2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2009,2010,2011,2012,2013,2014, by the GROMACS development team, led by
5 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 # and including many others, as listed in the AUTHORS file in the
7 # top-level source directory and at http://www.gromacs.org.
9 # GROMACS is free software; you can redistribute it and/or
10 # modify it under the terms of the GNU Lesser General Public License
11 # as published by the Free Software Foundation; either version 2.1
12 # of the License, or (at your option) any later version.
14 # GROMACS is distributed in the hope that it will be useful,
15 # but WITHOUT ANY WARRANTY; without even the implied warranty of
16 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 # Lesser General Public License for more details.
19 # You should have received a copy of the GNU Lesser General Public
20 # License along with GROMACS; if not, see
21 # http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 # If you want to redistribute modifications to GROMACS, please
25 # consider that scientific software is very special. Version
26 # control is crucial - bugs must be traceable. We will be happy to
27 # consider code for inclusion in the official distribution, but
28 # derived work must not be called official GROMACS. Details are found
29 # in the README & COPYING files - if they are missing, get the
30 # official version at http://www.gromacs.org.
32 # To help us fund GROMACS development, we humbly ask that you cite
33 # the research papers on the package. Check out http://www.gromacs.org.
35 cmake_minimum_required(VERSION 2.8.8)
37 # CMake modules/macros are in a subdirectory to keep this file cleaner
38 # This needs to be set before project() in order to pick up toolchain files
39 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
43 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
44 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
45 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
47 # PROJECT_VERSION should have the following structure:
48 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
50 # The "-dev" suffix is important to keep because it makes possible to distinguish
51 # between a build from official release and a build from git release branch on a
52 # machine with no git.
54 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
55 set(PROJECT_VERSION "5.0-beta2-dev")
56 # The version number of the regressiontest tarball against which this
57 # git branch can be tested. Normally, this will be the version of the
58 # last patch release. Comment the next line out for branches leading
59 # to a major/minor release.
60 set(REGRESSIONTEST_VERSION "5.0-beta1")
61 set(CUSTOM_VERSION_STRING ""
62 CACHE STRING "Custom version string (if empty, use hard-coded default)")
63 mark_as_advanced(CUSTOM_VERSION_STRING)
64 if (CUSTOM_VERSION_STRING)
65 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
66 endif (CUSTOM_VERSION_STRING)
67 set(LIBRARY_SOVERSION 0)
68 set(LIBRARY_VERSION ${LIBRARY_SOVERSION}.0.0)
69 # It is a bit irritating, but this has to be set separately for now!
70 SET(CPACK_PACKAGE_VERSION_MAJOR "5")
71 SET(CPACK_PACKAGE_VERSION_MINOR "0")
72 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
74 # The numerical gromacs version. It is 40600 for 4.6.0.
75 # The #define GMX_VERSION in gromacs/version.h is set to this value.
77 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
78 if(CPACK_PACKAGE_VERSION_PATCH)
80 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
83 # The API version tracks the numerical Gromacs version (for now).
84 # It is potentially different from the Gromacs version in the future, if
85 # the programs/libraries diverge from the presumably more stable API.
86 # The #define GMX_API_VERSION in version.h is set to this value to
87 # provide backward compatibility of software written against the Gromacs API.
88 set(API_VERSION ${NUM_VERSION})
90 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
91 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
94 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
95 mark_as_advanced(GMX_INSTALL_PREFIX)
97 include(gmxBuildTypeReference)
98 include(gmxBuildTypeThreadSanitizer)
99 include(gmxBuildTypeReleaseWithAssert)
101 if(NOT CMAKE_BUILD_TYPE)
102 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference RelWithAssert." FORCE)
103 # There's no need to offer a user the choice of ThreadSanitizer
104 # Set the possible values of build type for cmake-gui
105 set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
106 "MinSizeRel" "RelWithDebInfo" "Reference" "RelWithAssert")
108 if(CMAKE_CONFIGURATION_TYPES)
109 # Add appropriate GROMACS-specific build types for the Visual
110 # Studio generator (Debug, Release, MinSizeRel and RelWithDebInfo
111 # are already present by default).
112 list(APPEND CMAKE_CONFIGURATION_TYPES "RelWithAssert" "Reference")
113 list(REMOVE_DUPLICATES CMAKE_CONFIGURATION_TYPES)
114 set(CMAKE_CONFIGURATION_TYPES "${CMAKE_CONFIGURATION_TYPES}" CACHE STRING
115 "List of configuration types"
118 set(build_types_with_explicit_flags RELEASE DEBUG RELWITHDEBUGINFO RELWITHASSERT MINSIZEREL)
123 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
124 set(CPACK_PACKAGE_VENDOR "gromacs.org")
125 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
126 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
127 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
128 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
129 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
130 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
131 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
132 set(CPACK_SOURCE_INSTALLED_DIRECTORIES "${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")
133 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
135 #must come after all cpack settings!
138 # Set a default valgrind suppression file.
139 # This unfortunately needs to duplicate information from CTest to work as
141 set(MEMORYCHECK_SUPPRESSIONS_FILE
142 "${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp"
144 "File that contains suppressions for the memory checker")
147 set(SOURCE_IS_GIT_REPOSITORY OFF)
148 set(SOURCE_IS_SOURCE_DISTRIBUTION OFF)
149 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
150 set(SOURCE_IS_GIT_REPOSITORY ON)
152 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
153 set(SOURCE_IS_SOURCE_DISTRIBUTION ON)
156 ########################################################################
157 # Check and warn if cache generated on a different host is being reused
158 ########################################################################
160 execute_process(COMMAND hostname
161 OUTPUT_VARIABLE TMP_HOSTNAME
162 OUTPUT_STRIP_TRAILING_WHITESPACE)
163 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
165 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
166 is being reused! This could lead to inconsitencies; therefore, it is
167 recommended to regenerate the cache!")
169 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
170 "Hostname of the machine where the cache was generated.")
173 ########################################################################
174 # User input options #
175 ########################################################################
176 include(gmxOptionUtilities)
178 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
180 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
181 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
182 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
183 gmx_dependent_option(
185 "Enable MPI_IN_PLACE for MPIs that have it defined"
188 mark_as_advanced(GMX_MPI_IN_PLACE)
189 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
190 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
191 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
192 mark_as_advanced(GMX_FAHCORE)
194 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
195 mark_as_advanced(GMX_COOL_QUOTES)
196 gmx_add_cache_dependency(GMX_COOL_QUOTES BOOL "NOT GMX_FAHCORE" OFF)
198 # decide on GPU settings based on user-settings and GPU/CUDA detection
199 include(gmxManageGPU)
201 # Detect the architecture the compiler is targetting, detect
202 # SIMD instructions possibilities on that hardware, suggest SIMD instruction set
203 # to use if none is specified, and populate the cache option for CPU
205 include(gmxDetectTargetArchitecture)
206 gmx_detect_target_architecture()
208 if(GMX_CPU_ACCELERATION)
209 # Stay compatible with old Jenkins command line options for specific SIMD acceleration
210 set(GMX_SIMD "${GMX_CPU_ACCELERATION}" CACHE STRING "SIMD instruction set level and compiler optimization" FORCE)
211 endif(GMX_CPU_ACCELERATION)
213 if(NOT GMX_TARGET_MIC)
214 include(gmxDetectSimd)
215 gmx_detect_simd(GMX_SUGGESTED_SIMD)
217 set(GMX_SUGGESTED_SIMD "None")
220 gmx_option_multichoice(
222 "SIMD instruction set for CPU kernels and compiler optimization"
223 "${GMX_SUGGESTED_SIMD}"
224 None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 IBM_QPX Sparc64_HPC_ACE Reference)
226 gmx_option_multichoice(
230 fftw3 mkl "fftpack[built-in]")
231 gmx_dependent_option(
233 "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack."
235 "GMX_FFT_LIBRARY STREQUAL FFTW3")
236 gmx_dependent_option(
237 GMX_DISABLE_FFTW_MEASURE
238 "Do not optimize FFTW setups (not needed with SSE)"
240 "GMX_FFT_LIBRARY STREQUAL FFTW3")
241 mark_as_advanced(GMX_BUILD_OWN_FFTW)
242 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
244 gmx_option_multichoice(
246 "QM package for QM/MM"
248 none gaussian mopac gamess orca)
250 gmx_dependent_cache_variable(GMX_SIMD_REF_FLOAT_WIDTH "Reference SIMD single precision width" STRING "4" "GMX_SIMD STREQUAL REFERENCE")
251 gmx_dependent_cache_variable(GMX_SIMD_REF_DOUBLE_WIDTH "Reference SIMD double precision width" STRING "2" "GMX_SIMD STREQUAL REFERENCE")
253 # This should be moved to a separate NBNXN cmake module when that code is cleaned up and modularized
255 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
256 mark_as_advanced(GMX_BROKEN_CALLOC)
257 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
258 mark_as_advanced(GMX_LOAD_PLUGINS)
260 option(GMX_GPU "Enable GPU acceleration" ON)
261 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
263 option(GMX_USE_TNG "Use the TNG library for trajectory I/O" ON)
265 option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY})
266 mark_as_advanced(GMX_GIT_VERSION_INFO)
269 option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON)
271 option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
273 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
274 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
276 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
277 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
279 option(GMX_BUILD_FOR_COVERAGE
280 "Tune build for better code coverage metrics (e.g., disable asserts)"
282 mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
285 ######################################################################
286 # Detect OpenMP support
287 ######################################################################
288 # The OpenMP detection _must_ come before tests for other CFLAGS.
289 include(gmxManageOpenMP)
293 ######################################################################
295 # These need to be done early (before further tests).
296 #####################################################################
298 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
299 # are used with permission from CMake v2.8.9 so that GROMACS can detect
300 # invalid options with the Intel Compilers.
301 # These files should be removed from the source tree when a CMake version that
302 # includes the features in question becomes required for building GROMACS.
303 include(CheckCCompilerFlag)
304 include(CheckCXXCompilerFlag)
310 # This variable should be used for additional compiler flags which are not
311 # generated in gmxCFlags nor are SIMD or MPI related.
312 set(EXTRA_C_FLAGS "")
313 set(EXTRA_CXX_FLAGS "")
315 # Run through a number of tests for buggy compilers and other issues
316 include(gmxTestCompilerProblems)
317 gmx_test_compiler_problems()
322 add_definitions(-DGMX_DOUBLE)
323 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
325 if(GMX_SOFTWARE_INVSQRT)
326 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
327 endif(GMX_SOFTWARE_INVSQRT)
331 ########################################################################
332 # Basic system tests (standard libraries, headers, functions, types) #
333 ########################################################################
334 include(CheckIncludeFiles)
335 include(CheckIncludeFileCXX)
336 check_include_files(unistd.h HAVE_UNISTD_H)
337 check_include_files(pwd.h HAVE_PWD_H)
338 check_include_files(dirent.h HAVE_DIRENT_H)
339 check_include_files(time.h HAVE_TIME_H)
340 check_include_files(sys/time.h HAVE_SYS_TIME_H)
341 check_include_files(io.h HAVE_IO_H)
342 check_include_files(sched.h HAVE_SCHED_H)
344 check_include_files(regex.h HAVE_POSIX_REGEX)
345 check_include_file_cxx(regex HAVE_CXX11_REGEX)
346 # TODO: It could be nice to inform the user if no regex support is found,
347 # as selections won't be fully functional.
349 include(CheckFunctionExists)
350 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
351 check_function_exists(memalign HAVE_MEMALIGN)
352 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
353 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
354 check_function_exists(fsync HAVE_FSYNC)
355 check_function_exists(_fileno HAVE__FILENO)
356 check_function_exists(fileno HAVE_FILENO)
357 check_function_exists(_commit HAVE__COMMIT)
358 check_function_exists(sigaction HAVE_SIGACTION)
359 check_function_exists(sysconf HAVE_SYSCONF)
360 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
361 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
362 check_function_exists(rsqrt HAVE_RSQRT)
363 check_function_exists(rsqrtf HAVE_RSQRTF)
364 check_function_exists(sqrtf HAVE_SQRTF)
366 include(CheckLibraryExists)
367 check_library_exists(m sqrt "" HAVE_LIBM)
368 check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME)
370 include(TestBigEndian)
371 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
373 # Management of GROMACS options for specific toolchains should go
374 # here. Because the initial settings for some of the main options have
375 # already happened, but things like library detection and MPI compiler
376 # feature detection have not, the docstrings for any over-rides of
377 # GROMACS defaults or user settings will make sense. Also, any
378 # toolchain-related reasons for choosing whether to detect various
379 # things can be sorted out now, before the detection takes place.
380 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
381 include(gmxManageBlueGene)
384 ########################################################################
385 #Process MPI settings
386 ########################################################################
387 include(gmxManageMPI)
390 ########################################################################
391 #Process shared/static library settings
392 ########################################################################
393 include(gmxManageSharedLibraries)
396 ########################################################################
397 # Find external packages #
398 ########################################################################
400 # Unconditionally find the package, as it is also required for unit
401 # tests. This exports LIBXML2_FOUND, which we should not use because
402 # it does not tell us that linking will succeed. Instead, we test that
404 find_package(LibXml2)
405 include(gmxTestLibXml2)
406 gmx_test_libxml2(HAVE_LIBXML2)
407 option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${HAVE_LIBXML2})
409 mark_as_advanced(GMX_XML)
410 # Don't actually do anything, since libxml2 is currently not used by libgromacs
411 #if(GMX_XML AND NOT HAVE_LIBXML2)
412 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
415 # include_directories(${LIBXML2_INCLUDE_DIR})
416 # set(PKG_XML libxml-2.0)
417 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
420 option(GMX_GSL "Add support for gsl" OFF)
425 include_directories(${GSL_INCLUDE_DIR})
431 option(GMX_X11 "Use X window system" OFF)
434 # X11 includes/libraries are only set in the ngmx subdirectory!
437 "X11 include files and/or libraries were not found. "
438 "Set GMX_X11=OFF to compile without X11 support. "
439 "gmx view will not be available.")
441 include_directories(${X11_INCLUDE_DIR})
445 set(THREAD_MPI_LIB thread_mpi)
446 # Enable core threading facilities
447 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders")
448 # Enable tMPI C++ support
451 # enable MPI functions
453 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
455 set(MPI_IN_PLACE_EXISTS 1)
456 endif(GMX_THREAD_MPI)
457 tmpi_get_source_list(THREAD_MPI_SRC)
458 # If atomics are manually disabled a define is needed because atomics.h doesn't depend on config.h
459 if (TMPI_ATOMICS_DISABLED)
460 add_definitions(-DTMPI_ATOMICS_DISABLED)
464 # now that we have detected the dependencies, do the second configure pass
472 if(WIN32 AND NOT CYGWIN)
473 set(GMX_NATIVE_WINDOWS 1)
474 # This makes windows.h not declare min/max as macros that would break
475 # C++ code using std::min/std::max.
476 add_definitions(-DNOMINMAX)
479 # only bother with finding git and using version.h if the source is a git repo
480 if(GMX_GIT_VERSION_INFO)
481 if (NOT SOURCE_IS_GIT_REPOSITORY)
483 "Cannot generate git version information from source tree not under git. "
484 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
486 # We need at least git v1.5.3 be able to parse git's date output. If not
487 # found or the version is too small, we can't generate version information.
490 if(NOT GIT_FOUND OR GIT_VERSION_STRING VERSION_LESS "1.5.3")
492 "No compatible git version found (>= 1.5.3 required). "
493 "Won't be able to generate development version information. "
494 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
498 # Detect boost unless GMX_EXTERNAL_BOOST is explicitly OFF
499 # Used for default if GMX_EXTERNAL_BOOST is not defined (first CMake pass)
500 if(NOT DEFINED GMX_EXTERNAL_BOOST OR GMX_EXTERNAL_BOOST)
501 find_package(Boost 1.44.0)
502 if(Boost_FOUND AND Boost_VERSION VERSION_LESS "104400")
503 set(Boost_FOUND FALSE)
505 # Print the notification only on first run, when determining the default
506 if(NOT DEFINED GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
507 message("Boost >= 1.44 not found. Using minimal internal version. "
508 "This may cause trouble if you plan on compiling/linking other "
509 "software that uses Boost against Gromacs.")
512 option(GMX_EXTERNAL_BOOST "Use external Boost instead of minimal built-in version"
514 if(GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
516 "Boost >= 1.44 not found. "
517 "You can set GMX_EXTERNAL_BOOST=OFF to compile against minimal "
518 "version of Boost included with Gromacs.")
521 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ${HAVE_LIBXML2})
522 mark_as_advanced(GMX_BUILD_UNITTESTS)
523 gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF)
524 if (GMX_BUILD_UNITTESTS AND NOT HAVE_LIBXML2)
526 "Cannot build unit tests without libxml2. "
527 "Either set GMX_BUILD_UNITTESTS=OFF or tell CMake how to find a working version of libxml2.")
530 ########################################################################
531 # Generate development version info for cache
532 ########################################################################
533 # set(GEN_VERSION_INFO_INTERNAL "ON")
534 # include(gmxGenerateVersionString)
536 ########################################################################
537 # Our own GROMACS tests
538 ########################################################################
540 add_definitions( -DHAVE_CONFIG_H )
541 include_directories(${CMAKE_SOURCE_DIR}/src)
542 # Required for config.h, maybe should only be set in src/CMakeLists.txt
543 include_directories(${CMAKE_BINARY_DIR}/src)
544 # Required for gmx_header_config_gen.h to be found before installation
545 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
546 # Required for now to make old code compile
547 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
549 include(gmxTestInlineASM)
550 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
552 include(gmxSetBuildInformation)
553 gmx_set_build_information()
555 # - the build system's CPU supports it
556 # - the acceleration is set to AVX as all AVX-capable CPUs support AVX (which
557 # at this point means that the user set it).
558 # Note: it's better to not use the later set value of GMX_SIMD because
559 # it reflects the system's capability of both compiling and running AVX code.
560 # TODO: After merge with 5.0 one could implement a cache variable dependency
561 # such that GMX_USE_RDTSCP can change if GMX_CPU_ACCELERATION is changed to AVX
562 # after the first cmake pass.
563 if (BUILD_CPU_FEATURES MATCHES "rdtscp" OR GMX_SIMD MATCHES "AVX")
564 set(GMX_USE_RDTSCP_DEFAULT_VALUE ON)
566 set(GMX_USE_RDTSCP_DEFAULT_VALUE OFF)
568 option(GMX_USE_RDTSCP "Use RDTSCP for better CPU-based timers (available on recent x86 CPUs; might need to be off when compiling for heterogeneous environments)" ${GMX_USE_RDTSCP_DEFAULT_VALUE})
569 mark_as_advanced(GMX_USE_RDTSCP)
574 include(gmxTestFloatFormat)
575 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
576 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
577 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
579 include(gmxTestLargeFiles)
580 gmx_test_large_files(GMX_LARGEFILES)
582 include(gmxTestSignal)
583 gmx_test_sigusr1(HAVE_SIGUSR1)
585 include(gmxTestInline)
586 gmx_test_inline(INLINE_KEYWORD)
588 include(gmxTestRestrict)
589 gmx_test_restrict(RESTRICT_KEYWORD)
591 include(gmxTestPipes)
592 gmx_test_pipes(HAVE_PIPES)
594 include(gmxTestIsfinite)
595 gmx_test_isfinite(HAVE_ISFINITE)
596 gmx_test__isfinite(HAVE__ISFINITE)
597 gmx_test__finite(HAVE__FINITE)
599 include(gmxTestCXX11)
600 gmx_test_cxx11(GMX_CXX11_SUPPORTED GMX_CXX11_FLAGS)
601 include(CMakeDependentOption)
602 # nvcc does not support C++11 flags, so with GPUs we prefer to skip C++11 flags
603 # entirely to keep the compilation environment uniform.
604 cmake_dependent_option(GMX_CXX11
606 ON "GMX_CXX11_SUPPORTED AND NOT GMX_GPU" OFF)
607 mark_as_advanced(GMX_CXX11)
609 set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} ${GMX_CXX11_FLAGS}")
614 gmx_test_xdr(GMX_SYSTEM_XDR)
615 if(NOT GMX_SYSTEM_XDR)
616 set(GMX_INTERNAL_XDR 1)
617 endif(NOT GMX_SYSTEM_XDR)
620 ##################################################
621 # Process SIMD instruction settings
622 ##################################################
623 # This checks what flags to add in order to
624 # support the SIMD instructions we need, and sets
625 # correct defines for the SIMD instructions supported.
630 # Process QM/MM Settings
631 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
632 set(GMX_QMMM_GAUSSIAN 1)
633 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
634 set(GMX_QMMM_MOPAC 1)
635 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
636 set(GMX_QMMM_GAMESS 1)
637 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
639 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
642 gmx_invalid_option_value(GMX_QMMM_PROGRAM)
646 ##################################################
647 # Process FFT library settings
648 ##################################################
649 include(gmxManageFFTLibraries)
652 include(gmxManageLinearAlgebraLibraries)
654 # Whether GROMACS will really try to compile support for VMD plugins
655 set(GMX_USE_PLUGINS OFF)
658 if(CYGWIN OR NOT WIN32)
659 # Native Windows does not have, nor need dlopen
660 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
661 include(gmxTestdlopen)
662 gmx_test_dlopen(HAVE_DLOPEN)
665 # so, should we use plug-ins?
666 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
669 "Found the ability to use plug-ins when building shared libaries, "
670 "so will compile to use plug-ins (e.g. to read VMD-supported file "
673 if(NOT GMX_VMD_PLUGIN_PATH)
676 set(GMX_USE_PLUGINS ON)
677 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
678 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
682 endif(GMX_LOAD_PLUGINS)
683 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
685 # Link real-time library for POSIX timers. The check for clock_gettime
686 # confirms the linkability of rt.
687 if(HAVE_TIME_H AND HAVE_UNISTD_H AND HAVE_CLOCK_GETTIME)
688 list(APPEND GMX_EXTRA_LIBRARIES rt)
691 # Math and thread libraries must often come after all others when linking...
693 list(APPEND GMX_EXTRA_LIBRARIES m)
696 option(GMX_NACL "Configure for Native Client builds" OFF)
698 list(APPEND GMX_EXTRA_LIBRARIES nosys)
699 set(GMX_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -lnosys")
703 mark_as_advanced(GMX_NACL)
706 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
707 "Path to swindirect.h")
708 include_directories(${COREWRAP_INCLUDE_DIR})
711 option(GMX_BUILD_HELP "Build man pages, HTML help, and completions automatically (requires that compiled binaries can be executed on the build host)" OFF)
712 mark_as_advanced(GMX_BUILD_HELP)
713 if (GMX_BUILD_HELP AND SOURCE_IS_SOURCE_DISTRIBUTION AND
714 "${CMAKE_CURRENT_SOURCE_DIR}" STREQUAL "${CMAKE_CURRENT_BINARY_DIR}")
717 "Rebuilding HTML and man pages is not supported for in-source "
718 "builds from a source distribution. "
719 "Set GMX_BUILD_HELP=OFF or do an out-of-source build to proceed.")
722 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
723 # these are set after everything else
724 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
725 set(CMAKE_C_FLAGS "${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
726 set(CMAKE_CXX_FLAGS "${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}")
727 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
728 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
730 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
731 message("CMAKE_C_FLAGS: ${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
732 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
733 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
734 message("CMAKE_CXX_FLAGS: ${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}")
735 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
736 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
737 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
738 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
742 #Unset all OpenMP flags in case OpenMP was disabled either by the user
743 #or because it was only partially detected (e.g. only for C but not C++ compiler)
744 unset(OpenMP_C_FLAGS CACHE)
745 unset(OpenMP_CXX_FLAGS CACHE)
747 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
748 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
750 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
752 ########################################################################
753 # Specify install locations
754 ########################################################################
755 set(GMX_LIB_INSTALL_DIR lib CACHE STRING
756 "Library installation directory (default: lib)")
757 set(GMX_DATA_INSTALL_DIR gromacs CACHE STRING
758 "Data installation directory under share/ (default: gromacs)")
759 mark_as_advanced(GMX_LIB_INSTALL_DIR GMX_DATA_INSTALL_DIR)
761 set(LIB_INSTALL_DIR ${GMX_INSTALL_PREFIX}${GMX_LIB_INSTALL_DIR})
762 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
763 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/${GMX_DATA_INSTALL_DIR})
764 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
765 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
767 set(GMXLIB_SEARCH_DIR share/${GMX_DATA_INSTALL_DIR}/top)
768 set(GMXLIB_FALLBACK ${CMAKE_INSTALL_PREFIX}/${DATA_INSTALL_DIR}/top)
770 # Binary and library suffix options
771 include(gmxManageSuffixes)
773 ##################################################################
774 # Shared library settings
775 ##################################################################
776 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
777 if(GMX_LIB_INSTALL_DIR STREQUAL "lib")
778 set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
780 set(CMAKE_INSTALL_RPATH "\$ORIGIN/../${GMX_LIB_INSTALL_DIR}")
781 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
783 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
784 set(CMAKE_INSTALL_NAME_DIR "@rpath")
785 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../${GMX_LIB_INSTALL_DIR}")
787 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
791 #COPYING file: Only necessary for binary distributions.
792 #Simpler to always install.
793 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
795 if(GMX_EXTERNAL_BOOST)
796 include_directories(${Boost_INCLUDE_DIRS})
797 set(PKG_CFLAGS "${PKG_CFLAGS} -I${Boost_INCLUDE_DIRS}")
799 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
800 # typeid not supported for minimal internal version
801 # (would add significant amount of code)
802 add_definitions(-DBOOST_NO_TYPEID)
803 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
804 # (from share/template/)
805 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${CMAKE_INSTALL_PREFIX}/${INCL_INSTALL_DIR}/gromacs/external/boost")
806 if (NOT GMX_BUILD_MDRUN_ONLY)
807 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
808 DESTINATION ${INCL_INSTALL_DIR}/gromacs/external/boost
809 COMPONENT development)
816 gmx_test_zlib(HAVE_ZLIB)
817 set(TNG_BUILD_WITH_ZLIB ${HAVE_ZLIB} CACHE BOOL "Build TNG with zlib compression")
818 set(TNG_BUILD_FORTRAN OFF CACHE BOOL "Build Fortran compatible TNG library and examples for testing")
819 set(TNG_BUILD_EXAMPLES OFF CACHE BOOL "Build examples showing usage of the TNG API")
820 set(TNG_BUILD_COMPRESSION_TESTS OFF CACHE BOOL "Build tests of the TNG compression library")
821 set(TNG_BUILD_DOCUMENTATION OFF CACHE BOOL "Use Doxygen to create the HTML based TNG API documentation")
822 set(TNG_BUILD_TEST OFF CACHE BOOL "Build TNG testing binary.")
823 add_subdirectory(${CMAKE_SOURCE_DIR}/src/external/tng_io)
824 set(GMX_TNG_LIBRARIES tng_io)
826 mark_as_advanced(TNG_BUILD_FORTRAN)
827 mark_as_advanced(TNG_BUILD_EXAMPLES)
828 mark_as_advanced(TNG_BUILD_COMPRESSION_TESTS)
829 mark_as_advanced(TNG_BUILD_DOCUMENTATION)
830 mark_as_advanced(TNG_BUILD_TEST)
831 mark_as_advanced(TNG_EXAMPLE_FILES_DIR)
833 if (GMX_BUILD_FOR_COVERAGE)
834 # Code heavy with asserts makes conditional coverage close to useless metric,
835 # as by design most of the false branches are impossible to trigger in
836 # correctly functioning code. And the benefit of testing those that could
837 # be triggered by using an API against its specification isn't usually
839 add_definitions(-DNDEBUG -DBOOST_DISABLE_ASSERTS -DGMX_DISABLE_ASSERTS)
843 # "tests" target builds all the separate test binaries.
844 add_custom_target(tests)
845 # "run-ctest" is an internal target that actually runs the tests.
846 # This is necessary to be able to add separate targets that execute as part
847 # of 'make check', but are ensured to be executed after the actual tests.
848 add_custom_target(run-ctest
849 COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure
850 COMMENT "Running all tests"
852 add_dependencies(run-ctest tests)
853 # "check" target builds and runs all tests.
854 add_custom_target(check DEPENDS run-ctest)
857 if (NOT GMX_BUILD_MDRUN_ONLY)
858 add_subdirectory(doxygen)
859 add_subdirectory(share)
860 add_subdirectory(scripts)
862 add_subdirectory(src)
865 add_subdirectory(tests)
868 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
869 # Don't bother the user after the first configure pass.
870 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
871 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
873 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
875 #######################
877 #######################
879 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
880 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
882 ###########################
883 ADD_CUSTOM_TARGET(uninstall
884 "${CMAKE_COMMAND}" -P
885 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
886 ###########################
888 ########################################################################
890 ########################################################################
892 option(GMX_BUILD_MANUAL "Whether to try to configure to build the PDF manual" OFF)
893 mark_as_advanced(GMX_BUILD_MANUAL)
895 # Make sure we only do detection of manual-building dependencies
896 # when the user opted in for that.
897 add_subdirectory(manual)