTERNAL "ON")
554 # include(gmxGenerateVersionString)
556 ########################################################################
557 # Our own GROMACS tests
558 ########################################################################
560 add_definitions( -DHAVE_CONFIG_H )
561 include_directories(${CMAKE_SOURCE_DIR}/src)
562 include_directories(${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include)
563 # Required for config.h, maybe should only be set in src/CMakeLists.txt
564 include_directories(${CMAKE_BINARY_DIR}/src)
565 # Required for gmx_header_config_gen.h to be found before installation
566 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
567 # Required for now to make old code compile
568 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
570 include(gmxTestInlineASM)
571 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
573 include(gmxSetBuildInformation)
574 gmx_set_build_information()
576 # - the build system's CPU supports it
577 # - the acceleration is set to AVX as all AVX-capable CPUs support AVX (which
578 # at this point means that the user set it).
579 # Note: it's better to not use the later set value of GMX_SIMD because
580 # it reflects the system's capability of both compiling and running AVX code.
581 # TODO: After merge with 5.0 one could implement a cache variable dependency
582 # such that GMX_USE_RDTSCP can change if GMX_CPU_ACCELERATION is changed to AVX
583 # after the first cmake pass.
584 if (BUILD_CPU_FEATURES MATCHES "rdtscp" OR GMX_SIMD MATCHES "AVX")
585 set(GMX_USE_RDTSCP_DEFAULT_VALUE ON)
587 set(GMX_USE_RDTSCP_DEFAULT_VALUE OFF)
589 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)" ${GMX_USE_RDTSCP_DEFAULT_VALUE})
590 mark_as_advanced(GMX_USE_RDTSCP)
595 include(gmxTestFloatFormat)
596 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
597 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
598 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
600 include(gmxTestLargeFiles)
601 gmx_test_large_files(GMX_LARGEFILES)
603 include(gmxTestSignal)
604 gmx_test_sigusr1(HAVE_SIGUSR1)
606 include(gmxTestPipes)
607 gmx_test_pipes(HAVE_PIPES)
609 include(gmxTestIsfinite)
610 gmx_test_isfinite(HAVE_ISFINITE)
611 gmx_test__isfinite(HAVE__ISFINITE)
612 gmx_test__finite(HAVE__FINITE)
614 include(gmxTestCXX11)
615 gmx_test_cxx11(GMX_CXX11_SUPPORTED GMX_CXX11_FLAGS)
616 include(CMakeDependentOption)
617 # nvcc does not support C++11 flags, so with GPUs we prefer to skip C++11 flags
618 # entirely to keep the compilation environment uniform.
619 cmake_dependent_option(GMX_CXX11
621 ON "GMX_CXX11_SUPPORTED AND NOT GMX_GPU" OFF)
622 mark_as_advanced(GMX_CXX11)
624 set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} ${GMX_CXX11_FLAGS}")
629 gmx_test_xdr(GMX_SYSTEM_XDR)
630 if(NOT GMX_SYSTEM_XDR)
631 set(GMX_INTERNAL_XDR 1)
635 ##################################################
636 # Process SIMD instruction settings
637 ##################################################
638 # This checks what flags to add in order to
639 # support the SIMD instructions we need, and sets
640 # correct defines for the SIMD instructions supported.
645 # Process QM/MM Settings
646 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
647 set(GMX_QMMM_GAUSSIAN 1)
648 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
649 set(GMX_QMMM_MOPAC 1)
650 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
651 set(GMX_QMMM_GAMESS 1)
652 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
654 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
657 gmx_invalid_option_value(GMX_QMMM_PROGRAM)
661 ##################################################
662 # Process FFT library settings
663 ##################################################
664 include(gmxManageFFTLibraries)
667 include(gmxManageLinearAlgebraLibraries)
669 # Whether GROMACS will really try to compile support for VMD plugins
670 set(GMX_USE_PLUGINS OFF)
673 if(CYGWIN OR NOT WIN32)
674 # Native Windows does not have, nor need dlopen
675 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
676 include(gmxTestdlopen)
677 gmx_test_dlopen(HAVE_DLOPEN)
680 # so, should we use plug-ins?
681 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
684 "Found the ability to use plug-ins when building shared libaries, "
685 "so will compile to use plug-ins (e.g. to read VMD-supported file "
688 if(NOT GMX_VMD_PLUGIN_PATH)
691 set(GMX_USE_PLUGINS ON)
692 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
693 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
698 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
700 # Link real-time library for POSIX timers. The check for clock_gettime
701 # confirms the linkability of rt.
702 if(HAVE_TIME_H AND HAVE_UNISTD_H AND HAVE_CLOCK_GETTIME)
703 list(APPEND GMX_EXTRA_LIBRARIES rt)
706 # Math and thread libraries must often come after all others when linking...
708 list(APPEND GMX_EXTRA_LIBRARIES m)
711 option(GMX_NACL "Configure for Native Client builds" OFF)
713 list(APPEND GMX_EXTRA_LIBRARIES nosys)
714 set(GMX_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -lnosys")
718 mark_as_advanced(GMX_NACL)
721 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
722 "Path to swindirect.h")
723 include_directories(${COREWRAP_INCLUDE_DIR})
726 option(GMX_BUILD_HELP "Build man pages, HTML help, and completions automatically (requires that compiled binaries can be executed on the build host)" OFF)
727 mark_as_advanced(GMX_BUILD_HELP)
728 if (GMX_BUILD_HELP AND SOURCE_IS_SOURCE_DISTRIBUTION AND
729 "${CMAKE_CURRENT_SOURCE_DIR}" STREQUAL "${CMAKE_CURRENT_BINARY_DIR}")
732 "Rebuilding HTML and man pages is not supported for in-source "
733 "builds from a source distribution. "
734 "Set GMX_BUILD_HELP=OFF or do an out-of-source build to proceed.")
737 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
738 # these are set after everything else
739 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
740 set(CMAKE_C_FLAGS "${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
741 set(CMAKE_CXX_FLAGS "${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}")
742 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
743 set(CMAKE_SHARED_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
745 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
746 message("CMAKE_C_FLAGS: ${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
747 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
748 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
749 message("CMAKE_CXX_FLAGS: ${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}")
750 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
751 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
752 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
753 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
757 #Unset all OpenMP flags in case OpenMP was disabled either by the user
758 #or because it was only partially detected (e.g. only for C but not C++ compiler)
759 unset(OpenMP_C_FLAGS CACHE)
760 unset(OpenMP_CXX_FLAGS CACHE)
762 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
763 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
765 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
767 ########################################################################
768 # Specify install locations
769 ########################################################################
770 set(GMX_LIB_INSTALL_DIR lib CACHE STRING
771 "Library installation directory (default: lib)")
772 set(GMX_DATA_INSTALL_DIR gromacs CACHE STRING
773 "Data installation directory under share/ (default: gromacs)")
774 mark_as_advanced(GMX_LIB_INSTALL_DIR GMX_DATA_INSTALL_DIR)
776 set(LIB_INSTALL_DIR ${GMX_INSTALL_PREFIX}${GMX_LIB_INSTALL_DIR})
777 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
778 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/${GMX_DATA_INSTALL_DIR})
779 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
780 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
782 set(GMXLIB_SEARCH_DIR share/${GMX_DATA_INSTALL_DIR}/top)
783 set(GMXLIB_FALLBACK ${CMAKE_INSTALL_PREFIX}/${DATA_INSTALL_DIR}/top)
785 # Binary and library suffix options
786 include(gmxManageSuffixes)
788 ##################################################################
789 # Shared library settings
790 ##################################################################
791 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
792 if(GMX_LIB_INSTALL_DIR STREQUAL "lib")
793 set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
795 set(CMAKE_INSTALL_RPATH "\$ORIGIN/../${GMX_LIB_INSTALL_DIR}")
796 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
798 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
799 set(CMAKE_INSTALL_NAME_DIR "@rpath")
800 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../${GMX_LIB_INSTALL_DIR}")
802 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
806 #COPYING file: Only necessary for binary distributions.
807 #Simpler to always install.
808 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
810 if(GMX_EXTERNAL_BOOST)
811 include_directories(${Boost_INCLUDE_DIRS})
812 set(PKG_CFLAGS "${PKG_CFLAGS} -I${Boost_INCLUDE_DIRS}")
814 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
815 # typeid not supported for minimal internal version
816 # (would add significant amount of code)
817 add_definitions(-DBOOST_NO_TYPEID)
818 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
819 # (from share/template/)
820 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${CMAKE_INSTALL_PREFIX}/${INCL_INSTALL_DIR}/gromacs/external/boost")
821 if (NOT GMX_BUILD_MDRUN_ONLY)
822 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
823 DESTINATION ${INCL_INSTALL_DIR}/gromacs/external/boost
824 COMPONENT development)
829 find_package(ZLIB QUIET)
831 gmx_test_zlib(HAVE_ZLIB)
832 set(TNG_BUILD_WITH_ZLIB ${HAVE_ZLIB} CACHE BOOL "Build TNG with zlib compression")
833 set(TNG_BUILD_FORTRAN OFF CACHE BOOL "Build Fortran compatible TNG library and examples for testing")
834 set(TNG_BUILD_EXAMPLES OFF CACHE BOOL "Build examples showing usage of the TNG API")
835 set(TNG_BUILD_COMPRESSION_TESTS OFF CACHE BOOL "Build tests of the TNG compression library")
836 set(TNG_BUILD_DOCUMENTATION OFF CACHE BOOL "Use Doxygen to create the HTML based TNG API documentation")
837 set(TNG_BUILD_TEST OFF CACHE BOOL "Build TNG testing binary.")
838 add_subdirectory(${CMAKE_SOURCE_DIR}/src/external/tng_io)
839 set(GMX_TNG_LIBRARIES tng_io)
841 mark_as_advanced(TNG_BUILD_FORTRAN)
842 mark_as_advanced(TNG_BUILD_EXAMPLES)
843 mark_as_advanced(TNG_BUILD_COMPRESSION_TESTS)
844 mark_as_advanced(TNG_BUILD_DOCUMENTATION)
845 mark_as_advanced(TNG_BUILD_TEST)
846 mark_as_advanced(TNG_EXAMPLE_FILES_DIR)
848 if (GMX_BUILD_FOR_COVERAGE)
849 # Code heavy with asserts makes conditional coverage close to useless metric,
850 # as by design most of the false branches are impossible to trigger in
851 # correctly functioning code. And the benefit of testing those that could
852 # be triggered by using an API against its specification isn't usually
854 add_definitions(-DNDEBUG -DBOOST_DISABLE_ASSERTS -DGMX_DISABLE_ASSERTS)
858 # "tests" target builds all the separate test binaries.
859 add_custom_target(tests)
860 # "run-ctest" is an internal target that actually runs the tests.
861 # This is necessary to be able to add separate targets that execute as part
862 # of 'make check', but are ensured to be executed after the actual tests.
863 add_custom_target(run-ctest
864 COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure
865 COMMENT "Running all tests"
867 add_dependencies(run-ctest tests)
868 # "check" target builds and runs all tests.
869 add_custom_target(check DEPENDS run-ctest)
872 if (NOT GMX_BUILD_MDRUN_ONLY)
873 add_subdirectory(doxygen)
874 add_subdirectory(share)
875 add_subdirectory(scripts)
877 add_subdirectory(src)
880 add_subdirectory(tests)
883 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
884 # Don't bother the user after the first configure pass.
885 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
886 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
888 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
890 #######################
892 #######################
894 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
895 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
897 ###########################
898 ADD_CUSTOM_TARGET(uninstall
899 "${CMAKE_COMMAND}" -P
900 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
901 ###########################
903 ########################################################################
905 ########################################################################
907 option(GMX_BUILD_MANUAL "Whether to try to configure to build the PDF manual" OFF)
908 mark_as_advanced(GMX_BUILD_MANUAL)
910 # Make sure we only do detection of manual-building dependencies
911 # when the user opted in for that.
912 add_subdirectory(manual)