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)
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)
99 if(NOT CMAKE_BUILD_TYPE)
100 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
101 # Set the possible values of build type for cmake-gui
102 set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
103 "MinSizeRel" "RelWithDebInfo")
104 endif(NOT CMAKE_BUILD_TYPE)
109 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
110 set(CPACK_PACKAGE_VENDOR "gromacs.org")
111 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
112 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
113 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
114 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
115 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
116 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
117 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
118 set(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/share/man/man1;share/man/man1;${CMAKE_BINARY_DIR}/share/man/man7;share/man/man7;${CMAKE_BINARY_DIR}/share/html/final;share/html")
119 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
121 #must come after all cpack settings!
124 # Set a default valgrind suppression file.
125 # This unfortunately needs to duplicate information from CTest to work as
127 set(MEMORYCHECK_SUPPRESSIONS_FILE
128 "${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp"
130 "File that contains suppressions for the memory checker")
133 set(SOURCE_IS_GIT_REPOSITORY OFF)
134 set(SOURCE_IS_SOURCE_DISTRIBUTION OFF)
135 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
136 set(SOURCE_IS_GIT_REPOSITORY ON)
138 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
139 set(SOURCE_IS_SOURCE_DISTRIBUTION ON)
142 ########################################################################
143 # Check and warn if cache generated on a different host is being reused
144 ########################################################################
146 execute_process(COMMAND hostname
147 OUTPUT_VARIABLE TMP_HOSTNAME
148 OUTPUT_STRIP_TRAILING_WHITESPACE)
149 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
151 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
152 is being reused! This could lead to inconsitencies; therefore, it is
153 recommended to regenerate the cache!")
155 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
156 "Hostname of the machine where the cache was generated.")
159 ########################################################################
160 # User input options #
161 ########################################################################
162 include(gmxOptionUtilities)
164 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
166 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
167 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
168 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
169 gmx_dependent_option(
171 "Enable MPI_IN_PLACE for MPIs that have it defined"
174 mark_as_advanced(GMX_MPI_IN_PLACE)
175 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
176 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
177 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
178 mark_as_advanced(GMX_FAHCORE)
180 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
181 mark_as_advanced(GMX_COOL_QUOTES)
182 gmx_add_cache_dependency(GMX_COOL_QUOTES BOOL "NOT GMX_FAHCORE" OFF)
184 # decide on GPU settings based on user-settings and GPU/CUDA detection
185 include(gmxManageGPU)
187 # Detect the architecture the compiler is targetting, detect
188 # acceleration possibilities on that hardware, suggest an acceleration
189 # to use if none is specified, and populate the cache option for CPU
191 include(gmxDetectTargetArchitecture)
192 gmx_detect_target_architecture()
193 include(gmxDetectAcceleration)
194 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
196 gmx_option_multichoice(
198 "Acceleration for CPU kernels and compiler optimization"
199 "${GMX_SUGGESTED_CPU_ACCELERATION}"
200 None SSE2 SSE4.1 AVX_128_FMA AVX_256 IBM_QPX Sparc64_HPC_ACE)
202 gmx_option_multichoice(
206 fftw3 mkl "fftpack[built-in]")
207 gmx_dependent_option(
209 "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack."
211 "GMX_FFT_LIBRARY STREQUAL FFTW3")
212 gmx_dependent_option(
213 GMX_DISABLE_FFTW_MEASURE
214 "Do not optimize FFTW setups (not needed with SSE)"
216 "GMX_FFT_LIBRARY STREQUAL FFTW3")
217 mark_as_advanced(GMX_BUILD_OWN_FFTW)
218 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
220 gmx_option_multichoice(
222 "QM package for QM/MM"
224 none gaussian mopac gamess orca)
226 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
227 mark_as_advanced(GMX_BROKEN_CALLOC)
228 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
229 mark_as_advanced(GMX_LOAD_PLUGINS)
231 option(GMX_GPU "Enable GPU acceleration" ON)
232 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
234 option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY})
235 mark_as_advanced(GMX_GIT_VERSION_INFO)
238 option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON)
240 option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
242 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
243 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
245 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
246 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
248 option(GMX_BUILD_FOR_COVERAGE
249 "Tune build for better code coverage metrics (e.g., disable asserts)"
251 mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
254 ######################################################################
255 # Detect OpenMP support
256 ######################################################################
257 # The OpenMP detection _must_ come before tests for other CFLAGS.
258 include(gmxManageOpenMP)
262 ######################################################################
264 # These need to be done early (before further tests).
265 #####################################################################
267 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
268 # are used with permission from CMake v2.8.9 so that GROMACS can detect
269 # invalid options with the Intel Compilers.
270 # These files should be removed from the source tree when a CMake version that
271 # includes the features in question becomes required for building GROMACS.
272 include(CheckCCompilerFlag)
273 include(CheckCXXCompilerFlag)
279 # This variable should be used for additional compiler flags which are not
280 # generated in gmxCFlags nor are acceleration or MPI related.
281 set(EXTRA_C_FLAGS "")
282 set(EXTRA_CXX_FLAGS "")
284 # Run through a number of tests for buggy compilers and other issues
285 include(gmxTestCompilerProblems)
286 gmx_test_compiler_problems()
291 add_definitions(-DGMX_DOUBLE)
292 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
294 if(GMX_SOFTWARE_INVSQRT)
295 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
296 endif(GMX_SOFTWARE_INVSQRT)
300 ########################################################################
301 # Basic system tests (standard libraries, headers, functions, types) #
302 ########################################################################
303 include(CheckIncludeFiles)
304 include(CheckIncludeFileCXX)
305 check_include_files(unistd.h HAVE_UNISTD_H)
306 check_include_files(pwd.h HAVE_PWD_H)
307 check_include_files(dirent.h HAVE_DIRENT_H)
308 check_include_files(time.h HAVE_TIME_H)
309 check_include_files(sys/time.h HAVE_SYS_TIME_H)
310 check_include_files(io.h HAVE_IO_H)
311 check_include_files(sched.h HAVE_SCHED_H)
313 check_include_files(regex.h HAVE_POSIX_REGEX)
314 check_include_file_cxx(regex HAVE_CXX11_REGEX)
315 # TODO: It could be nice to inform the user if no regex support is found,
316 # as selections won't be fully functional.
318 include(CheckFunctionExists)
319 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
320 check_function_exists(memalign HAVE_MEMALIGN)
321 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
322 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
323 check_function_exists(fsync HAVE_FSYNC)
324 check_function_exists(_fileno HAVE__FILENO)
325 check_function_exists(fileno HAVE_FILENO)
326 check_function_exists(_commit HAVE__COMMIT)
327 check_function_exists(sigaction HAVE_SIGACTION)
328 check_function_exists(sysconf HAVE_SYSCONF)
329 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
330 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
331 check_function_exists(rsqrt HAVE_RSQRT)
332 check_function_exists(rsqrtf HAVE_RSQRTF)
333 check_function_exists(sqrtf HAVE_SQRTF)
335 include(CheckLibraryExists)
336 check_library_exists(m sqrt "" HAVE_LIBM)
337 check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME)
340 include(CheckTypeSize)
342 check_type_size("int" SIZEOF_INT)
343 check_type_size("long int" SIZEOF_LONG_INT)
344 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
345 check_type_size("off_t" SIZEOF_OFF_T)
346 check_type_size("void *" SIZEOF_VOIDP)
348 include(TestBigEndian)
349 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
351 # Management of GROMACS options for specific toolchains should go
352 # here. Because the initial settings for some of the main options have
353 # already happened, but things like library detection and MPI compiler
354 # feature detection have not, the docstrings for any over-rides of
355 # GROMACS defaults or user settings will make sense. Also, any
356 # toolchain-related reasons for choosing whether to detect various
357 # things can be sorted out now, before the detection takes place.
358 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
359 include(gmxManageBlueGene)
362 ########################################################################
363 #Process MPI settings
364 ########################################################################
365 include(gmxManageMPI)
368 ########################################################################
369 #Process shared/static library settings
370 ########################################################################
371 include(gmxManageSharedLibraries)
374 ########################################################################
375 # Find external packages #
376 ########################################################################
378 # Unconditionally find the package, as it is also required for unit tests
379 find_package(LibXml2)
380 option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${LIBXML2_FOUND})
382 mark_as_advanced(GMX_XML)
383 # Don't actually do anything, since libxml2 is currently not used by libgromacs
384 #if(GMX_XML AND NOT LIBXML2_FOUND)
385 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
388 # include_directories(${LIBXML2_INCLUDE_DIR})
389 # set(PKG_XML libxml-2.0)
390 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
393 option(GMX_GSL "Add support for gsl" OFF)
398 include_directories(${GSL_INCLUDE_DIR})
404 option(GMX_X11 "Use X window system" OFF)
407 # X11 includes/libraries are only set in the ngmx subdirectory!
410 "X11 include files and/or libraries were not found. "
411 "Set GMX_X11=OFF to compile without X11 support. "
412 "gmx view will not be available.")
414 include_directories(${X11_INCLUDE_DIR})
418 set(THREAD_MPI_LIB thread_mpi)
419 # Enable core threading facilities
420 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders")
421 # Enable tMPI C++ support
424 # enable MPI functions
426 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
428 set(MPI_IN_PLACE_EXISTS 1)
429 endif(GMX_THREAD_MPI)
430 tmpi_get_source_list(THREAD_MPI_SRC)
433 # now that we have detected the dependencies, do the second configure pass
441 if(WIN32 AND NOT CYGWIN)
442 set(GMX_NATIVE_WINDOWS 1)
443 # This makes windows.h not declare min/max as macros that would break
444 # C++ code using std::min/std::max.
445 add_definitions(-DNOMINMAX)
448 # only bother with finding git and using version.h if the source is a git repo
449 if(GMX_GIT_VERSION_INFO)
450 if (NOT SOURCE_IS_GIT_REPOSITORY)
452 "Cannot generate git version information from source tree not under git. "
453 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
455 # We need at least git v1.5.3 be able to parse git's date output. If not
456 # found or the version is too small, we can't generate version information.
459 if(NOT GIT_FOUND OR GIT_VERSION_STRING VERSION_LESS "1.5.3")
461 "No compatible git version found (>= 1.5.3 required). "
462 "Won't be able to generate development version information. "
463 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
467 # Detect boost unless GMX_EXTERNAL_BOOST is explicitly OFF
468 # Used for default if GMX_EXTERNAL_BOOST is not defined (first CMake pass)
469 if(NOT DEFINED GMX_EXTERNAL_BOOST OR GMX_EXTERNAL_BOOST)
470 find_package(Boost 1.44.0)
471 if(Boost_FOUND AND Boost_VERSION VERSION_LESS "104400")
472 set(Boost_FOUND FALSE)
474 # Print the notification only on first run, when determining the default
475 if(NOT DEFINED GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
476 message("Boost >= 1.44 not found. Using minimal internal version. "
477 "This may cause trouble if you plan on compiling/linking other "
478 "software that uses Boost against Gromacs.")
481 option(GMX_EXTERNAL_BOOST "Use external Boost instead of minimal built-in version"
483 if(GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
485 "Boost >= 1.44 not found. "
486 "You can set GMX_EXTERNAL_BOOST=OFF to compile against minimal "
487 "version of Boost included with Gromacs.")
490 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ${LIBXML2_FOUND})
491 mark_as_advanced(GMX_BUILD_UNITTESTS)
492 gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF)
493 if (GMX_BUILD_UNITTESTS AND NOT LIBXML2_FOUND)
495 "Cannot build unit tests without libxml2. "
496 "Either set GMX_BUILD_UNITTESTS=OFF or tell CMake how to find libxml2.")
499 ########################################################################
500 # Generate development version info for cache
501 ########################################################################
502 # set(GEN_VERSION_INFO_INTERNAL "ON")
503 # include(gmxGenerateVersionString)
505 ########################################################################
506 # Our own GROMACS tests
507 ########################################################################
509 add_definitions( -DHAVE_CONFIG_H )
510 include_directories(${CMAKE_SOURCE_DIR}/src)
511 # Required for config.h, maybe should only be set in src/CMakeLists.txt
512 include_directories(${CMAKE_BINARY_DIR}/src)
513 # Required for gmx_header_config_gen.h to be found before installation
514 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
515 # Required for now to make old code compile
516 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
518 include(gmxTestInlineASM)
519 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
521 include(gmxSetBuildInformation)
522 gmx_set_build_information()
523 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
525 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
527 include(gmxTestFloatFormat)
528 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
529 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
530 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
532 include(gmxTestLargeFiles)
533 gmx_test_large_files(GMX_LARGEFILES)
535 include(gmxTestSignal)
536 gmx_test_sigusr1(HAVE_SIGUSR1)
538 include(gmxTestInline)
539 gmx_test_inline(INLINE_KEYWORD)
541 include(gmxTestRestrict)
542 gmx_test_restrict(RESTRICT_KEYWORD)
544 include(gmxTestPipes)
545 gmx_test_pipes(HAVE_PIPES)
547 include(gmxTestIsfinite)
548 gmx_test_isfinite(HAVE_ISFINITE)
549 gmx_test__isfinite(HAVE__ISFINITE)
550 gmx_test__finite(HAVE__FINITE)
552 include(gmxTestCXX11)
553 gmx_test_cxx11(GMX_CXX11_SUPPORTED GMX_CXX11_FLAGS)
554 include(CMakeDependentOption)
555 # nvcc does not support C++11 flags, so with GPUs we prefer to skip C++11 flags
556 # entirely to keep the compilation environment uniform.
557 cmake_dependent_option(GMX_CXX11
559 ON "GMX_CXX11_SUPPORTED AND NOT GMX_GPU" OFF)
560 mark_as_advanced(GMX_CXX11)
562 set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} ${GMX_CXX11_FLAGS}")
567 gmx_test_xdr(GMX_SYSTEM_XDR)
568 if(NOT GMX_SYSTEM_XDR)
569 set(GMX_INTERNAL_XDR 1)
570 endif(NOT GMX_SYSTEM_XDR)
572 # include avx test source, used if the AVX flags are set below
573 include(gmxTestAVXMaskload)
575 # Process nonbonded accelerated kernels settings
577 # Note that for the backward-compatible x86 SIMD architectures, the
578 # GMX_CPU_ACCELERATION determines the maximum level of the instruction
579 # set used (e.g. GMX_CPU_ACCLERATION=SSE4.1 implies
580 # SSE2). Accordingly, there are a set of CMake variables
581 # GMX_<arch>_<feature-set> that are exported to the C code to specify
582 # CPU features that should be used. This means that the logic for
583 # requiring such backward compatibility is all located here.
584 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
586 set(ACCELERATION_STATUS_MESSAGE "CPU acceleration disabled")
588 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
590 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
591 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
592 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
593 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
595 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
596 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
597 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
598 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
600 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
602 # Only test the include after we have tried to add the correct flag for SSE2 support
603 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
605 if(NOT HAVE_EMMINTRIN_H)
606 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
607 endif(NOT HAVE_EMMINTRIN_H)
609 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
610 # The user should not be able to set this orthogonally to the acceleration
612 set(ACCELERATION_STATUS_MESSAGE
613 "Enabling SSE2 Gromacs acceleration")
615 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
617 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
618 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
619 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
620 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
621 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
622 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
623 # intrinsics when SSE2 support is enabled, so we try that instead first.
624 if (GMX_NATIVE_WINDOWS)
625 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
626 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
628 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
630 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
632 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
633 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
634 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
635 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
636 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
637 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
638 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
639 # intrinsics when SSE2 support is enabled, so we try that instead.
640 if (GMX_NATIVE_WINDOWS)
641 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
643 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
645 # This must come after we have added the -msse4.1 flag on some platforms.
646 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
648 if(NOT HAVE_SMMINTRIN_H)
649 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
650 endif(NOT HAVE_SMMINTRIN_H)
652 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND CMAKE_C_COMPILER_VERSION VERSION_EQUAL "11.1")
653 message(FATAL_ERROR "You are using Intel compiler version 11.1, and that compiler is known to produce incorrect results with SSE4.1 acceleration. You need to use another compiler (e.g. icc 12 or newer) or different acceleration (probably slower simulations).")
656 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
657 # The user should not be able to set this orthogonally to the acceleration
658 set(GMX_X86_SSE4_1 1)
660 set(ACCELERATION_STATUS_MESSAGE
661 "Enabling SSE4.1 Gromacs acceleration")
663 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
665 # Set the AVX compiler flag for both these choices!
667 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
668 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
669 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
670 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
671 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
672 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance) giving the -DGMX_CPU_ACCELERATION=SSE4.1 to cmake.")
673 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
675 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
676 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
677 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
678 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
679 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
680 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance) giving the -DGMX_CPU_ACCELERATION=SSE4.1 to cmake.")
681 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
683 # Set the FMA4 flags (MSVC doesn't require any)
684 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
685 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
686 if (NOT GNU_FMA_CFLAG)
687 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
688 endif(NOT GNU_FMA_CFLAG)
689 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
690 # No big deal if we do not have xop, so no point yelling warnings about it.
691 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
692 if (NOT GNU_FMA_CXXFLAG)
693 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
694 endif (NOT GNU_FMA_CXXFLAG)
695 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
696 # No big deal if we do not have xop, so no point yelling warnings about it.
699 # Only test the header after we have tried to add the flag for AVX support
700 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
702 if(NOT HAVE_IMMINTRIN_H)
703 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
704 endif(NOT HAVE_IMMINTRIN_H)
706 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
707 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
708 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
709 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
711 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
715 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
716 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
717 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
719 # The user should not be able to set this orthogonally to the acceleration
720 set(GMX_X86_SSE4_1 1)
723 # But just enable one of the choices internally...
724 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
725 # We don't have the full compiler version string yet (BUILD_C_COMPILER),
726 # so we can't distinguish vanilla and Apple clang, but catering for AMD
727 # hackintoshes is not worth the effort.
728 if (APPLE AND (${CMAKE_C_COMPILER_ID} STREQUAL "Clang" OR
729 ${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang"))
730 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.")
733 if (GMX_USE_CLANG_C_FMA_BUG_WORKAROUND)
734 # we assume that we have an external assembler that supports AVX
735 message(STATUS "Clang ${CMAKE_C_COMPILER_VERSION} detected, enabling FMA bug workaround")
736 set(EXTRA_C_FLAGS "${EXTRA_C_FLAGS} -no-integrated-as")
738 if (GMX_USE_CLANG_CXX_FMA_BUG_WORKAROUND)
739 # we assume that we have an external assembler that supports AVX
740 message(STATUS "Clang ${CMAKE_CXX_COMPILER_VERSION} detected, enabling FMA bug workaround")
741 set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} -no-integrated-as")
744 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
745 set(GMX_X86_AVX_128_FMA 1)
746 set(ACCELERATION_STATUS_MESSAGE
747 "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add)")
750 # If we are not doing AVX_128, it must be AVX_256...
751 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
752 set(GMX_X86_AVX_256 1)
753 set(ACCELERATION_STATUS_MESSAGE
754 "Enabling 256-bit AVX Gromacs acceleration")
757 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
758 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
759 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
761 elseif(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
762 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
763 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c")
766 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.")
767 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
769 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.")
771 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SPARC64_HPC_ACE")
772 set(GMX_CPU_ACCELERATION_SPARC64_HPC_ACE 1)
774 gmx_invalid_option_value(GMX_CPU_ACCELERATION)
776 gmx_check_if_changed(ACCELERATION_CHANGED GMX_CPU_ACCELERATION)
777 if (ACCELERATION_CHANGED AND DEFINED ACCELERATION_STATUS_MESSAGE)
778 message(STATUS "${ACCELERATION_STATUS_MESSAGE}")
781 # Process QM/MM Settings
782 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
783 set(GMX_QMMM_GAUSSIAN 1)
784 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
785 set(GMX_QMMM_MOPAC 1)
786 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
787 set(GMX_QMMM_GAMESS 1)
788 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
790 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
793 gmx_invalid_option_value(GMX_QMMM_PROGRAM)
797 ##################################################
798 # Process FFT library settings
799 ##################################################
800 include(gmxManageFFTLibraries)
803 include(gmxManageLinearAlgebraLibraries)
805 # Whether GROMACS will really try to compile support for VMD plugins
806 set(GMX_USE_PLUGINS OFF)
809 if(CYGWIN OR NOT WIN32)
810 # Native Windows does not have, nor need dlopen
811 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
812 include(gmxTestdlopen)
813 gmx_test_dlopen(HAVE_DLOPEN)
816 # so, should we use plug-ins?
817 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
820 "Found the ability to use plug-ins when building shared libaries, "
821 "so will compile to use plug-ins (e.g. to read VMD-supported file "
824 if(NOT GMX_VMD_PLUGIN_PATH)
827 set(GMX_USE_PLUGINS ON)
828 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
829 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
833 endif(GMX_LOAD_PLUGINS)
834 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
836 # Link real-time library for POSIX timers. The check for clock_gettime
837 # confirms the linkability of rt.
838 if(HAVE_TIME_H AND HAVE_UNISTD_H AND HAVE_CLOCK_GETTIME)
839 list(APPEND GMX_EXTRA_LIBRARIES rt)
842 # Math and thread libraries must often come after all others when linking...
844 list(APPEND GMX_EXTRA_LIBRARIES m)
846 if (${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
847 check_library_exists(mass_simd atan2f4 "" HAVE_MASS_SIMD)
849 list(APPEND GMX_EXTRA_LIBRARIES mass_simd)
851 message(FATAL_ERROR "Could not link to the SIMD version of the IBM MASS library. Please adjust your CMAKE_PREFIX_PATH to contain it")
856 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
857 "Path to swindirect.h")
858 include_directories(${COREWRAP_INCLUDE_DIR})
861 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
862 # these are set after everything else
863 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
864 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
865 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}")
866 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
867 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
869 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
870 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
871 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
872 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
873 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}")
874 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
875 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
876 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
877 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
881 #Unset all OpenMP flags in case OpenMP was disabled either by the user
882 #or because it was only partially detected (e.g. only for C but not C++ compiler)
883 unset(OpenMP_C_FLAGS CACHE)
884 unset(OpenMP_CXX_FLAGS CACHE)
886 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
887 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
889 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
891 ########################################################################
892 # Specify install locations
893 ########################################################################
894 set(GMX_LIB_INSTALL_DIR lib CACHE STRING
895 "Library installation directory (default: lib)")
896 set(GMX_DATA_INSTALL_DIR gromacs CACHE STRING
897 "Data installation directory under share/ (default: gromacs)")
898 mark_as_advanced(GMX_LIB_INSTALL_DIR GMX_DATA_INSTALL_DIR)
900 set(LIB_INSTALL_DIR ${GMX_INSTALL_PREFIX}${GMX_LIB_INSTALL_DIR})
901 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
902 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/${GMX_DATA_INSTALL_DIR})
903 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
904 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
906 set(GMXLIB_SEARCH_DIR share/${GMX_DATA_INSTALL_DIR}/top)
907 set(GMXLIB_FALLBACK ${CMAKE_INSTALL_PREFIX}/${DATA_INSTALL_DIR}/top)
909 # Binary and library suffix options
910 include(gmxManageSuffixes)
912 ##################################################################
913 # Shared library settings
914 ##################################################################
915 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
916 set(CMAKE_SKIP_BUILD_RPATH FALSE)
917 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
918 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
919 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
921 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
922 set(CMAKE_INSTALL_NAME_DIR "@rpath")
923 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../lib")
925 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
929 #COPYING file: Only necessary for binary distributions.
930 #Simpler to always install.
931 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
933 if(GMX_EXTERNAL_BOOST)
934 include_directories(${Boost_INCLUDE_DIRS})
936 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
937 # typeid not supported for minimal internal version
938 # (would add significant amount of code)
939 add_definitions(-DBOOST_NO_TYPEID)
940 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
941 # (from share/template/)
942 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${CMAKE_INSTALL_PREFIX}/${INCL_INSTALL_DIR}/gromacs/external/boost")
943 if (NOT GMX_BUILD_MDRUN_ONLY)
944 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
945 DESTINATION ${INCL_INSTALL_DIR}/gromacs/external/boost
946 COMPONENT development)
950 if (GMX_BUILD_FOR_COVERAGE)
951 # Code heavy with asserts makes conditional coverage close to useless metric,
952 # as by design most of the false branches are impossible to trigger in
953 # correctly functioning code. And the benefit of testing those that could
954 # be triggered by using an API against its specification isn't usually
956 add_definitions(-DNDEBUG -DBOOST_DISABLE_ASSERTS -DGMX_DISABLE_ASSERTS)
959 if (NOT GMX_BUILD_MDRUN_ONLY)
960 add_subdirectory(doxygen)
961 add_subdirectory(share)
962 add_subdirectory(scripts)
964 add_subdirectory(src)
966 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
967 # Don't bother the user after the first configure pass.
968 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
969 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
971 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
973 #######################
975 #######################
977 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
978 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
980 ###########################
981 ADD_CUSTOM_TARGET(uninstall
982 "${CMAKE_COMMAND}" -P
983 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
984 ###########################
986 ########################################################################
988 ########################################################################
992 #"check" target builds and runs all tests
993 add_custom_target(check COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure)
994 add_dependencies(check tests)
995 # TODO: This would be better within tests/CMakeLists.txt
996 if (NOT GMX_BUILD_MDRUN_ONLY)
997 #gmxtests target builds all binaries required for running gmxtest
998 add_custom_target(gmxtests DEPENDS gmx links)
999 add_dependencies(check gmxtests)
1000 add_subdirectory(tests)
1002 #TODO: Add warning if NOT REGRESSIONTEST_PATH OR NOT GMX_XML that regression/unit tests are not run.
1005 ########################################################################
1007 ########################################################################
1009 option(GMX_BUILD_MANUAL "Whether to try to configure to build the PDF manual" OFF)
1010 mark_as_advanced(GMX_BUILD_MANUAL)
1011 if(GMX_BUILD_MANUAL)
1012 # Make sure we only do detection of manual-building dependencies
1013 # when the user opted in for that.
1014 add_subdirectory(manual)