2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2009,2010,2011,2012,2013,2014, by the GROMACS development team, led by
5 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 # and including many others, as listed in the AUTHORS file in the
7 # top-level source directory and at http://www.gromacs.org.
9 # GROMACS is free software; you can redistribute it and/or
10 # modify it under the terms of the GNU Lesser General Public License
11 # as published by the Free Software Foundation; either version 2.1
12 # of the License, or (at your option) any later version.
14 # GROMACS is distributed in the hope that it will be useful,
15 # but WITHOUT ANY WARRANTY; without even the implied warranty of
16 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 # Lesser General Public License for more details.
19 # You should have received a copy of the GNU Lesser General Public
20 # License along with GROMACS; if not, see
21 # http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 # If you want to redistribute modifications to GROMACS, please
25 # consider that scientific software is very special. Version
26 # control is crucial - bugs must be traceable. We will be happy to
27 # consider code for inclusion in the official distribution, but
28 # derived work must not be called official GROMACS. Details are found
29 # in the README & COPYING files - if they are missing, get the
30 # official version at http://www.gromacs.org.
32 # To help us fund GROMACS development, we humbly ask that you cite
33 # the research papers on the package. Check out http://www.gromacs.org.
35 cmake_minimum_required(VERSION 2.8.8)
37 # CMake modules/macros are in a subdirectory to keep this file cleaner
38 # This needs to be set before project() in order to pick up toolchain files
39 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
43 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
44 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
45 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
47 # PROJECT_VERSION should have the following structure:
48 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
50 # The "-dev" suffix is important to keep because it makes possible to distinguish
51 # between a build from official release and a build from git release branch on a
52 # machine with no git.
54 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
55 set(PROJECT_VERSION "5.0-beta2-dev")
56 # The version number of the regressiontest tarball against which this
57 # git branch can be tested. Normally, this will be the version of the
58 # last patch release. Comment the next line out for branches leading
59 # to a major/minor release.
60 set(REGRESSIONTEST_VERSION "5.0-beta1")
61 set(CUSTOM_VERSION_STRING ""
62 CACHE STRING "Custom version string (if empty, use hard-coded default)")
63 mark_as_advanced(CUSTOM_VERSION_STRING)
64 if (CUSTOM_VERSION_STRING)
65 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
66 endif (CUSTOM_VERSION_STRING)
67 set(LIBRARY_SOVERSION 0)
68 set(LIBRARY_VERSION ${LIBRARY_SOVERSION}.0.0)
69 # It is a bit irritating, but this has to be set separately for now!
70 SET(CPACK_PACKAGE_VERSION_MAJOR "5")
71 SET(CPACK_PACKAGE_VERSION_MINOR "0")
72 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
74 # The numerical gromacs version. It is 40600 for 4.6.0.
75 # The #define GMX_VERSION in gromacs/version.h is set to this value.
77 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
78 if(CPACK_PACKAGE_VERSION_PATCH)
80 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
83 # The API version tracks the numerical Gromacs version (for now).
84 # It is potentially different from the Gromacs version in the future, if
85 # the programs/libraries diverge from the presumably more stable API.
86 # The #define GMX_API_VERSION in version.h is set to this value to
87 # provide backward compatibility of software written against the Gromacs API.
88 set(API_VERSION ${NUM_VERSION})
90 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
91 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
94 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
95 mark_as_advanced(GMX_INSTALL_PREFIX)
97 include(gmxBuildTypeReference)
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};/;${CMAKE_BINARY_DIR}/src/programs/completion;src/programs/completion;${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")
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 Reference)
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 gmx_dependent_cache_variable(GMX_NBNXN_REF_KERNEL_TYPE "Reference kernel type (4xn or 2xnn)" STRING "4xn" "GMX_CPU_ACCELERATION STREQUAL REFERENCE")
227 gmx_dependent_cache_variable(GMX_NBNXN_REF_KERNEL_WIDTH "Reference kernel width" STRING "4" "GMX_CPU_ACCELERATION STREQUAL REFERENCE")
229 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
230 mark_as_advanced(GMX_BROKEN_CALLOC)
231 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
232 mark_as_advanced(GMX_LOAD_PLUGINS)
234 option(GMX_GPU "Enable GPU acceleration" ON)
235 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
237 option(GMX_USE_TNG "Use the TNG library for trajectory I/O" ON)
239 option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY})
240 mark_as_advanced(GMX_GIT_VERSION_INFO)
243 option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON)
245 option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
247 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
248 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
250 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
251 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
253 option(GMX_BUILD_FOR_COVERAGE
254 "Tune build for better code coverage metrics (e.g., disable asserts)"
256 mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
259 ######################################################################
260 # Detect OpenMP support
261 ######################################################################
262 # The OpenMP detection _must_ come before tests for other CFLAGS.
263 include(gmxManageOpenMP)
267 ######################################################################
269 # These need to be done early (before further tests).
270 #####################################################################
272 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
273 # are used with permission from CMake v2.8.9 so that GROMACS can detect
274 # invalid options with the Intel Compilers.
275 # These files should be removed from the source tree when a CMake version that
276 # includes the features in question becomes required for building GROMACS.
277 include(CheckCCompilerFlag)
278 include(CheckCXXCompilerFlag)
284 # This variable should be used for additional compiler flags which are not
285 # generated in gmxCFlags nor are acceleration or MPI related.
286 set(EXTRA_C_FLAGS "")
287 set(EXTRA_CXX_FLAGS "")
289 # Run through a number of tests for buggy compilers and other issues
290 include(gmxTestCompilerProblems)
291 gmx_test_compiler_problems()
296 add_definitions(-DGMX_DOUBLE)
297 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
299 if(GMX_SOFTWARE_INVSQRT)
300 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
301 endif(GMX_SOFTWARE_INVSQRT)
305 ########################################################################
306 # Basic system tests (standard libraries, headers, functions, types) #
307 ########################################################################
308 include(CheckIncludeFiles)
309 include(CheckIncludeFileCXX)
310 check_include_files(unistd.h HAVE_UNISTD_H)
311 check_include_files(pwd.h HAVE_PWD_H)
312 check_include_files(dirent.h HAVE_DIRENT_H)
313 check_include_files(time.h HAVE_TIME_H)
314 check_include_files(sys/time.h HAVE_SYS_TIME_H)
315 check_include_files(io.h HAVE_IO_H)
316 check_include_files(sched.h HAVE_SCHED_H)
318 check_include_files(regex.h HAVE_POSIX_REGEX)
319 check_include_file_cxx(regex HAVE_CXX11_REGEX)
320 # TODO: It could be nice to inform the user if no regex support is found,
321 # as selections won't be fully functional.
323 include(CheckFunctionExists)
324 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
325 check_function_exists(memalign HAVE_MEMALIGN)
326 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
327 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
328 check_function_exists(fsync HAVE_FSYNC)
329 check_function_exists(_fileno HAVE__FILENO)
330 check_function_exists(fileno HAVE_FILENO)
331 check_function_exists(_commit HAVE__COMMIT)
332 check_function_exists(sigaction HAVE_SIGACTION)
333 check_function_exists(sysconf HAVE_SYSCONF)
334 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
335 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
336 check_function_exists(rsqrt HAVE_RSQRT)
337 check_function_exists(rsqrtf HAVE_RSQRTF)
338 check_function_exists(sqrtf HAVE_SQRTF)
340 include(CheckLibraryExists)
341 check_library_exists(m sqrt "" HAVE_LIBM)
342 check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME)
344 include(TestBigEndian)
345 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
347 # Management of GROMACS options for specific toolchains should go
348 # here. Because the initial settings for some of the main options have
349 # already happened, but things like library detection and MPI compiler
350 # feature detection have not, the docstrings for any over-rides of
351 # GROMACS defaults or user settings will make sense. Also, any
352 # toolchain-related reasons for choosing whether to detect various
353 # things can be sorted out now, before the detection takes place.
354 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
355 include(gmxManageBlueGene)
358 ########################################################################
359 #Process MPI settings
360 ########################################################################
361 include(gmxManageMPI)
364 ########################################################################
365 #Process shared/static library settings
366 ########################################################################
367 include(gmxManageSharedLibraries)
370 ########################################################################
371 # Find external packages #
372 ########################################################################
374 # Unconditionally find the package, as it is also required for unit
375 # tests. This exports LIBXML2_FOUND, which we should not use because
376 # it does not tell us that linking will succeed. Instead, we test that
378 find_package(LibXml2)
379 include(gmxTestLibXml2)
380 gmx_test_libxml2(HAVE_LIBXML2)
381 option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${HAVE_LIBXML2})
383 mark_as_advanced(GMX_XML)
384 # Don't actually do anything, since libxml2 is currently not used by libgromacs
385 #if(GMX_XML AND NOT HAVE_LIBXML2)
386 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
389 # include_directories(${LIBXML2_INCLUDE_DIR})
390 # set(PKG_XML libxml-2.0)
391 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
394 option(GMX_GSL "Add support for gsl" OFF)
399 include_directories(${GSL_INCLUDE_DIR})
405 option(GMX_X11 "Use X window system" OFF)
408 # X11 includes/libraries are only set in the ngmx subdirectory!
411 "X11 include files and/or libraries were not found. "
412 "Set GMX_X11=OFF to compile without X11 support. "
413 "gmx view will not be available.")
415 include_directories(${X11_INCLUDE_DIR})
419 set(THREAD_MPI_LIB thread_mpi)
420 # Enable core threading facilities
421 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders")
422 # Enable tMPI C++ support
425 # enable MPI functions
427 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
429 set(MPI_IN_PLACE_EXISTS 1)
430 endif(GMX_THREAD_MPI)
431 tmpi_get_source_list(THREAD_MPI_SRC)
434 # now that we have detected the dependencies, do the second configure pass
442 if(WIN32 AND NOT CYGWIN)
443 set(GMX_NATIVE_WINDOWS 1)
444 # This makes windows.h not declare min/max as macros that would break
445 # C++ code using std::min/std::max.
446 add_definitions(-DNOMINMAX)
449 # only bother with finding git and using version.h if the source is a git repo
450 if(GMX_GIT_VERSION_INFO)
451 if (NOT SOURCE_IS_GIT_REPOSITORY)
453 "Cannot generate git version information from source tree not under git. "
454 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
456 # We need at least git v1.5.3 be able to parse git's date output. If not
457 # found or the version is too small, we can't generate version information.
460 if(NOT GIT_FOUND OR GIT_VERSION_STRING VERSION_LESS "1.5.3")
462 "No compatible git version found (>= 1.5.3 required). "
463 "Won't be able to generate development version information. "
464 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
468 # Detect boost unless GMX_EXTERNAL_BOOST is explicitly OFF
469 # Used for default if GMX_EXTERNAL_BOOST is not defined (first CMake pass)
470 if(NOT DEFINED GMX_EXTERNAL_BOOST OR GMX_EXTERNAL_BOOST)
471 find_package(Boost 1.44.0)
472 if(Boost_FOUND AND Boost_VERSION VERSION_LESS "104400")
473 set(Boost_FOUND FALSE)
475 # Print the notification only on first run, when determining the default
476 if(NOT DEFINED GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
477 message("Boost >= 1.44 not found. Using minimal internal version. "
478 "This may cause trouble if you plan on compiling/linking other "
479 "software that uses Boost against Gromacs.")
482 option(GMX_EXTERNAL_BOOST "Use external Boost instead of minimal built-in version"
484 if(GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
486 "Boost >= 1.44 not found. "
487 "You can set GMX_EXTERNAL_BOOST=OFF to compile against minimal "
488 "version of Boost included with Gromacs.")
491 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ${HAVE_LIBXML2})
492 mark_as_advanced(GMX_BUILD_UNITTESTS)
493 gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF)
494 if (GMX_BUILD_UNITTESTS AND NOT HAVE_LIBXML2)
496 "Cannot build unit tests without libxml2. "
497 "Either set GMX_BUILD_UNITTESTS=OFF or tell CMake how to find a working version of libxml2.")
500 ########################################################################
501 # Generate development version info for cache
502 ########################################################################
503 # set(GEN_VERSION_INFO_INTERNAL "ON")
504 # include(gmxGenerateVersionString)
506 ########################################################################
507 # Our own GROMACS tests
508 ########################################################################
510 add_definitions( -DHAVE_CONFIG_H )
511 include_directories(${CMAKE_SOURCE_DIR}/src)
512 # Required for config.h, maybe should only be set in src/CMakeLists.txt
513 include_directories(${CMAKE_BINARY_DIR}/src)
514 # Required for gmx_header_config_gen.h to be found before installation
515 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
516 # Required for now to make old code compile
517 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
519 include(gmxTestInlineASM)
520 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
522 include(gmxSetBuildInformation)
523 gmx_set_build_information()
524 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
526 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
528 include(gmxTestFloatFormat)
529 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
530 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
531 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
533 include(gmxTestLargeFiles)
534 gmx_test_large_files(GMX_LARGEFILES)
536 include(gmxTestSignal)
537 gmx_test_sigusr1(HAVE_SIGUSR1)
539 include(gmxTestInline)
540 gmx_test_inline(INLINE_KEYWORD)
542 include(gmxTestRestrict)
543 gmx_test_restrict(RESTRICT_KEYWORD)
545 include(gmxTestPipes)
546 gmx_test_pipes(HAVE_PIPES)
548 include(gmxTestIsfinite)
549 gmx_test_isfinite(HAVE_ISFINITE)
550 gmx_test__isfinite(HAVE__ISFINITE)
551 gmx_test__finite(HAVE__FINITE)
553 include(gmxTestCXX11)
554 gmx_test_cxx11(GMX_CXX11_SUPPORTED GMX_CXX11_FLAGS)
555 include(CMakeDependentOption)
556 # nvcc does not support C++11 flags, so with GPUs we prefer to skip C++11 flags
557 # entirely to keep the compilation environment uniform.
558 cmake_dependent_option(GMX_CXX11
560 ON "GMX_CXX11_SUPPORTED AND NOT GMX_GPU" OFF)
561 mark_as_advanced(GMX_CXX11)
563 set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} ${GMX_CXX11_FLAGS}")
568 gmx_test_xdr(GMX_SYSTEM_XDR)
569 if(NOT GMX_SYSTEM_XDR)
570 set(GMX_INTERNAL_XDR 1)
571 endif(NOT GMX_SYSTEM_XDR)
573 # include avx test source, used if the AVX flags are set below
574 include(gmxTestAVXMaskload)
576 # Process nonbonded accelerated kernels settings
578 # Note that for the backward-compatible x86 SIMD architectures, the
579 # GMX_CPU_ACCELERATION determines the maximum level of the instruction
580 # set used (e.g. GMX_CPU_ACCLERATION=SSE4.1 implies
581 # SSE2). Accordingly, there are a set of CMake variables
582 # GMX_<arch>_<feature-set> that are exported to the C code to specify
583 # CPU features that should be used. This means that the logic for
584 # requiring such backward compatibility is all located here.
585 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
587 set(ACCELERATION_STATUS_MESSAGE "CPU acceleration disabled")
589 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
591 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
592 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
593 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
594 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
596 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
597 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
598 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
599 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
601 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
603 # Only test the include after we have tried to add the correct flag for SSE2 support
604 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
606 if(NOT HAVE_EMMINTRIN_H)
607 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
608 endif(NOT HAVE_EMMINTRIN_H)
610 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
611 # The user should not be able to set this orthogonally to the acceleration
613 set(ACCELERATION_STATUS_MESSAGE
614 "Enabling SSE2 Gromacs acceleration")
616 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
618 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
619 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
620 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
621 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
622 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
623 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
624 # intrinsics when SSE2 support is enabled, so we try that instead first.
625 if (GMX_NATIVE_WINDOWS)
626 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
627 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
629 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
631 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
633 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
634 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
635 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
636 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
637 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
638 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
639 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
640 # intrinsics when SSE2 support is enabled, so we try that instead.
641 if (GMX_NATIVE_WINDOWS)
642 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
644 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
646 # This must come after we have added the -msse4.1 flag on some platforms.
647 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
649 if(NOT HAVE_SMMINTRIN_H)
650 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
651 endif(NOT HAVE_SMMINTRIN_H)
653 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND CMAKE_C_COMPILER_VERSION VERSION_EQUAL "11.1")
654 message(FATAL_ERROR "You are using Intel compiler version 11.1, and that compiler is known to produce incorrect results with SSE4.1 acceleration. You need to use another compiler (e.g. icc 12 or newer) or different acceleration (probably slower simulations).")
657 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
658 # The user should not be able to set this orthogonally to the acceleration
659 set(GMX_X86_SSE4_1 1)
661 set(ACCELERATION_STATUS_MESSAGE
662 "Enabling SSE4.1 Gromacs acceleration")
664 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
666 # Set the AVX compiler flag for both these choices!
668 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
669 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
670 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
671 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
672 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
673 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance) giving the -DGMX_CPU_ACCELERATION=SSE4.1 to cmake.")
674 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
676 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
677 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
678 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
679 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
680 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
681 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance) giving the -DGMX_CPU_ACCELERATION=SSE4.1 to cmake.")
682 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
684 # Set the FMA4 flags (MSVC doesn't require any)
685 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
686 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
687 if (NOT GNU_FMA_CFLAG)
688 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
689 endif(NOT GNU_FMA_CFLAG)
690 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
691 # No big deal if we do not have xop, so no point yelling warnings about it.
692 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
693 if (NOT GNU_FMA_CXXFLAG)
694 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
695 endif (NOT GNU_FMA_CXXFLAG)
696 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
697 # No big deal if we do not have xop, so no point yelling warnings about it.
700 # Only test the header after we have tried to add the flag for AVX support
701 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
703 if(NOT HAVE_IMMINTRIN_H)
704 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
705 endif(NOT HAVE_IMMINTRIN_H)
707 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
708 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
709 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
710 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
712 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
716 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
717 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
718 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
720 # The user should not be able to set this orthogonally to the acceleration
721 set(GMX_X86_SSE4_1 1)
724 # But just enable one of the choices internally...
725 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
726 # We don't have the full compiler version string yet (BUILD_C_COMPILER),
727 # so we can't distinguish vanilla and Apple clang, but catering for AMD
728 # hackintoshes is not worth the effort.
729 if (APPLE AND (${CMAKE_C_COMPILER_ID} STREQUAL "Clang" OR
730 ${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang"))
731 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.")
734 if (GMX_USE_CLANG_C_FMA_BUG_WORKAROUND)
735 # we assume that we have an external assembler that supports AVX
736 message(STATUS "Clang ${CMAKE_C_COMPILER_VERSION} detected, enabling FMA bug workaround")
737 set(EXTRA_C_FLAGS "${EXTRA_C_FLAGS} -no-integrated-as")
739 if (GMX_USE_CLANG_CXX_FMA_BUG_WORKAROUND)
740 # we assume that we have an external assembler that supports AVX
741 message(STATUS "Clang ${CMAKE_CXX_COMPILER_VERSION} detected, enabling FMA bug workaround")
742 set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} -no-integrated-as")
745 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
746 set(GMX_X86_AVX_128_FMA 1)
747 set(ACCELERATION_STATUS_MESSAGE
748 "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add)")
751 # If we are not doing AVX_128, it must be AVX_256...
752 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
753 set(GMX_X86_AVX_256 1)
754 set(ACCELERATION_STATUS_MESSAGE
755 "Enabling 256-bit AVX Gromacs acceleration")
758 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
759 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
760 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
762 elseif(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
763 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
764 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c")
767 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.")
768 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
770 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.")
772 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SPARC64_HPC_ACE")
773 set(GMX_CPU_ACCELERATION_SPARC64_HPC_ACE 1)
774 elseif(${GMX_CPU_ACCELERATION} STREQUAL "REFERENCE")
775 add_definitions(-DGMX_SIMD_REFERENCE_PLAIN_C)
776 if(${GMX_NBNXN_REF_KERNEL_TYPE} STREQUAL "4xn")
777 if(${GMX_NBNXN_REF_KERNEL_WIDTH} STREQUAL "2" OR ${GMX_NBNXN_REF_KERNEL_WIDTH} STREQUAL "4" OR ${GMX_NBNXN_REF_KERNEL_WIDTH} STREQUAL "8")
778 add_definitions(-DGMX_NBNXN_SIMD_4XN -DGMX_SIMD_REF_WIDTH=${GMX_NBNXN_REF_KERNEL_WIDTH})
780 message(FATAL_ERROR "Unsupported width for 4xn reference kernels")
782 elseif(${GMX_NBNXN_REF_KERNEL_TYPE} STREQUAL "2xnn")
783 if(${GMX_NBNXN_REF_KERNEL_WIDTH} STREQUAL "8" OR ${GMX_NBNXN_REF_KERNEL_WIDTH} STREQUAL "16")
784 add_definitions(-DGMX_NBNXN_SIMD_2XNN -DGMX_SIMD_REF_WIDTH=${GMX_NBNXN_REF_KERNEL_WIDTH})
786 message(FATAL_ERROR "Unsupported width for 2xn reference kernels")
789 message(FATAL_ERROR "Unsupported kernel type")
792 gmx_invalid_option_value(GMX_CPU_ACCELERATION)
794 gmx_check_if_changed(ACCELERATION_CHANGED GMX_CPU_ACCELERATION)
795 if (ACCELERATION_CHANGED AND DEFINED ACCELERATION_STATUS_MESSAGE)
796 message(STATUS "${ACCELERATION_STATUS_MESSAGE}")
799 # Process QM/MM Settings
800 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
801 set(GMX_QMMM_GAUSSIAN 1)
802 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
803 set(GMX_QMMM_MOPAC 1)
804 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
805 set(GMX_QMMM_GAMESS 1)
806 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
808 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
811 gmx_invalid_option_value(GMX_QMMM_PROGRAM)
815 ##################################################
816 # Process FFT library settings
817 ##################################################
818 include(gmxManageFFTLibraries)
821 include(gmxManageLinearAlgebraLibraries)
823 # Whether GROMACS will really try to compile support for VMD plugins
824 set(GMX_USE_PLUGINS OFF)
827 if(CYGWIN OR NOT WIN32)
828 # Native Windows does not have, nor need dlopen
829 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
830 include(gmxTestdlopen)
831 gmx_test_dlopen(HAVE_DLOPEN)
834 # so, should we use plug-ins?
835 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
838 "Found the ability to use plug-ins when building shared libaries, "
839 "so will compile to use plug-ins (e.g. to read VMD-supported file "
842 if(NOT GMX_VMD_PLUGIN_PATH)
845 set(GMX_USE_PLUGINS ON)
846 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
847 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
851 endif(GMX_LOAD_PLUGINS)
852 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
854 # Link real-time library for POSIX timers. The check for clock_gettime
855 # confirms the linkability of rt.
856 if(HAVE_TIME_H AND HAVE_UNISTD_H AND HAVE_CLOCK_GETTIME)
857 list(APPEND GMX_EXTRA_LIBRARIES rt)
860 # Math and thread libraries must often come after all others when linking...
862 list(APPEND GMX_EXTRA_LIBRARIES m)
864 if (${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
865 check_library_exists(mass_simd atan2f4 "" HAVE_MASS_SIMD)
867 list(APPEND GMX_EXTRA_LIBRARIES mass_simd)
869 message(FATAL_ERROR "Could not link to the SIMD version of the IBM MASS library. Please adjust your CMAKE_PREFIX_PATH to contain it")
874 option(GMX_NACL "Configure for Native Client builds" OFF)
876 list(APPEND GMX_EXTRA_LIBRARIES nosys)
877 set(GMX_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -lnosys")
881 mark_as_advanced(GMX_NACL)
884 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
885 "Path to swindirect.h")
886 include_directories(${COREWRAP_INCLUDE_DIR})
889 option(GMX_BUILD_HELP "Build man pages, HTML help, and completions automatically (requires that compiled binaries can be executed on the build host)" OFF)
890 mark_as_advanced(GMX_BUILD_HELP)
891 if (GMX_BUILD_HELP AND SOURCE_IS_SOURCE_DISTRIBUTION AND
892 "${CMAKE_CURRENT_SOURCE_DIR}" STREQUAL "${CMAKE_CURRENT_BINARY_DIR}")
895 "Rebuilding HTML and man pages is not supported for in-source "
896 "builds from a source distribution. "
897 "Set GMX_BUILD_HELP=OFF or do an out-of-source build to proceed.")
900 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
901 # these are set after everything else
902 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
903 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
904 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}")
905 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
906 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
908 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
909 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
910 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
911 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
912 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}")
913 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
914 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
915 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
916 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
920 #Unset all OpenMP flags in case OpenMP was disabled either by the user
921 #or because it was only partially detected (e.g. only for C but not C++ compiler)
922 unset(OpenMP_C_FLAGS CACHE)
923 unset(OpenMP_CXX_FLAGS CACHE)
925 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
926 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
928 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
930 ########################################################################
931 # Specify install locations
932 ########################################################################
933 set(GMX_LIB_INSTALL_DIR lib CACHE STRING
934 "Library installation directory (default: lib)")
935 set(GMX_DATA_INSTALL_DIR gromacs CACHE STRING
936 "Data installation directory under share/ (default: gromacs)")
937 mark_as_advanced(GMX_LIB_INSTALL_DIR GMX_DATA_INSTALL_DIR)
939 set(LIB_INSTALL_DIR ${GMX_INSTALL_PREFIX}${GMX_LIB_INSTALL_DIR})
940 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
941 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/${GMX_DATA_INSTALL_DIR})
942 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
943 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
945 set(GMXLIB_SEARCH_DIR share/${GMX_DATA_INSTALL_DIR}/top)
946 set(GMXLIB_FALLBACK ${CMAKE_INSTALL_PREFIX}/${DATA_INSTALL_DIR}/top)
948 # Binary and library suffix options
949 include(gmxManageSuffixes)
951 ##################################################################
952 # Shared library settings
953 ##################################################################
954 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
955 set(CMAKE_SKIP_BUILD_RPATH FALSE)
956 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
957 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
958 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
960 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
961 set(CMAKE_INSTALL_NAME_DIR "@rpath")
962 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../lib")
964 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
968 #COPYING file: Only necessary for binary distributions.
969 #Simpler to always install.
970 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
972 if(GMX_EXTERNAL_BOOST)
973 include_directories(${Boost_INCLUDE_DIRS})
975 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
976 # typeid not supported for minimal internal version
977 # (would add significant amount of code)
978 add_definitions(-DBOOST_NO_TYPEID)
979 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
980 # (from share/template/)
981 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${CMAKE_INSTALL_PREFIX}/${INCL_INSTALL_DIR}/gromacs/external/boost")
982 if (NOT GMX_BUILD_MDRUN_ONLY)
983 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
984 DESTINATION ${INCL_INSTALL_DIR}/gromacs/external/boost
985 COMPONENT development)
989 # TODO The Windows builds are still broken (we are avoiding some
990 # unknown bug, perhaps with checkpointing?), because defaulting to
991 # .tng output leads to calling null-op implementation functions, so
992 # regressiontests will fail on Windows at the post-mdrun stages. We
993 # can fix this during the 5.0 beta phase.
994 gmx_add_cache_dependency(GMX_USE_TNG BOOL "NOT GMX_NATIVE_WINDOWS" OFF)
998 set(TNG_BUILD_FORTRAN OFF CACHE BOOL "Build Fortran compatible TNG library and examples for testing")
999 set(TNG_BUILD_EXAMPLES OFF CACHE BOOL "Build examples showing usage of the TNG API")
1000 set(TNG_BUILD_COMPRESSION_TESTS OFF CACHE BOOL "Build tests of the TNG compression library")
1001 # TODO reconsider use of OpenMP in TNG if/when trajectory writing is not serial in mdrun
1002 set(TNG_USE_OPENMP ${GMX_OPENMP} CACHE BOOL "Try to use the OpenMP library (if available) with TNG")
1003 set(TNG_BUILD_DOCUMENTATION OFF CACHE BOOL "Use Doxygen to create the HTML based TNG API documentation")
1004 set(TNG_BUILD_TEST OFF CACHE BOOL "Build TNG testing binary.")
1005 add_subdirectory(${CMAKE_SOURCE_DIR}/src/external/tng_io)
1006 set(GMX_TNG_LIBRARIES tng_io)
1008 mark_as_advanced(TNG_BUILD_FORTRAN)
1009 mark_as_advanced(TNG_BUILD_EXAMPLES)
1010 mark_as_advanced(TNG_BUILD_COMPRESSION_TESTS)
1011 mark_as_advanced(TNG_USE_OPENMP)
1012 mark_as_advanced(TNG_BUILD_DOCUMENTATION)
1013 mark_as_advanced(TNG_BUILD_TEST)
1014 mark_as_advanced(TNG_EXAMPLE_FILES_DIR)
1016 if (GMX_BUILD_FOR_COVERAGE)
1017 # Code heavy with asserts makes conditional coverage close to useless metric,
1018 # as by design most of the false branches are impossible to trigger in
1019 # correctly functioning code. And the benefit of testing those that could
1020 # be triggered by using an API against its specification isn't usually
1022 add_definitions(-DNDEBUG -DBOOST_DISABLE_ASSERTS -DGMX_DISABLE_ASSERTS)
1026 # "tests" target builds all the separate test binaries.
1027 add_custom_target(tests)
1028 # "run-ctest" is an internal target that actually runs the tests.
1029 # This is necessary to be able to add separate targets that execute as part
1030 # of 'make check', but are ensured to be executed after the actual tests.
1031 add_custom_target(run-ctest
1032 COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure
1033 COMMENT "Running all tests"
1035 add_dependencies(run-ctest tests)
1036 # "check" target builds and runs all tests.
1037 add_custom_target(check DEPENDS run-ctest)
1040 if (NOT GMX_BUILD_MDRUN_ONLY)
1041 add_subdirectory(doxygen)
1042 add_subdirectory(share)
1043 add_subdirectory(scripts)
1045 add_subdirectory(src)
1048 add_subdirectory(tests)
1051 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1052 # Don't bother the user after the first configure pass.
1053 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1054 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1056 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1058 #######################
1060 #######################
1062 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1063 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1065 ###########################
1066 ADD_CUSTOM_TARGET(uninstall
1067 "${CMAKE_COMMAND}" -P
1068 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1069 ###########################
1071 ########################################################################
1073 ########################################################################
1075 option(GMX_BUILD_MANUAL "Whether to try to configure to build the PDF manual" OFF)
1076 mark_as_advanced(GMX_BUILD_MANUAL)
1077 if(GMX_BUILD_MANUAL)
1078 # Make sure we only do detection of manual-building dependencies
1079 # when the user opted in for that.
1080 add_subdirectory(manual)