2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2009,2010,2011,2012,2013, 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 ${CUSTOM_VERSION_STRING})
66 endif (CUSTOM_VERSION_STRING)
68 # It is a bit irritating, but this has to be set separately for now!
69 SET(CPACK_PACKAGE_VERSION_MAJOR "5")
70 SET(CPACK_PACKAGE_VERSION_MINOR "0")
71 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
73 # The numerical gromacs version. It is 40600 for 4.6.0.
74 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
76 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
77 if(CPACK_PACKAGE_VERSION_PATCH)
79 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
82 # The API version tracks the numerical Gromacs version (for now).
83 # It is potentially different from the Gromacs version in the future, if
84 # the programs/libraries diverge from the presumably more stable API.
85 # The #define GMX_API_VERSION in version.h is set to this value to
86 # provide backward compatibility of software written against the Gromacs API.
87 set(API_VERSION ${NUM_VERSION})
89 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
90 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
93 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
94 mark_as_advanced(GMX_INSTALL_PREFIX)
96 include(gmxBuildTypeReference)
98 if(NOT CMAKE_BUILD_TYPE)
99 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
100 # Set the possible values of build type for cmake-gui
101 set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
102 "MinSizeRel" "RelWithDebInfo")
103 endif(NOT CMAKE_BUILD_TYPE)
108 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
109 set(CPACK_PACKAGE_VENDOR "gromacs.org")
110 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
111 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
112 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
113 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
114 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
115 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
116 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
117 set(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/share/man/man1;share/man/man1;${CMAKE_BINARY_DIR}/share/man/man7;share/man/man7;${CMAKE_BINARY_DIR}/share/html/final;share/html")
118 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
120 #must come after all cpack settings!
123 # Set a default valgrind suppression file.
124 # This unfortunately needs to duplicate information from CTest to work as
126 set(MEMORYCHECK_SUPPRESSIONS_FILE
127 "${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp"
129 "File that contains suppressions for the memory checker")
132 set(SOURCE_IS_GIT_REPOSITORY OFF)
133 set(SOURCE_IS_SOURCE_DISTRIBUTION OFF)
134 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
135 set(SOURCE_IS_GIT_REPOSITORY ON)
137 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
138 set(SOURCE_IS_SOURCE_DISTRIBUTION ON)
141 ########################################################################
142 # Check and warn if cache generated on a different host is being reused
143 ########################################################################
145 execute_process(COMMAND hostname
146 OUTPUT_VARIABLE TMP_HOSTNAME
147 OUTPUT_STRIP_TRAILING_WHITESPACE)
148 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
150 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
151 is being reused! This could lead to inconsitencies; therefore, it is
152 recommended to regenerate the cache!")
154 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
155 "Hostname of the machine where the cache was generated.")
158 ########################################################################
159 # User input options #
160 ########################################################################
161 include(gmxOptionUtilities)
163 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
165 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
166 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
167 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
168 gmx_dependent_option(
170 "Enable MPI_IN_PLACE for MPIs that have it defined"
173 mark_as_advanced(GMX_MPI_IN_PLACE)
174 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
175 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
176 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
177 mark_as_advanced(GMX_FAHCORE)
179 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
180 mark_as_advanced(GMX_COOL_QUOTES)
181 gmx_add_cache_dependency(GMX_COOL_QUOTES BOOL "NOT GMX_FAHCORE" OFF)
183 # decide on GPU settings based on user-settings and GPU/CUDA detection
184 include(gmxManageGPU)
186 # Detect the architecture the compiler is targetting, detect
187 # acceleration possibilities on that hardware, suggest an acceleration
188 # to use if none is specified, and populate the cache option for CPU
190 include(gmxDetectTargetArchitecture)
191 gmx_detect_target_architecture()
192 include(gmxDetectAcceleration)
193 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
195 gmx_option_multichoice(
197 "Acceleration for CPU kernels and compiler optimization"
198 "${GMX_SUGGESTED_CPU_ACCELERATION}"
199 None SSE2 SSE4.1 AVX_128_FMA AVX_256 IBM_QPX Sparc64_HPC_ACE)
201 gmx_option_multichoice(
205 fftw3 mkl "fftpack[built-in]")
206 gmx_dependent_option(
208 "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack."
210 "GMX_FFT_LIBRARY STREQUAL FFTW3")
211 gmx_dependent_option(
212 GMX_DISABLE_FFTW_MEASURE
213 "Do not optimize FFTW setups (not needed with SSE)"
215 "GMX_FFT_LIBRARY STREQUAL FFTW3")
216 mark_as_advanced(GMX_BUILD_OWN_FFTW)
217 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
219 gmx_option_multichoice(
221 "QM package for QM/MM"
223 none gaussian mopac gamess orca)
225 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
226 mark_as_advanced(GMX_BROKEN_CALLOC)
227 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
228 mark_as_advanced(GMX_LOAD_PLUGINS)
230 option(GMX_GPU "Enable GPU acceleration" ON)
231 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
233 option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY})
234 mark_as_advanced(GMX_GIT_VERSION_INFO)
237 option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON)
239 option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
241 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
242 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
244 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
245 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
247 option(GMX_BUILD_FOR_COVERAGE
248 "Tune build for better code coverage metrics (e.g., disable asserts)"
250 mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
253 ######################################################################
254 # Detect OpenMP support
255 ######################################################################
256 # The OpenMP detection _must_ come before tests for other CFLAGS.
257 include(gmxManageOpenMP)
261 ######################################################################
263 # These need to be done early (before further tests).
264 #####################################################################
266 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
267 # are used with permission from CMake v2.8.9 so that GROMACS can detect
268 # invalid options with the Intel Compilers.
269 # These files should be removed from the source tree when a CMake version that
270 # includes the features in question becomes required for building GROMACS.
271 include(CheckCCompilerFlag)
272 include(CheckCXXCompilerFlag)
278 # This variable should be used for additional compiler flags which are not
279 # generated in gmxCFlags nor are acceleration or MPI related.
280 set(EXTRA_C_FLAGS "")
281 set(EXTRA_CXX_FLAGS "")
283 # Run through a number of tests for buggy compilers and other issues
284 include(gmxTestCompilerProblems)
285 gmx_test_compiler_problems()
290 add_definitions(-DGMX_DOUBLE)
291 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
293 if(GMX_SOFTWARE_INVSQRT)
294 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
295 endif(GMX_SOFTWARE_INVSQRT)
299 ########################################################################
300 # Basic system tests (standard libraries, headers, functions, types) #
301 ########################################################################
302 include(CheckIncludeFiles)
303 include(CheckIncludeFileCXX)
304 check_include_files(unistd.h HAVE_UNISTD_H)
305 check_include_files(pwd.h HAVE_PWD_H)
306 check_include_files(dirent.h HAVE_DIRENT_H)
307 check_include_files(time.h HAVE_TIME_H)
308 check_include_files(sys/time.h HAVE_SYS_TIME_H)
309 check_include_files(io.h HAVE_IO_H)
310 check_include_files(sched.h HAVE_SCHED_H)
312 check_include_files(regex.h HAVE_POSIX_REGEX)
313 check_include_file_cxx(regex HAVE_CXX11_REGEX)
314 # TODO: It could be nice to inform the user if no regex support is found,
315 # as selections won't be fully functional.
317 include(CheckFunctionExists)
318 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
319 check_function_exists(memalign HAVE_MEMALIGN)
320 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
321 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
322 check_function_exists(fsync HAVE_FSYNC)
323 check_function_exists(_fileno HAVE__FILENO)
324 check_function_exists(fileno HAVE_FILENO)
325 check_function_exists(_commit HAVE__COMMIT)
326 check_function_exists(sigaction HAVE_SIGACTION)
327 check_function_exists(sysconf HAVE_SYSCONF)
328 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
329 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
330 check_function_exists(rsqrt HAVE_RSQRT)
331 check_function_exists(rsqrtf HAVE_RSQRTF)
332 check_function_exists(sqrtf HAVE_SQRTF)
334 include(CheckLibraryExists)
335 check_library_exists(m sqrt "" HAVE_LIBM)
336 check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME)
339 include(CheckTypeSize)
341 check_type_size("int" SIZEOF_INT)
342 check_type_size("long int" SIZEOF_LONG_INT)
343 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
344 check_type_size("off_t" SIZEOF_OFF_T)
345 check_type_size("void *" SIZEOF_VOIDP)
347 include(TestBigEndian)
348 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
350 # Management of GROMACS options for specific toolchains should go
351 # here. Because the initial settings for some of the main options have
352 # already happened, but things like library detection and MPI compiler
353 # feature detection have not, the docstrings for any over-rides of
354 # GROMACS defaults or user settings will make sense. Also, any
355 # toolchain-related reasons for choosing whether to detect various
356 # things can be sorted out now, before the detection takes place.
357 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
358 include(gmxManageBlueGene)
361 ########################################################################
362 #Process MPI settings
363 ########################################################################
364 include(gmxManageMPI)
367 ########################################################################
368 #Process shared/static library settings
369 ########################################################################
370 include(gmxManageSharedLibraries)
373 ########################################################################
374 # Find external packages #
375 ########################################################################
377 # Unconditionally find the package, as it is also required for unit tests
378 find_package(LibXml2)
379 option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${LIBXML2_FOUND})
381 mark_as_advanced(GMX_XML)
382 # Don't actually do anything, since libxml2 is currently not used by libgromacs
383 #if(GMX_XML AND NOT LIBXML2_FOUND)
384 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
387 # include_directories(${LIBXML2_INCLUDE_DIR})
388 # set(PKG_XML libxml-2.0)
389 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
392 option(GMX_GSL "Add support for gsl" OFF)
397 include_directories(${GSL_INCLUDE_DIR})
403 option(GMX_X11 "Use X window system" OFF)
406 # X11 includes/libraries are only set in the ngmx subdirectory!
409 "X11 include files and/or libraries were not found. "
410 "Set GMX_X11=OFF to compile without X11 support. "
411 "gmx view will not be available.")
413 include_directories(${X11_INCLUDE_DIR})
417 set(THREAD_MPI_LIB thread_mpi)
418 # Enable core threading facilities
419 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders")
420 # Enable tMPI C++ support
423 # enable MPI functions
425 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
427 set(MPI_IN_PLACE_EXISTS 1)
428 endif(GMX_THREAD_MPI)
429 tmpi_get_source_list(THREAD_MPI_SRC)
432 # now that we have detected the dependencies, do the second configure pass
440 if(WIN32 AND NOT CYGWIN)
441 set(GMX_NATIVE_WINDOWS 1)
442 # This makes windows.h not declare min/max as macros that would break
443 # C++ code using std::min/std::max.
444 add_definitions(-DNOMINMAX)
447 # only bother with finding git and using version.h if the source is a git repo
448 if(GMX_GIT_VERSION_INFO)
449 if (NOT SOURCE_IS_GIT_REPOSITORY)
451 "Cannot generate git version information from source tree not under git. "
452 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
454 # We need at least git v1.5.3 be able to parse git's date output. If not
455 # found or the version is too small, we can't generate version information.
458 if(NOT GIT_FOUND OR GIT_VERSION_STRING VERSION_LESS "1.5.3")
460 "No compatible git version found (>= 1.5.3 required). "
461 "Won't be able to generate development version information. "
462 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
466 # Detect boost unless GMX_EXTERNAL_BOOST is explicitly OFF
467 # Used for default if GMX_EXTERNAL_BOOST is not defined (first CMake pass)
468 if(NOT DEFINED GMX_EXTERNAL_BOOST OR GMX_EXTERNAL_BOOST)
469 find_package(Boost 1.44.0)
470 if(Boost_FOUND AND Boost_VERSION VERSION_LESS "104400")
471 set(Boost_FOUND FALSE)
473 # Print the notification only on first run, when determining the default
474 if(NOT DEFINED GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
475 message("Boost >= 1.44 not found. Using minimal internal version. "
476 "This may cause trouble if you plan on compiling/linking other "
477 "software that uses Boost against Gromacs.")
480 option(GMX_EXTERNAL_BOOST "Use external Boost instead of minimal built-in version"
482 if(GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
484 "Boost >= 1.44 not found. "
485 "You can set GMX_EXTERNAL_BOOST=OFF to compile against minimal "
486 "version of Boost included with Gromacs.")
489 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ${LIBXML2_FOUND})
490 mark_as_advanced(GMX_BUILD_UNITTESTS)
491 gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF)
492 if (GMX_BUILD_UNITTESTS AND NOT LIBXML2_FOUND)
494 "Cannot build unit tests without libxml2. "
495 "Either set GMX_BUILD_UNITTESTS=OFF or tell CMake how to find libxml2.")
498 ########################################################################
499 # Generate development version info for cache
500 ########################################################################
501 # set(GEN_VERSION_INFO_INTERNAL "ON")
502 # include(gmxGenerateVersionString)
504 ########################################################################
505 # Our own GROMACS tests
506 ########################################################################
508 add_definitions( -DHAVE_CONFIG_H )
509 include_directories(${CMAKE_SOURCE_DIR}/src)
510 # Required for config.h, maybe should only be set in src/CMakeLists.txt
511 include_directories(${CMAKE_BINARY_DIR}/src)
512 # Required for gmx_header_config_gen.h to be found before installation
513 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
514 # Required for now to make old code compile
515 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
517 include(gmxTestInlineASM)
518 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
520 include(gmxSetBuildInformation)
521 gmx_set_build_information()
522 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
524 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
526 include(gmxTestFloatFormat)
527 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
528 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
529 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
531 include(gmxTestLargeFiles)
532 gmx_test_large_files(GMX_LARGEFILES)
534 include(gmxTestSignal)
535 gmx_test_sigusr1(HAVE_SIGUSR1)
537 include(gmxTestInline)
538 gmx_test_inline(INLINE_KEYWORD)
540 include(gmxTestRestrict)
541 gmx_test_restrict(RESTRICT_KEYWORD)
543 include(gmxTestPipes)
544 gmx_test_pipes(HAVE_PIPES)
546 include(gmxTestIsfinite)
547 gmx_test_isfinite(HAVE_ISFINITE)
548 gmx_test__isfinite(HAVE__ISFINITE)
549 gmx_test__finite(HAVE__FINITE)
551 include(gmxTestCXX11)
552 gmx_test_cxx11(GMX_CXX11_SUPPORTED GMX_CXX11_FLAGS)
553 include(CMakeDependentOption)
554 # nvcc does not support C++11 flags, so with GPUs we prefer to skip C++11 flags
555 # entirely to keep the compilation environment uniform.
556 cmake_dependent_option(GMX_CXX11
558 ON "GMX_CXX11_SUPPORTED AND NOT GMX_GPU" OFF)
559 mark_as_advanced(GMX_CXX11)
561 set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} ${GMX_CXX11_FLAGS}")
566 gmx_test_xdr(GMX_SYSTEM_XDR)
567 if(NOT GMX_SYSTEM_XDR)
568 set(GMX_INTERNAL_XDR 1)
569 endif(NOT GMX_SYSTEM_XDR)
571 # include avx test source, used if the AVX flags are set below
572 include(gmxTestAVXMaskload)
574 # Process nonbonded accelerated kernels settings
576 # Note that for the backward-compatible x86 SIMD architectures, the
577 # GMX_CPU_ACCELERATION determines the maximum level of the instruction
578 # set used (e.g. GMX_CPU_ACCLERATION=SSE4.1 implies
579 # SSE2). Accordingly, there are a set of CMake variables
580 # GMX_<arch>_<feature-set> that are exported to the C code to specify
581 # CPU features that should be used. This means that the logic for
582 # requiring such backward compatibility is all located here.
583 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
585 set(ACCELERATION_STATUS_MESSAGE "CPU acceleration disabled")
587 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
589 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
590 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
591 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
592 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
594 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
595 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
596 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
597 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
599 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
601 # Only test the include after we have tried to add the correct flag for SSE2 support
602 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
604 if(NOT HAVE_EMMINTRIN_H)
605 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
606 endif(NOT HAVE_EMMINTRIN_H)
608 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
609 # The user should not be able to set this orthogonally to the acceleration
611 set(ACCELERATION_STATUS_MESSAGE
612 "Enabling SSE2 Gromacs acceleration")
614 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
616 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
617 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
618 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
619 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
620 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
621 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
622 # intrinsics when SSE2 support is enabled, so we try that instead first.
623 if (GMX_NATIVE_WINDOWS)
624 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
625 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
627 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
629 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
631 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
632 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
633 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
634 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
635 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
636 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
637 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
638 # intrinsics when SSE2 support is enabled, so we try that instead.
639 if (GMX_NATIVE_WINDOWS)
640 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
642 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
644 # This must come after we have added the -msse4.1 flag on some platforms.
645 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
647 if(NOT HAVE_SMMINTRIN_H)
648 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
649 endif(NOT HAVE_SMMINTRIN_H)
651 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND CMAKE_C_COMPILER_VERSION VERSION_EQUAL "11.1")
652 message(FATAL_ERROR "You are using Intel compiler version 11.1, and that compiler is known to produce incorrect results with SSE4.1 acceleration. You need to use another compiler (e.g. icc 12 or newer) or different acceleration (probably slower simulations).")
655 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
656 # The user should not be able to set this orthogonally to the acceleration
657 set(GMX_X86_SSE4_1 1)
659 set(ACCELERATION_STATUS_MESSAGE
660 "Enabling SSE4.1 Gromacs acceleration")
662 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
664 # Set the AVX compiler flag for both these choices!
666 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
667 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
668 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
669 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
670 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
671 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance) giving the -DGMX_CPU_ACCELERATION=SSE4.1 to cmake.")
672 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
674 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
675 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
676 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
677 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
678 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
679 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance) giving the -DGMX_CPU_ACCELERATION=SSE4.1 to cmake.")
680 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
682 # Set the FMA4 flags (MSVC doesn't require any)
683 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
684 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
685 if (NOT GNU_FMA_CFLAG)
686 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
687 endif(NOT GNU_FMA_CFLAG)
688 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
689 # No big deal if we do not have xop, so no point yelling warnings about it.
690 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
691 if (NOT GNU_FMA_CXXFLAG)
692 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
693 endif (NOT GNU_FMA_CXXFLAG)
694 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
695 # No big deal if we do not have xop, so no point yelling warnings about it.
698 # Only test the header after we have tried to add the flag for AVX support
699 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
701 if(NOT HAVE_IMMINTRIN_H)
702 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
703 endif(NOT HAVE_IMMINTRIN_H)
705 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
706 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
707 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
708 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
710 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
714 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
715 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
716 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
718 # The user should not be able to set this orthogonally to the acceleration
719 set(GMX_X86_SSE4_1 1)
722 # But just enable one of the choices internally...
723 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
724 # We don't have the full compiler version string yet (BUILD_C_COMPILER),
725 # so we can't distinguish vanilla and Apple clang, but catering for AMD
726 # hackintoshes is not worth the effort.
727 if (APPLE AND (${CMAKE_C_COMPILER_ID} STREQUAL "Clang" OR
728 ${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang"))
729 message(WARNING "Due to a known compiler bug, Clang up to version 3.2 (and Apple Clang up to version 4.1) produces incorrect code with AVX_128_FMA acceleration. As we can not work around this bug on OS X, you will have to select a different compiler or CPU acceleration.")
732 if (GMX_USE_CLANG_C_FMA_BUG_WORKAROUND)
733 # we assume that we have an external assembler that supports AVX
734 message(STATUS "Clang ${CMAKE_C_COMPILER_VERSION} detected, enabling FMA bug workaround")
735 set(EXTRA_C_FLAGS "${EXTRA_C_FLAGS} -no-integrated-as")
737 if (GMX_USE_CLANG_CXX_FMA_BUG_WORKAROUND)
738 # we assume that we have an external assembler that supports AVX
739 message(STATUS "Clang ${CMAKE_CXX_COMPILER_VERSION} detected, enabling FMA bug workaround")
740 set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} -no-integrated-as")
743 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
744 set(GMX_X86_AVX_128_FMA 1)
745 set(ACCELERATION_STATUS_MESSAGE
746 "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add)")
749 # If we are not doing AVX_128, it must be AVX_256...
750 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
751 set(GMX_X86_AVX_256 1)
752 set(ACCELERATION_STATUS_MESSAGE
753 "Enabling 256-bit AVX Gromacs acceleration")
756 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
757 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
758 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
760 elseif(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
761 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
762 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c")
765 message(WARNING "IBM QPX acceleration was selected. This will work, but SIMD-accelerated kernels are only available for the Verlet cut-off scheme. The plain C kernels that are used for the group cut-off scheme kernels will be slow, so please consider using the Verlet cut-off scheme.")
766 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
768 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics. If you are compiling for BlueGene/Q with the XL compilers, use 'cmake .. -DCMAKE_TOOLCHAIN_FILE=Platform/BlueGeneQ-static-XL-C' to set up the tool chain.")
770 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SPARC64_HPC_ACE")
771 set(GMX_CPU_ACCELERATION_SPARC64_HPC_ACE 1)
773 gmx_invalid_option_value(GMX_CPU_ACCELERATION)
775 gmx_check_if_changed(ACCELERATION_CHANGED GMX_CPU_ACCELERATION)
776 if (ACCELERATION_CHANGED AND DEFINED ACCELERATION_STATUS_MESSAGE)
777 message(STATUS "${ACCELERATION_STATUS_MESSAGE}")
780 # Process QM/MM Settings
781 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
782 set(GMX_QMMM_GAUSSIAN 1)
783 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
784 set(GMX_QMMM_MOPAC 1)
785 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
786 set(GMX_QMMM_GAMESS 1)
787 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
789 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
792 gmx_invalid_option_value(GMX_QMMM_PROGRAM)
796 ##################################################
797 # Process FFT library settings
798 ##################################################
799 include(gmxManageFFTLibraries)
802 include(gmxManageLinearAlgebraLibraries)
804 # Whether GROMACS will really try to compile support for VMD plugins
805 set(GMX_USE_PLUGINS OFF)
808 if(CYGWIN OR NOT WIN32)
809 # Native Windows does not have, nor need dlopen
810 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
811 include(gmxTestdlopen)
812 gmx_test_dlopen(HAVE_DLOPEN)
815 # so, should we use plug-ins?
816 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
819 "Found the ability to use plug-ins when building shared libaries, "
820 "so will compile to use plug-ins (e.g. to read VMD-supported file "
823 if(NOT GMX_VMD_PLUGIN_PATH)
826 set(GMX_USE_PLUGINS ON)
827 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
828 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
832 endif(GMX_LOAD_PLUGINS)
833 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
835 # Link real-time library for POSIX timers. The check for clock_gettime
836 # confirms the linkability of rt.
837 if(HAVE_TIME_H AND HAVE_UNISTD_H AND HAVE_CLOCK_GETTIME)
838 list(APPEND GMX_EXTRA_LIBRARIES rt)
841 # Math and thread libraries must often come after all others when linking...
843 list(APPEND GMX_EXTRA_LIBRARIES m)
845 if (${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
846 check_library_exists(mass_simd atan2f4 "" HAVE_MASS_SIMD)
848 list(APPEND GMX_EXTRA_LIBRARIES mass_simd)
850 message(FATAL_ERROR "Could not link to the SIMD version of the IBM MASS library. Please adjust your CMAKE_PREFIX_PATH to contain it")
855 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
856 "Path to swindirect.h")
857 include_directories(${COREWRAP_INCLUDE_DIR})
860 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
861 # these are set after everything else
862 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
863 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
864 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}")
865 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
866 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
868 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
869 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
870 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
871 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
872 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}")
873 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
874 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
875 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
876 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
880 #Unset all OpenMP flags in case OpenMP was disabled either by the user
881 #or because it was only partially detected (e.g. only for C but not C++ compiler)
882 unset(OpenMP_C_FLAGS CACHE)
883 unset(OpenMP_CXX_FLAGS CACHE)
885 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
886 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
888 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
890 ########################################################################
891 # Specify install locations
892 ########################################################################
893 set(GMX_LIB_INSTALL_DIR lib CACHE STRING
894 "Library installation directory (default: lib)")
895 set(GMX_DATA_INSTALL_DIR gromacs CACHE STRING
896 "Data installation directory under share/ (default: gromacs)")
897 mark_as_advanced(GMX_LIB_INSTALL_DIR GMX_DATA_INSTALL_DIR)
899 set(LIB_INSTALL_DIR ${GMX_INSTALL_PREFIX}${GMX_LIB_INSTALL_DIR})
900 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
901 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/${GMX_DATA_INSTALL_DIR})
902 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
903 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
905 set(GMXLIB_SEARCH_DIR share/${GMX_DATA_INSTALL_DIR}/top)
906 set(GMXLIB_FALLBACK ${CMAKE_INSTALL_PREFIX}/${DATA_INSTALL_DIR}/top)
908 # Binary and library suffix options
909 include(gmxManageSuffixes)
911 ##################################################################
912 # Shared library settings
913 ##################################################################
914 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
915 set(CMAKE_SKIP_BUILD_RPATH FALSE)
916 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
917 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
918 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
920 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
921 set(CMAKE_INSTALL_NAME_DIR "@rpath")
922 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../lib")
924 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
928 #COPYING file: Only necessary for binary distributions.
929 #Simpler to always install.
930 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
932 if(GMX_EXTERNAL_BOOST)
933 include_directories(${Boost_INCLUDE_DIRS})
935 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
936 # typeid not supported for minimal internal version
937 # (would add significant amount of code)
938 add_definitions(-DBOOST_NO_TYPEID)
939 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
940 # (from share/template/)
941 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${INCL_INSTALL_DIR}/gromacs/external/boost")
942 if (NOT GMX_BUILD_MDRUN_ONLY)
943 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
944 DESTINATION ${INCL_INSTALL_DIR}/gromacs/external/boost
945 COMPONENT development)
949 if (GMX_BUILD_FOR_COVERAGE)
950 # Code heavy with asserts makes conditional coverage close to useless metric,
951 # as by design most of the false branches are impossible to trigger in
952 # correctly functioning code. And the benefit of testing those that could
953 # be triggered by using an API against its specification isn't usually
955 add_definitions(-DNDEBUG -DBOOST_DISABLE_ASSERTS -DGMX_DISABLE_ASSERTS)
958 if (NOT GMX_BUILD_MDRUN_ONLY)
959 add_subdirectory(doxygen)
960 add_subdirectory(share)
961 add_subdirectory(scripts)
963 add_subdirectory(src)
965 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
966 # Don't bother the user after the first configure pass.
967 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
968 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
970 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
972 #######################
974 #######################
976 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
977 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
979 ###########################
980 ADD_CUSTOM_TARGET(uninstall
981 "${CMAKE_COMMAND}" -P
982 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
983 ###########################
985 ########################################################################
987 ########################################################################
991 #"check" target builds and runs all tests
992 add_custom_target(check COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure)
993 add_dependencies(check tests)
994 # TODO: This would be better within tests/CMakeLists.txt
995 if (NOT GMX_BUILD_MDRUN_ONLY)
996 #gmxtests target builds all binaries required for running gmxtest
997 add_custom_target(gmxtests DEPENDS gmx links)
998 add_dependencies(check gmxtests)
999 add_subdirectory(tests)
1001 #TODO: Add warning if NOT REGRESSIONTEST_PATH OR NOT GMX_XML that regression/unit tests are not run.
1004 ########################################################################
1006 ########################################################################
1008 option(GMX_BUILD_MANUAL "Whether to try to configure to build the PDF manual" OFF)
1009 mark_as_advanced(GMX_BUILD_MANUAL)
1010 if(GMX_BUILD_MANUAL)
1011 # Make sure we only do detection of manual-building dependencies
1012 # when the user opted in for that.
1013 add_subdirectory(manual)