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)
100 if(NOT CMAKE_BUILD_TYPE)
101 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
102 # There's no need to offer a user the choice of ThreadSanitizer
103 # Set the possible values of build type for cmake-gui
104 set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
105 "MinSizeRel" "RelWithDebInfo")
106 endif(NOT CMAKE_BUILD_TYPE)
111 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
112 set(CPACK_PACKAGE_VENDOR "gromacs.org")
113 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
114 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
115 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
116 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
117 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
118 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
119 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
120 set(CPACK_SOURCE_INSTALLED_DIRECTORIES "${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")
121 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
123 #must come after all cpack settings!
126 # Set a default valgrind suppression file.
127 # This unfortunately needs to duplicate information from CTest to work as
129 set(MEMORYCHECK_SUPPRESSIONS_FILE
130 "${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp"
132 "File that contains suppressions for the memory checker")
135 set(SOURCE_IS_GIT_REPOSITORY OFF)
136 set(SOURCE_IS_SOURCE_DISTRIBUTION OFF)
137 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
138 set(SOURCE_IS_GIT_REPOSITORY ON)
140 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
141 set(SOURCE_IS_SOURCE_DISTRIBUTION ON)
144 ########################################################################
145 # Check and warn if cache generated on a different host is being reused
146 ########################################################################
148 execute_process(COMMAND hostname
149 OUTPUT_VARIABLE TMP_HOSTNAME
150 OUTPUT_STRIP_TRAILING_WHITESPACE)
151 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
153 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
154 is being reused! This could lead to inconsitencies; therefore, it is
155 recommended to regenerate the cache!")
157 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
158 "Hostname of the machine where the cache was generated.")
161 ########################################################################
162 # User input options #
163 ########################################################################
164 include(gmxOptionUtilities)
166 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
168 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
169 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
170 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
171 gmx_dependent_option(
173 "Enable MPI_IN_PLACE for MPIs that have it defined"
176 mark_as_advanced(GMX_MPI_IN_PLACE)
177 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
178 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
179 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
180 mark_as_advanced(GMX_FAHCORE)
182 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
183 mark_as_advanced(GMX_COOL_QUOTES)
184 gmx_add_cache_dependency(GMX_COOL_QUOTES BOOL "NOT GMX_FAHCORE" OFF)
186 # decide on GPU settings based on user-settings and GPU/CUDA detection
187 include(gmxManageGPU)
189 # Detect the architecture the compiler is targetting, detect
190 # SIMD instructions possibilities on that hardware, suggest SIMD instruction set
191 # to use if none is specified, and populate the cache option for CPU
193 include(gmxDetectTargetArchitecture)
194 gmx_detect_target_architecture()
196 if(GMX_CPU_ACCELERATION)
197 # Stay compatible with old Jenkins command line options for specific SIMD acceleration
198 set(GMX_SIMD "${GMX_CPU_ACCELERATION}" CACHE STRING "SIMD instruction set level and compiler optimization" FORCE)
199 endif(GMX_CPU_ACCELERATION)
201 if(NOT GMX_TARGET_MIC)
202 include(gmxDetectSimd)
203 gmx_detect_simd(GMX_SUGGESTED_SIMD)
205 set(GMX_SUGGESTED_SIMD "None")
208 gmx_option_multichoice(
210 "SIMD instruction set for CPU kernels and compiler optimization"
211 "${GMX_SUGGESTED_SIMD}"
212 None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 IBM_QPX Sparc64_HPC_ACE Reference)
214 gmx_option_multichoice(
218 fftw3 mkl "fftpack[built-in]")
219 gmx_dependent_option(
221 "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack."
223 "GMX_FFT_LIBRARY STREQUAL FFTW3")
224 gmx_dependent_option(
225 GMX_DISABLE_FFTW_MEASURE
226 "Do not optimize FFTW setups (not needed with SSE)"
228 "GMX_FFT_LIBRARY STREQUAL FFTW3")
229 mark_as_advanced(GMX_BUILD_OWN_FFTW)
230 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
232 gmx_option_multichoice(
234 "QM package for QM/MM"
236 none gaussian mopac gamess orca)
238 gmx_dependent_cache_variable(GMX_SIMD_REF_FLOAT_WIDTH "Reference SIMD single precision width" STRING "4" "GMX_SIMD STREQUAL REFERENCE")
239 gmx_dependent_cache_variable(GMX_SIMD_REF_DOUBLE_WIDTH "Reference SIMD double precision width" STRING "2" "GMX_SIMD STREQUAL REFERENCE")
241 # This should be moved to a separate NBNXN cmake module when that code is cleaned up and modularized
243 if("${GMX_SIMD}" STREQUAL "REFERENCE")
245 set(KERNEL_WIDTH ${GMX_SIMD_REF_DOUBLE_WIDTH})
247 set(KERNEL_WIDTH ${GMX_SIMD_REF_FLOAT_WIDTH})
251 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
252 mark_as_advanced(GMX_BROKEN_CALLOC)
253 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
254 mark_as_advanced(GMX_LOAD_PLUGINS)
256 option(GMX_GPU "Enable GPU acceleration" ON)
257 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
259 option(GMX_USE_TNG "Use the TNG library for trajectory I/O" ON)
261 option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY})
262 mark_as_advanced(GMX_GIT_VERSION_INFO)
265 option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON)
267 option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
269 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
270 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
272 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
273 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
275 option(GMX_BUILD_FOR_COVERAGE
276 "Tune build for better code coverage metrics (e.g., disable asserts)"
278 mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
281 ######################################################################
282 # Detect OpenMP support
283 ######################################################################
284 # The OpenMP detection _must_ come before tests for other CFLAGS.
285 include(gmxManageOpenMP)
289 ######################################################################
291 # These need to be done early (before further tests).
292 #####################################################################
294 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
295 # are used with permission from CMake v2.8.9 so that GROMACS can detect
296 # invalid options with the Intel Compilers.
297 # These files should be removed from the source tree when a CMake version that
298 # includes the features in question becomes required for building GROMACS.
299 include(CheckCCompilerFlag)
300 include(CheckCXXCompilerFlag)
306 # This variable should be used for additional compiler flags which are not
307 # generated in gmxCFlags nor are SIMD or MPI related.
308 set(EXTRA_C_FLAGS "")
309 set(EXTRA_CXX_FLAGS "")
311 # Run through a number of tests for buggy compilers and other issues
312 include(gmxTestCompilerProblems)
313 gmx_test_compiler_problems()
318 add_definitions(-DGMX_DOUBLE)
319 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
321 if(GMX_SOFTWARE_INVSQRT)
322 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
323 endif(GMX_SOFTWARE_INVSQRT)
327 ########################################################################
328 # Basic system tests (standard libraries, headers, functions, types) #
329 ########################################################################
330 include(CheckIncludeFiles)
331 include(CheckIncludeFileCXX)
332 check_include_files(unistd.h HAVE_UNISTD_H)
333 check_include_files(pwd.h HAVE_PWD_H)
334 check_include_files(dirent.h HAVE_DIRENT_H)
335 check_include_files(time.h HAVE_TIME_H)
336 check_include_files(sys/time.h HAVE_SYS_TIME_H)
337 check_include_files(io.h HAVE_IO_H)
338 check_include_files(sched.h HAVE_SCHED_H)
340 check_include_files(regex.h HAVE_POSIX_REGEX)
341 check_include_file_cxx(regex HAVE_CXX11_REGEX)
342 # TODO: It could be nice to inform the user if no regex support is found,
343 # as selections won't be fully functional.
345 include(CheckFunctionExists)
346 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
347 check_function_exists(memalign HAVE_MEMALIGN)
348 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
349 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
350 check_function_exists(fsync HAVE_FSYNC)
351 check_function_exists(_fileno HAVE__FILENO)
352 check_function_exists(fileno HAVE_FILENO)
353 check_function_exists(_commit HAVE__COMMIT)
354 check_function_exists(sigaction HAVE_SIGACTION)
355 check_function_exists(sysconf HAVE_SYSCONF)
356 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
357 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
358 check_function_exists(rsqrt HAVE_RSQRT)
359 check_function_exists(rsqrtf HAVE_RSQRTF)
360 check_function_exists(sqrtf HAVE_SQRTF)
362 include(CheckLibraryExists)
363 check_library_exists(m sqrt "" HAVE_LIBM)
364 check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME)
366 include(TestBigEndian)
367 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
369 # Management of GROMACS options for specific toolchains should go
370 # here. Because the initial settings for some of the main options have
371 # already happened, but things like library detection and MPI compiler
372 # feature detection have not, the docstrings for any over-rides of
373 # GROMACS defaults or user settings will make sense. Also, any
374 # toolchain-related reasons for choosing whether to detect various
375 # things can be sorted out now, before the detection takes place.
376 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
377 include(gmxManageBlueGene)
380 ########################################################################
381 #Process MPI settings
382 ########################################################################
383 include(gmxManageMPI)
386 ########################################################################
387 #Process shared/static library settings
388 ########################################################################
389 include(gmxManageSharedLibraries)
392 ########################################################################
393 # Find external packages #
394 ########################################################################
396 # Unconditionally find the package, as it is also required for unit
397 # tests. This exports LIBXML2_FOUND, which we should not use because
398 # it does not tell us that linking will succeed. Instead, we test that
400 find_package(LibXml2)
401 include(gmxTestLibXml2)
402 gmx_test_libxml2(HAVE_LIBXML2)
403 option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${HAVE_LIBXML2})
405 mark_as_advanced(GMX_XML)
406 # Don't actually do anything, since libxml2 is currently not used by libgromacs
407 #if(GMX_XML AND NOT HAVE_LIBXML2)
408 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
411 # include_directories(${LIBXML2_INCLUDE_DIR})
412 # set(PKG_XML libxml-2.0)
413 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
416 option(GMX_GSL "Add support for gsl" OFF)
421 include_directories(${GSL_INCLUDE_DIR})
427 option(GMX_X11 "Use X window system" OFF)
430 # X11 includes/libraries are only set in the ngmx subdirectory!
433 "X11 include files and/or libraries were not found. "
434 "Set GMX_X11=OFF to compile without X11 support. "
435 "gmx view will not be available.")
437 include_directories(${X11_INCLUDE_DIR})
441 set(THREAD_MPI_LIB thread_mpi)
442 # Enable core threading facilities
443 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders")
444 # Enable tMPI C++ support
447 # enable MPI functions
449 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
451 set(MPI_IN_PLACE_EXISTS 1)
452 endif(GMX_THREAD_MPI)
453 tmpi_get_source_list(THREAD_MPI_SRC)
454 # If atomics are manually disabled a define is needed because atomics.h doesn't depend on config.h
455 if (TMPI_ATOMICS_DISABLED)
456 add_definitions(-DTMPI_ATOMICS_DISABLED)
460 # now that we have detected the dependencies, do the second configure pass
468 if(WIN32 AND NOT CYGWIN)
469 set(GMX_NATIVE_WINDOWS 1)
470 # This makes windows.h not declare min/max as macros that would break
471 # C++ code using std::min/std::max.
472 add_definitions(-DNOMINMAX)
475 # only bother with finding git and using version.h if the source is a git repo
476 if(GMX_GIT_VERSION_INFO)
477 if (NOT SOURCE_IS_GIT_REPOSITORY)
479 "Cannot generate git version information from source tree not under git. "
480 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
482 # We need at least git v1.5.3 be able to parse git's date output. If not
483 # found or the version is too small, we can't generate version information.
486 if(NOT GIT_FOUND OR GIT_VERSION_STRING VERSION_LESS "1.5.3")
488 "No compatible git version found (>= 1.5.3 required). "
489 "Won't be able to generate development version information. "
490 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
494 # Detect boost unless GMX_EXTERNAL_BOOST is explicitly OFF
495 # Used for default if GMX_EXTERNAL_BOOST is not defined (first CMake pass)
496 if(NOT DEFINED GMX_EXTERNAL_BOOST OR GMX_EXTERNAL_BOOST)
497 find_package(Boost 1.44.0)
498 if(Boost_FOUND AND Boost_VERSION VERSION_LESS "104400")
499 set(Boost_FOUND FALSE)
501 # Print the notification only on first run, when determining the default
502 if(NOT DEFINED GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
503 message("Boost >= 1.44 not found. Using minimal internal version. "
504 "This may cause trouble if you plan on compiling/linking other "
505 "software that uses Boost against Gromacs.")
508 option(GMX_EXTERNAL_BOOST "Use external Boost instead of minimal built-in version"
510 if(GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
512 "Boost >= 1.44 not found. "
513 "You can set GMX_EXTERNAL_BOOST=OFF to compile against minimal "
514 "version of Boost included with Gromacs.")
517 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ${HAVE_LIBXML2})
518 mark_as_advanced(GMX_BUILD_UNITTESTS)
519 gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF)
520 if (GMX_BUILD_UNITTESTS AND NOT HAVE_LIBXML2)
522 "Cannot build unit tests without libxml2. "
523 "Either set GMX_BUILD_UNITTESTS=OFF or tell CMake how to find a working version of libxml2.")
526 ########################################################################
527 # Generate development version info for cache
528 ########################################################################
529 # set(GEN_VERSION_INFO_INTERNAL "ON")
530 # include(gmxGenerateVersionString)
532 ########################################################################
533 # Our own GROMACS tests
534 ########################################################################
536 add_definitions( -DHAVE_CONFIG_H )
537 include_directories(${CMAKE_SOURCE_DIR}/src)
538 # Required for config.h, maybe should only be set in src/CMakeLists.txt
539 include_directories(${CMAKE_BINARY_DIR}/src)
540 # Required for gmx_header_config_gen.h to be found before installation
541 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
542 # Required for now to make old code compile
543 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
545 include(gmxTestInlineASM)
546 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
548 include(gmxSetBuildInformation)
549 gmx_set_build_information()
551 # - the build system's CPU supports it
552 # - the acceleration is set to AVX as all AVX-capable CPUs support AVX (which
553 # at this point means that the user set it).
554 # Note: it's better to not use the later set value of GMX_SIMD because
555 # it reflects the system's capability of both compiling and running AVX code.
556 # TODO: After merge with 5.0 one could implement a cache variable dependency
557 # such that GMX_USE_RDTSCP can change if GMX_CPU_ACCELERATION is changed to AVX
558 # after the first cmake pass.
559 if (BUILD_CPU_FEATURES MATCHES "rdtscp" OR GMX_SIMD MATCHES "AVX")
560 set(GMX_USE_RDTSCP_DEFAULT_VALUE ON)
562 set(GMX_USE_RDTSCP_DEFAULT_VALUE OFF)
564 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)" ${GMX_USE_RDTSCP_DEFAULT_VALUE})
565 mark_as_advanced(GMX_USE_RDTSCP)
570 include(gmxTestFloatFormat)
571 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
572 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
573 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
575 include(gmxTestLargeFiles)
576 gmx_test_large_files(GMX_LARGEFILES)
578 include(gmxTestSignal)
579 gmx_test_sigusr1(HAVE_SIGUSR1)
581 include(gmxTestInline)
582 gmx_test_inline(INLINE_KEYWORD)
584 include(gmxTestRestrict)
585 gmx_test_restrict(RESTRICT_KEYWORD)
587 include(gmxTestPipes)
588 gmx_test_pipes(HAVE_PIPES)
590 include(gmxTestIsfinite)
591 gmx_test_isfinite(HAVE_ISFINITE)
592 gmx_test__isfinite(HAVE__ISFINITE)
593 gmx_test__finite(HAVE__FINITE)
595 include(gmxTestCXX11)
596 gmx_test_cxx11(GMX_CXX11_SUPPORTED GMX_CXX11_FLAGS)
597 include(CMakeDependentOption)
598 # nvcc does not support C++11 flags, so with GPUs we prefer to skip C++11 flags
599 # entirely to keep the compilation environment uniform.
600 cmake_dependent_option(GMX_CXX11
602 ON "GMX_CXX11_SUPPORTED AND NOT GMX_GPU" OFF)
603 mark_as_advanced(GMX_CXX11)
605 set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} ${GMX_CXX11_FLAGS}")
610 gmx_test_xdr(GMX_SYSTEM_XDR)
611 if(NOT GMX_SYSTEM_XDR)
612 set(GMX_INTERNAL_XDR 1)
613 endif(NOT GMX_SYSTEM_XDR)
616 ##################################################
617 # Process SIMD instruction settings
618 ##################################################
619 # This checks what flags to add in order to
620 # support the SIMD instructions we need, and sets
621 # correct defines for the SIMD instructions supported.
626 # Process QM/MM Settings
627 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
628 set(GMX_QMMM_GAUSSIAN 1)
629 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
630 set(GMX_QMMM_MOPAC 1)
631 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
632 set(GMX_QMMM_GAMESS 1)
633 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
635 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
638 gmx_invalid_option_value(GMX_QMMM_PROGRAM)
642 ##################################################
643 # Process FFT library settings
644 ##################################################
645 include(gmxManageFFTLibraries)
648 include(gmxManageLinearAlgebraLibraries)
650 # Whether GROMACS will really try to compile support for VMD plugins
651 set(GMX_USE_PLUGINS OFF)
654 if(CYGWIN OR NOT WIN32)
655 # Native Windows does not have, nor need dlopen
656 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
657 include(gmxTestdlopen)
658 gmx_test_dlopen(HAVE_DLOPEN)
661 # so, should we use plug-ins?
662 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
665 "Found the ability to use plug-ins when building shared libaries, "
666 "so will compile to use plug-ins (e.g. to read VMD-supported file "
669 if(NOT GMX_VMD_PLUGIN_PATH)
672 set(GMX_USE_PLUGINS ON)
673 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
674 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
678 endif(GMX_LOAD_PLUGINS)
679 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
681 # Link real-time library for POSIX timers. The check for clock_gettime
682 # confirms the linkability of rt.
683 if(HAVE_TIME_H AND HAVE_UNISTD_H AND HAVE_CLOCK_GETTIME)
684 list(APPEND GMX_EXTRA_LIBRARIES rt)
687 # Math and thread libraries must often come after all others when linking...
689 list(APPEND GMX_EXTRA_LIBRARIES m)
692 option(GMX_NACL "Configure for Native Client builds" OFF)
694 list(APPEND GMX_EXTRA_LIBRARIES nosys)
695 set(GMX_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -lnosys")
699 mark_as_advanced(GMX_NACL)
702 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
703 "Path to swindirect.h")
704 include_directories(${COREWRAP_INCLUDE_DIR})
707 option(GMX_BUILD_HELP "Build man pages, HTML help, and completions automatically (requires that compiled binaries can be executed on the build host)" OFF)
708 mark_as_advanced(GMX_BUILD_HELP)
709 if (GMX_BUILD_HELP AND SOURCE_IS_SOURCE_DISTRIBUTION AND
710 "${CMAKE_CURRENT_SOURCE_DIR}" STREQUAL "${CMAKE_CURRENT_BINARY_DIR}")
713 "Rebuilding HTML and man pages is not supported for in-source "
714 "builds from a source distribution. "
715 "Set GMX_BUILD_HELP=OFF or do an out-of-source build to proceed.")
718 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
719 # these are set after everything else
720 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
721 set(CMAKE_C_FLAGS "${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
722 set(CMAKE_CXX_FLAGS "${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}")
723 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
724 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
726 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
727 message("CMAKE_C_FLAGS: ${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
728 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
729 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
730 message("CMAKE_CXX_FLAGS: ${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}")
731 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
732 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
733 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
734 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
738 #Unset all OpenMP flags in case OpenMP was disabled either by the user
739 #or because it was only partially detected (e.g. only for C but not C++ compiler)
740 unset(OpenMP_C_FLAGS CACHE)
741 unset(OpenMP_CXX_FLAGS CACHE)
743 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
744 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
746 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
748 ########################################################################
749 # Specify install locations
750 ########################################################################
751 set(GMX_LIB_INSTALL_DIR lib CACHE STRING
752 "Library installation directory (default: lib)")
753 set(GMX_DATA_INSTALL_DIR gromacs CACHE STRING
754 "Data installation directory under share/ (default: gromacs)")
755 mark_as_advanced(GMX_LIB_INSTALL_DIR GMX_DATA_INSTALL_DIR)
757 set(LIB_INSTALL_DIR ${GMX_INSTALL_PREFIX}${GMX_LIB_INSTALL_DIR})
758 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
759 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/${GMX_DATA_INSTALL_DIR})
760 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
761 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
763 set(GMXLIB_SEARCH_DIR share/${GMX_DATA_INSTALL_DIR}/top)
764 set(GMXLIB_FALLBACK ${CMAKE_INSTALL_PREFIX}/${DATA_INSTALL_DIR}/top)
766 # Binary and library suffix options
767 include(gmxManageSuffixes)
769 ##################################################################
770 # Shared library settings
771 ##################################################################
772 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
773 if(GMX_LIB_INSTALL_DIR STREQUAL "lib")
774 set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
776 set(CMAKE_INSTALL_RPATH "\$ORIGIN/../${GMX_LIB_INSTALL_DIR}")
777 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
779 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
780 set(CMAKE_INSTALL_NAME_DIR "@rpath")
781 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../${GMX_LIB_INSTALL_DIR}")
783 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
787 #COPYING file: Only necessary for binary distributions.
788 #Simpler to always install.
789 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
791 if(GMX_EXTERNAL_BOOST)
792 include_directories(${Boost_INCLUDE_DIRS})
793 set(PKG_CFLAGS "${PKG_CFLAGS} -I${Boost_INCLUDE_DIRS}")
795 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
796 # typeid not supported for minimal internal version
797 # (would add significant amount of code)
798 add_definitions(-DBOOST_NO_TYPEID)
799 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
800 # (from share/template/)
801 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${CMAKE_INSTALL_PREFIX}/${INCL_INSTALL_DIR}/gromacs/external/boost")
802 if (NOT GMX_BUILD_MDRUN_ONLY)
803 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
804 DESTINATION ${INCL_INSTALL_DIR}/gromacs/external/boost
805 COMPONENT development)
812 gmx_test_zlib(HAVE_ZLIB)
813 set(TNG_BUILD_WITH_ZLIB ${HAVE_ZLIB} CACHE BOOL "Build TNG with zlib compression")
814 set(TNG_BUILD_FORTRAN OFF CACHE BOOL "Build Fortran compatible TNG library and examples for testing")
815 set(TNG_BUILD_EXAMPLES OFF CACHE BOOL "Build examples showing usage of the TNG API")
816 set(TNG_BUILD_COMPRESSION_TESTS OFF CACHE BOOL "Build tests of the TNG compression library")
817 set(TNG_BUILD_DOCUMENTATION OFF CACHE BOOL "Use Doxygen to create the HTML based TNG API documentation")
818 set(TNG_BUILD_TEST OFF CACHE BOOL "Build TNG testing binary.")
819 add_subdirectory(${CMAKE_SOURCE_DIR}/src/external/tng_io)
820 set(GMX_TNG_LIBRARIES tng_io)
822 mark_as_advanced(TNG_BUILD_FORTRAN)
823 mark_as_advanced(TNG_BUILD_EXAMPLES)
824 mark_as_advanced(TNG_BUILD_COMPRESSION_TESTS)
825 mark_as_advanced(TNG_BUILD_DOCUMENTATION)
826 mark_as_advanced(TNG_BUILD_TEST)
827 mark_as_advanced(TNG_EXAMPLE_FILES_DIR)
829 if (GMX_BUILD_FOR_COVERAGE)
830 # Code heavy with asserts makes conditional coverage close to useless metric,
831 # as by design most of the false branches are impossible to trigger in
832 # correctly functioning code. And the benefit of testing those that could
833 # be triggered by using an API against its specification isn't usually
835 add_definitions(-DNDEBUG -DBOOST_DISABLE_ASSERTS -DGMX_DISABLE_ASSERTS)
839 # "tests" target builds all the separate test binaries.
840 add_custom_target(tests)
841 # "run-ctest" is an internal target that actually runs the tests.
842 # This is necessary to be able to add separate targets that execute as part
843 # of 'make check', but are ensured to be executed after the actual tests.
844 add_custom_target(run-ctest
845 COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure
846 COMMENT "Running all tests"
848 add_dependencies(run-ctest tests)
849 # "check" target builds and runs all tests.
850 add_custom_target(check DEPENDS run-ctest)
853 if (NOT GMX_BUILD_MDRUN_ONLY)
854 add_subdirectory(doxygen)
855 add_subdirectory(share)
856 add_subdirectory(scripts)
858 add_subdirectory(src)
861 add_subdirectory(tests)
864 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
865 # Don't bother the user after the first configure pass.
866 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
867 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
869 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
871 #######################
873 #######################
875 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
876 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
878 ###########################
879 ADD_CUSTOM_TARGET(uninstall
880 "${CMAKE_COMMAND}" -P
881 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
882 ###########################
884 ########################################################################
886 ########################################################################
888 option(GMX_BUILD_MANUAL "Whether to try to configure to build the PDF manual" OFF)
889 mark_as_advanced(GMX_BUILD_MANUAL)
891 # Make sure we only do detection of manual-building dependencies
892 # when the user opted in for that.
893 add_subdirectory(manual)