2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2009,2010,2011,2012,2013, by the GROMACS development team, led by
5 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 # and including many others, as listed in the AUTHORS file in the
7 # top-level source directory and at http://www.gromacs.org.
9 # GROMACS is free software; you can redistribute it and/or
10 # modify it under the terms of the GNU Lesser General Public License
11 # as published by the Free Software Foundation; either version 2.1
12 # of the License, or (at your option) any later version.
14 # GROMACS is distributed in the hope that it will be useful,
15 # but WITHOUT ANY WARRANTY; without even the implied warranty of
16 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 # Lesser General Public License for more details.
19 # You should have received a copy of the GNU Lesser General Public
20 # License along with GROMACS; if not, see
21 # http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 # If you want to redistribute modifications to GROMACS, please
25 # consider that scientific software is very special. Version
26 # control is crucial - bugs must be traceable. We will be happy to
27 # consider code for inclusion in the official distribution, but
28 # derived work must not be called official GROMACS. Details are found
29 # in the README & COPYING files - if they are missing, get the
30 # official version at http://www.gromacs.org.
32 # To help us fund GROMACS development, we humbly ask that you cite
33 # the research papers on the package. Check out http://www.gromacs.org.
35 cmake_minimum_required(VERSION 2.8.8)
37 # CMake modules/macros are in a subdirectory to keep this file cleaner
38 # This needs to be set before project() in order to pick up toolchain files
39 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
43 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
44 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
45 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
47 # PROJECT_VERSION should have the following structure:
48 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
50 # The "-dev" suffix is important to keep because it makes possible to distinguish
51 # between a build from official release and a build from git release branch on a
52 # machine with no git.
54 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
55 set(PROJECT_VERSION "5.0-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 "4.6.4")
61 set(CUSTOM_VERSION_STRING ""
62 CACHE STRING "Custom version string (if empty, use hard-coded default)")
63 mark_as_advanced(CUSTOM_VERSION_STRING)
64 if (CUSTOM_VERSION_STRING)
65 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
66 endif (CUSTOM_VERSION_STRING)
68 # It is a bit irritating, but this has to be set separately for now!
69 SET(CPACK_PACKAGE_VERSION_MAJOR "5")
70 SET(CPACK_PACKAGE_VERSION_MINOR "0")
71 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
73 # The numerical gromacs version. It is 40600 for 4.6.0.
74 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
76 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
77 if(CPACK_PACKAGE_VERSION_PATCH)
79 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
82 # The API version tracks the numerical Gromacs version (for now).
83 # It is potentially different from the Gromacs version in the future, if
84 # the programs/libraries diverge from the presumably more stable API.
85 # The #define GMX_API_VERSION in version.h is set to this value to
86 # provide backward compatibility of software written against the Gromacs API.
87 set(API_VERSION ${NUM_VERSION})
89 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
90 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
93 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
94 mark_as_advanced(GMX_INSTALL_PREFIX)
96 include(gmxBuildTypeReference)
98 if(NOT CMAKE_BUILD_TYPE)
99 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
100 # Set the possible values of build type for cmake-gui
101 set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
102 "MinSizeRel" "RelWithDebInfo")
103 endif(NOT CMAKE_BUILD_TYPE)
108 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
109 set(CPACK_PACKAGE_VENDOR "gromacs.org")
110 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
111 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
112 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
113 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
114 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
115 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
116 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
117 set(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/share/man;share/man")
118 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
120 #must come after all cpack settings!
123 # Set a default valgrind suppression file.
124 # This unfortunately needs to duplicate information from CTest to work as
126 set(MEMORYCHECK_SUPPRESSIONS_FILE
127 "${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp"
129 "File that contains suppressions for the memory checker")
132 set(SOURCE_IS_GIT_REPOSITORY OFF)
133 set(SOURCE_IS_SOURCE_DISTRIBUTION OFF)
134 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
135 set(SOURCE_IS_GIT_REPOSITORY ON)
137 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
138 set(SOURCE_IS_SOURCE_DISTRIBUTION ON)
141 ########################################################################
142 # Check and warn if cache generated on a different host is being reused
143 ########################################################################
145 execute_process(COMMAND hostname
146 OUTPUT_VARIABLE TMP_HOSTNAME
147 OUTPUT_STRIP_TRAILING_WHITESPACE)
148 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
150 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
151 is being reused! This could lead to inconsitencies; therefore, it is
152 recommended to regenerate the cache!")
154 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
155 "Hostname of the machine where the cache was generated.")
158 ########################################################################
159 # User input options #
160 ########################################################################
161 include(gmxOptionUtilities)
163 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
165 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
166 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
167 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
168 gmx_dependent_option(
170 "Enable MPI_IN_PLACE for MPIs that have it defined"
173 mark_as_advanced(GMX_MPI_IN_PLACE)
174 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
175 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
176 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
177 mark_as_advanced(GMX_FAHCORE)
179 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
180 mark_as_advanced(GMX_COOL_QUOTES)
181 gmx_add_cache_dependency(GMX_COOL_QUOTES BOOL "NOT GMX_FAHCORE" OFF)
183 # decide on GPU settings based on user-settings and GPU/CUDA detection
184 include(gmxManageGPU)
186 # Detect the architecture the compiler is targetting, detect
187 # acceleration possibilities on that hardware, suggest an acceleration
188 # to use if none is specified, and populate the cache option for CPU
190 include(gmxDetectTargetArchitecture)
191 gmx_detect_target_architecture()
192 include(gmxDetectAcceleration)
193 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
195 gmx_option_multichoice(
197 "Acceleration for CPU kernels and compiler optimization"
198 "${GMX_SUGGESTED_CPU_ACCELERATION}"
199 None SSE2 SSE4.1 AVX_128_FMA AVX_256 IBM_QPX Sparc64_HPC_ACE)
201 gmx_option_multichoice(
205 fftw3 mkl "fftpack[built-in]")
206 gmx_dependent_option(
208 "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack."
210 "GMX_FFT_LIBRARY STREQUAL FFTW3")
211 gmx_dependent_option(
212 GMX_DISABLE_FFTW_MEASURE
213 "Do not optimize FFTW setups (not needed with SSE)"
215 "GMX_FFT_LIBRARY STREQUAL FFTW3")
216 mark_as_advanced(GMX_BUILD_OWN_FFTW)
217 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
219 gmx_option_multichoice(
221 "QM package for QM/MM"
223 none gaussian mopac gamess orca)
225 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
226 mark_as_advanced(GMX_BROKEN_CALLOC)
227 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
228 mark_as_advanced(GMX_LOAD_PLUGINS)
230 option(GMX_GPU "Enable GPU acceleration" ON)
231 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
233 option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY})
234 mark_as_advanced(GMX_GIT_VERSION_INFO)
237 option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON)
239 option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
241 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
242 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
244 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
245 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
247 option(GMX_BUILD_FOR_COVERAGE
248 "Tune build for better code coverage metrics (e.g., disable asserts)"
250 mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
252 ######################################################################
254 # These need to be done early (before further tests).
255 #####################################################################
257 # Warn if C and C++ compilers do not match
258 if(NOT "${CMAKE_C_COMPILER_ID}" STREQUAL "${CMAKE_CXX_COMPILER_ID}")
259 message(WARNING "The ids of the C and C++ compilers do not match (respectively ${CMAKE_C_COMPILER_ID} and ${CMAKE_CXX_COMPILER_ID}). Note that mixing different C/C++ compilers can cause problems!")
261 if(NOT "${CMAKE_C_COMPILER_VERSION}" STREQUAL "${CMAKE_CXX_COMPILER_VERSION}")
262 message(WARNING "The versions of the C and C++ compilers do not match (respectively ${CMAKE_C_COMPILER_VERSION} and ${CMAKE_CXX_COMPILER_VERSION}). Note that mixing different C/C++ compilers can cause problems!")
265 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
266 # are used with permission from CMake v2.8.9 so that GROMACS can detect
267 # invalid options with the Intel Compilers.
268 # These files should be removed from the source tree when a CMake version that
269 # includes the features in question becomes required for building GROMACS.
270 include(CheckCCompilerFlag)
271 include(CheckCXXCompilerFlag)
273 # First exclude compilers known to not work with OpenMP although claim to support it:
274 # gcc 4.2.1 and gcc-llvm 4.2.1 (also claims to be 4.2.1) on Mac OS X
275 # This fixes redmine 900 and needs to run before OpenMP flags are set below.
276 if (CMAKE_SYSTEM_NAME STREQUAL "Darwin" AND
277 (CMAKE_COMPILER_IS_GNUCC AND CMAKE_C_COMPILER_VERSION AND CMAKE_C_COMPILER_VERSION VERSION_LESS 4.3))
278 message(STATUS "OpenMP multithreading not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled")
279 set(GMX_OPENMP OFF CACHE BOOL
280 "OpenMP multithreading not not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled!" FORCE)
283 # OpenMP check must come before other CFLAGS!
287 # CMake on Windows doesn't support linker flags passed to target_link_libraries
288 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
289 if(NOT (WIN32 AND NOT CYGWIN))
290 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP AND NOT APPLE)
291 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
292 set(OpenMP_SHARED_LINKER_FLAGS "")
294 # Only set a linker flag if the user didn't set them manually
295 if(NOT DEFINED OpenMP_LINKER_FLAGS)
296 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
298 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
299 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
305 "The compiler you are using does not support OpenMP parallelism. This might hurt your performance a lot, in particular with GPUs. Try using a more recent version, or a different compiler. For now, we are proceeding by turning off OpenMP.")
306 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
314 # This variable should be used for additional compiler flags which are not
315 # generated in gmxCFlags nor are acceleration or MPI related.
316 set(EXTRA_C_FLAGS "")
317 set(EXTRA_CXX_FLAGS "")
319 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
320 # Detect here whether applying a workaround is needed and will apply it later
321 # on the affected files.
322 include(gmxGCC44O3BugWorkaround)
323 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
325 # clang 3.0 is buggy for some unknown reason detected during adding
326 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
327 # that is, we should replace these tests with a compiler feature test,
328 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
330 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
331 # the compiler version for us. So we need a manual check for clang 3.0.
332 include(gmxDetectClang30)
333 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
334 if(COMPILER_IS_CLANG_3_0)
335 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
338 # clang <=3.2 contains a bug that causes incorrect code to be generated for the
339 # vfmaddps instruction and therefore the bug is triggered with AVX_128_FMA.
340 # (see: http://llvm.org/bugs/show_bug.cgi?id=15040).
341 # We can work around this by not using the integrated assembler (except on OS X
342 # which has an outdated assembler that does not support AVX instructions).
343 if (${CMAKE_C_COMPILER_ID} MATCHES "Clang" AND CMAKE_C_COMPILER_VERSION VERSION_LESS "3.3")
344 set(GMX_USE_CLANG_C_FMA_BUG_WORKAROUND TRUE)
346 if (${CMAKE_CXX_COMPILER_ID} MATCHES "Clang" AND CMAKE_CXX_COMPILER_VERSION VERSION_LESS "3.3")
347 set(GMX_USE_CLANG_CXX_FMA_BUG_WORKAROUND TRUE)
350 if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
351 message(WARNING "All tested PGI compiler versions (up to 12.9.0) generate binaries which produce incorrect results, or even fail to compile Gromacs. Highly recommended to use a different compiler. If you choose to use PGI, make sure to run the regressiontests.")
354 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND CMAKE_C_COMPILER_VERSION VERSION_LESS "12.0.0")
355 message(WARNING "Intel compilers before 12.0.0 are not routinely tested, so there may be problems. Version 11.1 with SSE4.1 is known to produce incorrect results. It is highly recommended to use a more up-to-date compiler. If you choose to use this version, make sure you run the regressiontests.")
360 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
362 if(GMX_SOFTWARE_INVSQRT)
363 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
364 endif(GMX_SOFTWARE_INVSQRT)
368 ########################################################################
369 # Basic system tests (standard libraries, headers, functions, types) #
370 ########################################################################
371 include(CheckIncludeFiles)
372 include(CheckIncludeFileCXX)
373 check_include_files(unistd.h HAVE_UNISTD_H)
374 check_include_files(pwd.h HAVE_PWD_H)
375 check_include_files(dirent.h HAVE_DIRENT_H)
376 check_include_files(time.h HAVE_TIME_H)
377 check_include_files(sys/time.h HAVE_SYS_TIME_H)
378 check_include_files(io.h HAVE_IO_H)
379 check_include_files(sched.h HAVE_SCHED_H)
381 check_include_files(regex.h HAVE_POSIX_REGEX)
382 check_include_file_cxx(regex HAVE_CXX11_REGEX)
383 # TODO: It could be nice to inform the user if no regex support is found,
384 # as selections won't be fully functional.
386 include(CheckFunctionExists)
387 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
388 check_function_exists(memalign HAVE_MEMALIGN)
389 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
390 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
391 check_function_exists(fsync HAVE_FSYNC)
392 check_function_exists(_fileno HAVE__FILENO)
393 check_function_exists(fileno HAVE_FILENO)
394 check_function_exists(_commit HAVE__COMMIT)
395 check_function_exists(sigaction HAVE_SIGACTION)
396 check_function_exists(sysconf HAVE_SYSCONF)
397 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
398 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
399 check_function_exists(rsqrt HAVE_RSQRT)
400 check_function_exists(rsqrtf HAVE_RSQRTF)
401 check_function_exists(sqrtf HAVE_SQRTF)
403 include(CheckLibraryExists)
404 check_library_exists(m sqrt "" HAVE_LIBM)
405 check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME)
408 include(CheckTypeSize)
410 check_type_size("int" SIZEOF_INT)
411 check_type_size("long int" SIZEOF_LONG_INT)
412 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
413 check_type_size("off_t" SIZEOF_OFF_T)
414 check_type_size("void *" SIZEOF_VOIDP)
416 include(TestBigEndian)
417 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
419 # Management of GROMACS options for specific toolchains should go
420 # here. Because the initial settings for some of the main options have
421 # already happened, but things like library detection and MPI compiler
422 # feature detection have not, the docstrings for any over-rides of
423 # GROMACS defaults or user settings will make sense. Also, any
424 # toolchain-related reasons for choosing whether to detect various
425 # things can be sorted out now, before the detection takes place.
426 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
427 include(gmxManageBlueGene)
430 ########################################################################
431 #Process MPI settings
432 ########################################################################
433 include(gmxManageMPI)
435 ########################################################################
436 # Shared/static library settings
437 ########################################################################
438 # Determine the defaults (this block has no effect if the variables have
440 if(APPLE OR CYGWIN OR ${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD")
441 # Maybe Solaris should be here? Patch this if you know!
442 SET(SHARED_LIBS_DEFAULT ON)
443 elseif(WIN32 OR ${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
444 # Support for shared libs on native Windows is a bit new. Its
445 # default might change later if/when we sort things out. Also,
446 # Cray should go here. What variable value can detect it?
447 SET(SHARED_LIBS_DEFAULT OFF)
449 if (NOT DEFINED BUILD_SHARED_LIBS)
450 message(STATUS "Defaulting to building static libraries")
452 SET(SHARED_LIBS_DEFAULT OFF)
454 if (GMX_PREFER_STATIC_LIBS)
455 if (NOT DEFINED BUILD_SHARED_LIBS AND SHARED_LIBS_DEFAULT)
456 message("Searching for static libraries requested, so the GROMACS libraries will also be built statically (BUILD_SHARED_LIBS=OFF)")
458 set(SHARED_LIBS_DEFAULT OFF)
460 set(GMX_PREFER_STATIC_LIBS_DEFAULT OFF)
461 if (WIN32 AND NOT CYGWIN AND NOT BUILD_SHARED_LIBS)
462 set(GMX_PREFER_STATIC_LIBS_DEFAULT ON)
465 # Declare the user-visible options
466 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI, or on some HPC systems)" ${SHARED_LIBS_DEFAULT})
468 set(GMX_PREFER_STATIC_LIBS_DESCRIPTION
469 "When finding libraries prefer static archives (it will only work if static versions of external dependencies are available and found)")
470 elseif (WIN32 AND NOT CYGWIN)
471 set(GMX_PREFER_STATIC_LIBS_DESCRIPTION
472 "When finding libraries prefer static system libraries (MT instead of MD)")
474 option(GMX_PREFER_STATIC_LIBS "${GMX_PREFER_STATIC_LIBS_DESCRIPTION}"
475 ${GMX_PREFER_STATIC_LIBS_DEFAULT})
476 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
478 # Act on the set values
479 if (UNIX AND GMX_PREFER_STATIC_LIBS)
480 if(BUILD_SHARED_LIBS)
481 # Warn the user about the combination. But don't overwrite the request.
482 message(WARNING "Searching for static libraries requested, and building shared Gromacs libraries requested. This might cause problems linking later.")
484 # On Linux .a is the static library suffix, on Mac OS X .lib can also
485 # be used, so we'll add both to the preference list.
486 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
488 IF( WIN32 AND NOT CYGWIN)
489 if (NOT BUILD_SHARED_LIBS)
490 if(NOT GMX_PREFER_STATIC_LIBS)
491 message(WARNING "Shared system libraries requested, and static Gromacs libraries requested.")
494 message(FATAL_ERROR "BUILD_SHARED_LIBS=ON not yet working for Windows in the master branch")
495 if(GMX_PREFER_STATIC_LIBS)
496 #this combination segfaults (illegal passing of file handles)
497 message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
499 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
500 set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
503 IF (GMX_PREFER_STATIC_LIBS)
504 #Only setting Debug and Release flags. Others configurations are current not used.
505 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
506 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
507 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
508 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
510 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
511 if(BUILD_SHARED_LIBS) #not sure why incremental building with shared libs doesn't work
512 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
517 ########################################################################
518 # Find external packages #
519 ########################################################################
521 # Unconditionally find the package, as it is also required for unit tests
522 find_package(LibXml2)
523 option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${LIBXML2_FOUND})
525 mark_as_advanced(GMX_XML)
526 # Don't actually do anything, since libxml2 is currently not used by libgromacs
527 #if(GMX_XML AND NOT LIBXML2_FOUND)
528 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
531 # include_directories(${LIBXML2_INCLUDE_DIR})
532 # set(PKG_XML libxml-2.0)
533 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
536 option(GMX_GSL "Add support for gsl" OFF)
541 include_directories(${GSL_INCLUDE_DIR})
547 option(GMX_X11 "Use X window system" OFF)
550 # X11 includes/libraries are only set in the ngmx subdirectory!
553 "X11 include files and/or libraries were not found. "
554 "Set GMX_X11=OFF to compile without X11 support. "
555 "gmx view will not be available.")
557 include_directories(${X11_INCLUDE_DIR})
561 set(THREAD_MPI_LIB thread_mpi)
562 # Enable core threading facilities
563 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders")
564 # Enable tMPI C++ support
567 # enable MPI functions
569 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
571 set(MPI_IN_PLACE_EXISTS 1)
572 endif(GMX_THREAD_MPI)
573 tmpi_get_source_list(THREAD_MPI_SRC)
576 # now that we have detected the dependencies, do the second configure pass
584 if(WIN32 AND NOT CYGWIN)
585 set(GMX_NATIVE_WINDOWS 1)
586 # This makes windows.h not declare min/max as macros that would break
587 # C++ code using std::min/std::max.
588 add_definitions(-DNOMINMAX)
591 # only bother with finding git and using version.h if the source is a git repo
592 if(GMX_GIT_VERSION_INFO)
593 if (NOT SOURCE_IS_GIT_REPOSITORY)
595 "Cannot generate git version information from source tree not under git. "
596 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
598 # We need at least git v1.5.3 be able to parse git's date output. If not
599 # found or the version is too small, we can't generate version information.
602 if(NOT GIT_FOUND OR GIT_VERSION_STRING VERSION_LESS "1.5.3")
604 "No compatible git version found (>= 1.5.3 required). "
605 "Won't be able to generate development version information. "
606 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
610 # Detect boost unless GMX_EXTERNAL_BOOST is explicitly OFF
611 # Used for default if GMX_EXTERNAL_BOOST is not defined (first CMake pass)
612 if(NOT DEFINED GMX_EXTERNAL_BOOST OR GMX_EXTERNAL_BOOST)
613 find_package(Boost 1.44.0)
614 if(Boost_FOUND AND Boost_VERSION VERSION_LESS "104400")
615 set(Boost_FOUND FALSE)
617 # Print the notification only on first run, when determining the default
618 if(NOT DEFINED GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
619 message("Boost >= 1.44 not found. Using minimal internal version. "
620 "This may cause trouble if you plan on compiling/linking other "
621 "software that uses Boost against Gromacs.")
624 option(GMX_EXTERNAL_BOOST "Use external Boost instead of minimal built-in version"
626 if(GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
628 "Boost >= 1.44 not found. "
629 "You can set GMX_EXTERNAL_BOOST=OFF to compile against minimal "
630 "version of Boost included with Gromacs.")
633 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ${LIBXML2_FOUND})
634 mark_as_advanced(GMX_BUILD_UNITTESTS)
635 gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF)
636 if (GMX_BUILD_UNITTESTS AND NOT LIBXML2_FOUND)
638 "Cannot build unit tests without libxml2. "
639 "Either set GMX_BUILD_UNITTESTS=OFF or tell CMake how to find libxml2.")
642 ########################################################################
643 # Generate development version info for cache
644 ########################################################################
645 # set(GEN_VERSION_INFO_INTERNAL "ON")
646 # include(gmxGenerateVersionString)
648 ########################################################################
649 # Our own GROMACS tests
650 ########################################################################
652 add_definitions( -DHAVE_CONFIG_H )
653 include_directories(${CMAKE_SOURCE_DIR}/src)
654 # Required for config.h, maybe should only be set in src/CMakeLists.txt
655 include_directories(${CMAKE_BINARY_DIR}/src)
656 # Required for gmx_header_config_gen.h to be found before installation
657 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
658 # Required for now to make old code compile
659 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
661 include(gmxTestInlineASM)
662 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
664 include(gmxSetBuildInformation)
665 gmx_set_build_information()
666 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
668 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
670 include(gmxTestFloatFormat)
671 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
672 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
673 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
675 include(gmxTestLargeFiles)
676 gmx_test_large_files(GMX_LARGEFILES)
678 include(gmxTestSignal)
679 gmx_test_sigusr1(HAVE_SIGUSR1)
681 include(gmxTestInline)
682 gmx_test_inline(INLINE_KEYWORD)
684 include(gmxTestRestrict)
685 gmx_test_restrict(RESTRICT_KEYWORD)
687 include(gmxTestPipes)
688 gmx_test_pipes(HAVE_PIPES)
690 include(gmxTestIsfinite)
691 gmx_test_isfinite(HAVE_ISFINITE)
692 gmx_test__isfinite(HAVE__ISFINITE)
693 gmx_test__finite(HAVE__FINITE)
695 include(gmxTestCXX11)
696 gmx_test_cxx11(GMX_CXX11 GMX_CXX11_FLAGS)
697 if(CXX11_FLAG AND GMX_GPU)
698 #FIXME: add proper solution for progate all but cxx11 flag
699 set(CUDA_PROPAGATE_HOST_FLAGS no)
700 message(WARNING "Please manually add compiler flags to CUDA_NVCC_FLAGS. Automatic propogation temporary not working.")
704 gmx_test_xdr(GMX_SYSTEM_XDR)
705 if(NOT GMX_SYSTEM_XDR)
706 set(GMX_INTERNAL_XDR 1)
707 endif(NOT GMX_SYSTEM_XDR)
709 # include avx test source, used if the AVX flags are set below
710 include(gmxTestAVXMaskload)
712 # Process nonbonded accelerated kernels settings
714 # Note that for the backward-compatible x86 SIMD architectures, the
715 # GMX_CPU_ACCELERATION determines the maximum level of the instruction
716 # set used (e.g. GMX_CPU_ACCLERATION=SSE4.1 implies
717 # SSE2). Accordingly, there are a set of CMake variables
718 # GMX_<arch>_<feature-set> that are exported to the C code to specify
719 # CPU features that should be used. This means that the logic for
720 # requiring such backward compatibility is all located here.
721 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
723 set(ACCELERATION_STATUS_MESSAGE "CPU acceleration disabled")
725 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
727 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
728 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
729 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
730 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
732 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
733 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
734 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
735 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
737 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
739 # Only test the include after we have tried to add the correct flag for SSE2 support
740 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
742 if(NOT HAVE_EMMINTRIN_H)
743 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
744 endif(NOT HAVE_EMMINTRIN_H)
746 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
747 # The user should not be able to set this orthogonally to the acceleration
749 set(ACCELERATION_STATUS_MESSAGE
750 "Enabling SSE2 Gromacs acceleration")
752 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
754 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
755 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
756 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
757 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
758 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
759 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
760 # intrinsics when SSE2 support is enabled, so we try that instead first.
761 if (GMX_NATIVE_WINDOWS)
762 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
763 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
765 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
767 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
769 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
770 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
771 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
772 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
773 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
774 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
775 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
776 # intrinsics when SSE2 support is enabled, so we try that instead.
777 if (GMX_NATIVE_WINDOWS)
778 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
780 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
782 # This must come after we have added the -msse4.1 flag on some platforms.
783 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
785 if(NOT HAVE_SMMINTRIN_H)
786 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
787 endif(NOT HAVE_SMMINTRIN_H)
789 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND CMAKE_C_COMPILER_VERSION VERSION_EQUAL "11.1")
790 message(FATAL_ERROR "You are using Intel compiler version 11.1, and that compiler is known to produce incorrect results with SSE4.1 acceleration. You need to use another compiler (e.g. icc 12 or newer) or different acceleration (probably slower simulations).")
793 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
794 # The user should not be able to set this orthogonally to the acceleration
795 set(GMX_X86_SSE4_1 1)
797 set(ACCELERATION_STATUS_MESSAGE
798 "Enabling SSE4.1 Gromacs acceleration")
800 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
802 # Set the AVX compiler flag for both these choices!
804 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
805 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
806 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
807 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
808 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
809 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance) giving the -DGMX_CPU_ACCELERATION=SSE4.1 to cmake.")
810 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
812 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
813 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
814 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
815 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
816 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
817 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance) giving the -DGMX_CPU_ACCELERATION=SSE4.1 to cmake.")
818 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
820 # Set the FMA4 flags (MSVC doesn't require any)
821 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
822 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
823 if (NOT GNU_FMA_CFLAG)
824 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
825 endif(NOT GNU_FMA_CFLAG)
826 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
827 # No big deal if we do not have xop, so no point yelling warnings about it.
828 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
829 if (NOT GNU_FMA_CXXFLAG)
830 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
831 endif (NOT GNU_FMA_CXXFLAG)
832 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
833 # No big deal if we do not have xop, so no point yelling warnings about it.
836 # Only test the header after we have tried to add the flag for AVX support
837 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
839 if(NOT HAVE_IMMINTRIN_H)
840 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
841 endif(NOT HAVE_IMMINTRIN_H)
843 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
844 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
845 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
846 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
848 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
852 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
853 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
854 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
856 # The user should not be able to set this orthogonally to the acceleration
857 set(GMX_X86_SSE4_1 1)
860 # But just enable one of the choices internally...
861 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
862 # We don't have the full compiler version string yet (BUILD_C_COMPILER),
863 # so we can't distinguish vanilla and Apple clang, but catering for AMD
864 # hackintoshes is not worth the effort.
865 if (APPLE AND (${CMAKE_C_COMPILER_ID} STREQUAL "Clang" OR
866 ${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang"))
867 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.")
870 if (GMX_USE_CLANG_C_FMA_BUG_WORKAROUND)
871 # we assume that we have an external assembler that supports AVX
872 message(STATUS "Clang ${CMAKE_C_COMPILER_VERSION} detected, enabling FMA bug workaround")
873 set(EXTRA_C_FLAGS "${EXTRA_C_FLAGS} -no-integrated-as")
875 if (GMX_USE_CLANG_CXX_FMA_BUG_WORKAROUND)
876 # we assume that we have an external assembler that supports AVX
877 message(STATUS "Clang ${CMAKE_CXX_COMPILER_VERSION} detected, enabling FMA bug workaround")
878 set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} -no-integrated-as")
881 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
882 set(GMX_X86_AVX_128_FMA 1)
883 set(ACCELERATION_STATUS_MESSAGE
884 "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add)")
887 # If we are not doing AVX_128, it must be AVX_256...
888 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
889 set(GMX_X86_AVX_256 1)
890 set(ACCELERATION_STATUS_MESSAGE
891 "Enabling 256-bit AVX Gromacs acceleration")
894 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
895 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
896 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
898 elseif(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
899 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
900 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c")
903 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.")
904 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
906 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.")
908 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SPARC64_HPC_ACE")
909 set(GMX_CPU_ACCELERATION_SPARC64_HPC_ACE 1)
911 gmx_invalid_option_value(GMX_CPU_ACCELERATION)
913 gmx_check_if_changed(ACCELERATION_CHANGED GMX_CPU_ACCELERATION)
914 if (ACCELERATION_CHANGED AND DEFINED ACCELERATION_STATUS_MESSAGE)
915 message(STATUS "${ACCELERATION_STATUS_MESSAGE}")
918 # Process QM/MM Settings
919 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
920 set(GMX_QMMM_GAUSSIAN 1)
921 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
922 set(GMX_QMMM_MOPAC 1)
923 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
924 set(GMX_QMMM_GAMESS 1)
925 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
927 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
930 gmx_invalid_option_value(GMX_QMMM_PROGRAM)
933 # Process FFT library settings
936 # Intel 11 and up makes life somewhat easy if you just want to use
937 # all their stuff. It's not easy if you only want some of their
939 set(MKL_MANUALLY FALSE)
940 if (GMX_FFT_LIBRARY STREQUAL "MKL" AND
941 NOT (CMAKE_C_COMPILER_ID MATCHES "Intel" AND CMAKE_C_COMPILER_VERSION VERSION_GREATER "11"))
942 # The user will have to provide the set of magic libraries in
943 # MKL_LIBRARIES (see below), which we cache (non-advanced), so that they
944 # don't have to keep specifying it, and can easily see that
945 # CMake is still using that information.
946 set(MKL_MANUALLY TRUE)
948 set(MKL_LIBRARIES_FORMAT_DESCRIPTION "Use full paths to library files, in the right order, and separated by semicolons.")
949 gmx_dependent_cache_variable(
951 "List of libraries for linking to MKL. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}"
954 gmx_dependent_cache_variable(
956 "Path to mkl.h (non-inclusive)."
959 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
966 if(GMX_BUILD_OWN_FFTW)
967 add_subdirectory(src/contrib/fftw)
969 find_package(FFTW COMPONENTS ${FFTW})
972 string(TOUPPER "${FFTW}" FFTW)
973 if(NOT ${FFTW}_FOUND)
974 MESSAGE(FATAL_ERROR "Cannot find FFTW 3 (with correct precision - libfftw3f for single-precision GROMACS or libfftw3 for double-precision GROMACS). Either choose the right precision, choose another FFT(W) library (-DGMX_FFT_LIBRARY), enable the advanced option to let GROMACS build FFTW 3 for you (-DGMX_BUILD_OWN_FFTW=ON) , or use the really slow GROMACS built-in fftpack library (-DGMX_FFT_LIBRARY=fftpack).")
977 set(PKG_FFT "${${FFTW}_PKG}")
978 include_directories(${${FFTW}_INCLUDE_DIRS})
979 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
982 if ((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND NOT ${FFTW}_HAVE_SIMD)
983 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
986 if((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND ${FFTW}_HAVE_AVX)
987 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
988 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
991 set(FFT_STATUS_MESSAGE "Using external FFT library - FFTW3")
992 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
993 # Intel 11 and up makes life somewhat easy if you just want to use
994 # all their stuff. It's not easy if you only want some of their
996 if (NOT MKL_MANUALLY)
997 # The next line takes care of everything for MKL
999 set(FFT_LINKER_FLAGS "/Qmkl=sequential")
1001 set(FFT_LINKER_FLAGS "-mkl=sequential")
1003 # Some versions of icc require this in order that mkl.h can be
1004 # found at compile time.
1005 set(EXTRA_C_FLAGS "${EXTRA_C_FLAGS} ${FFT_LINKER_FLAGS}")
1007 set(MKL_ERROR_MESSAGE "Make sure you have configured your compiler so that ${FFT_LINKER_FLAGS} will work.")
1009 include_directories(${MKL_INCLUDE_DIR})
1010 set(FFT_LIBRARIES "${MKL_LIBRARIES}")
1011 set(MKL_ERROR_MESSAGE "The include path to mkl.h in MKL_INCLUDE_DIR, and the link libraries in MKL_LIBRARIES=${MKL_LIBRARIES} need to match what the MKL documentation says you need for your system. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}")
1012 # Convert the semi-colon separated list to a list of
1013 # command-line linker arguments so that code using our
1014 # pkgconfig setup can use it.
1015 string(REGEX REPLACE ";" " " PKG_FFT_LIBS "${MKL_LIBRARIES}")
1018 # Check MKL works. If we were in a non-global scope, we wouldn't
1019 # have to play nicely.
1020 set(old_CMAKE_REQUIRED_FLAGS "${CMAKE_REQUIRED_FLAGS}")
1021 set(CMAKE_REQUIRED_FLAGS "${FFT_LINKER_FLAGS}")
1022 set(old_CMAKE_REQUIRED_LIBRARIES "${CMAKE_REQUIRED_LIBRARIES}")
1023 set(CMAKE_REQUIRED_LIBRARIES "${FFT_LIBRARIES}")
1025 check_function_exists(DftiCreateDescriptor TEST_MKL)
1027 set(CMAKE_REQUIRED_FLAGS "${old_CMAKE_REQUIRED_FLAGS}")
1028 set(CMAKE_REQUIRED_LIBRARIES "${old_CMAKE_REQUIRED_LIBRARIES}")
1031 # Hack to help the user vary MKL settings until they work.
1032 # TODO Make this logic more useful.
1033 unset(TEST_MKL CACHE)
1034 message(FATAL_ERROR "Linking with MKL was requested, but was not successful. ${MKL_ERROR_MESSAGE}")
1037 # Set variables to signal that we have MKL available and should use it for FFTs.
1041 set(FFT_STATUS_MESSAGE "Using external FFT library - Intel MKL")
1042 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
1043 set(GMX_FFT_FFTPACK 1)
1044 set(FFT_STATUS_MESSAGE "Using internal FFT library - fftpack")
1045 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
1046 gmx_invalid_option_value(GMX_FFT_LIBRARY)
1047 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
1048 gmx_check_if_changed(FFT_CHANGED GMX_FFT_LIBRARY)
1050 message(STATUS "${FFT_STATUS_MESSAGE}")
1053 # enable threaded fftw3 if we've found it
1054 if(FFTW3_THREADS OR FFTW3F_THREADS)
1055 add_definitions(-DFFT5D_FFTW_THREADS)
1058 include(gmxManageLinearAlgebraLibraries)
1060 # Whether GROMACS will really try to compile support for VMD plugins
1061 set(GMX_USE_PLUGINS OFF)
1063 if(GMX_LOAD_PLUGINS)
1064 if(CYGWIN OR NOT WIN32)
1065 # Native Windows does not have, nor need dlopen
1066 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1067 include(gmxTestdlopen)
1068 gmx_test_dlopen(HAVE_DLOPEN)
1071 # so, should we use plug-ins?
1072 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1075 "Found the ability to use plug-ins when building shared libaries, "
1076 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1079 if(NOT GMX_VMD_PLUGIN_PATH)
1082 set(GMX_USE_PLUGINS ON)
1083 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1084 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1088 endif(GMX_LOAD_PLUGINS)
1089 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1091 # Link real-time library for POSIX timers. The check for clock_gettime
1092 # confirms the linkability of rt.
1093 if(HAVE_TIME_H AND HAVE_UNISTD_H AND HAVE_CLOCK_GETTIME)
1094 list(APPEND GMX_EXTRA_LIBRARIES rt)
1097 # Math and thread libraries must often come after all others when linking...
1099 list(APPEND GMX_EXTRA_LIBRARIES m)
1101 if (${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
1102 check_library_exists(mass_simd atan2f4 "" HAVE_MASS_SIMD)
1104 list(APPEND GMX_EXTRA_LIBRARIES mass_simd)
1106 message(FATAL_ERROR "Could not link to the SIMD version of the IBM MASS library. Please adjust your CMAKE_PREFIX_PATH to contain it")
1111 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1112 "Path to swindirect.h")
1113 include_directories(${COREWRAP_INCLUDE_DIR})
1116 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1117 # these are set after everything else
1118 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
1119 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
1120 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}")
1121 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
1122 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
1124 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
1125 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
1126 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
1127 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
1128 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}")
1129 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
1130 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
1131 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
1132 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1136 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1137 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1138 unset(OpenMP_C_FLAGS CACHE)
1139 unset(OpenMP_CXX_FLAGS CACHE)
1141 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
1142 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
1144 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1146 ########################################################################
1147 # Specify install locations
1148 ########################################################################
1149 set(GMX_LIB_INSTALL_DIR lib CACHE STRING
1150 "Library installation directory (default: lib)")
1151 set(GMX_DATA_INSTALL_DIR gromacs CACHE STRING
1152 "Data installation directory under share/ (default: gromacs)")
1153 mark_as_advanced(GMX_LIB_INSTALL_DIR GMX_DATA_INSTALL_DIR)
1155 set(LIB_INSTALL_DIR ${GMX_INSTALL_PREFIX}${GMX_LIB_INSTALL_DIR})
1156 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1157 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/${GMX_DATA_INSTALL_DIR})
1158 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1159 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1161 set(GMXLIB_SEARCH_DIR share/${GMX_DATA_INSTALL_DIR}/top)
1162 set(GMXLIB_FALLBACK ${CMAKE_INSTALL_PREFIX}/${DATA_INSTALL_DIR}/top)
1164 ########################################################################
1165 # Set up binary and library suffixing
1166 ########################################################################
1169 "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)"
1171 gmx_dependent_cache_variable(
1173 "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double)."
1175 "NOT GMX_DEFAULT_SUFFIX")
1176 gmx_dependent_cache_variable(
1178 "Suffix for GROMACS libraries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double)."
1180 "NOT GMX_DEFAULT_SUFFIX")
1181 if (GMX_DEFAULT_SUFFIX)
1182 gmx_check_if_changed(SUFFIXES_CHANGED GMX_DEFAULT_SUFFIX)
1183 set(GMX_BINARY_SUFFIX "")
1184 set(GMX_LIBS_SUFFIX "")
1186 set(GMX_BINARY_SUFFIX "_mpi")
1187 set(GMX_LIBS_SUFFIX "_mpi")
1190 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
1191 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
1193 if (SUFFIXES_CHANGED)
1194 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
1195 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
1197 else(GMX_DEFAULT_SUFFIX)
1198 gmx_check_if_changed(SUFFIXES_CHANGED
1199 GMX_DEFAULT_SUFFIX GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
1200 if (SUFFIXES_CHANGED)
1201 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
1202 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
1204 endif(GMX_DEFAULT_SUFFIX)
1205 if (GMX_BUILD_MDRUN_ONLY)
1206 set(GMX_LIBS_SUFFIX "_mdrun${GMX_LIBS_SUFFIX}")
1209 ##################################################################
1210 # Shared library settings
1211 ##################################################################
1212 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1213 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1214 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1215 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1216 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1218 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
1219 set(CMAKE_INSTALL_NAME_DIR "@rpath")
1220 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../lib")
1222 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
1226 #COPYING file: Only necessary for binary distributions.
1227 #Simpler to always install.
1228 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1230 if(GMX_EXTERNAL_BOOST)
1231 include_directories(${Boost_INCLUDE_DIRS})
1233 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
1234 # typeid not supported for minimal internal version
1235 # (would add significant amount of code)
1236 add_definitions(-DBOOST_NO_TYPEID)
1237 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
1238 # (from share/template/)
1239 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${INCL_INSTALL_DIR}/gromacs/external/boost")
1240 if (NOT GMX_BUILD_MDRUN_ONLY)
1241 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
1242 DESTINATION ${INCL_INSTALL_DIR}/gromacs/external/boost
1243 COMPONENT development)
1247 if (GMX_BUILD_FOR_COVERAGE)
1248 # Code heavy with asserts makes conditional coverage close to useless metric,
1249 # as by design most of the false branches are impossible to trigger in
1250 # correctly functioning code. And the benefit of testing those that could
1251 # be triggered by using an API against its specification isn't usually
1253 add_definitions(-DNDEBUG -DBOOST_DISABLE_ASSERTS -DGMX_DISABLE_ASSERTS)
1256 if (NOT GMX_BUILD_MDRUN_ONLY)
1257 add_subdirectory(doxygen)
1258 add_subdirectory(share)
1259 add_subdirectory(scripts)
1261 add_subdirectory(src)
1263 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1264 # Don't bother the user after the first configure pass.
1265 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1266 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1268 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1270 #######################
1272 #######################
1274 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1275 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1277 ###########################
1278 ADD_CUSTOM_TARGET(uninstall
1279 "${CMAKE_COMMAND}" -P
1280 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1281 ###########################
1283 ########################################################################
1285 ########################################################################
1289 #"check" target builds and runs all tests
1290 add_custom_target(check COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure)
1291 add_dependencies(check tests)
1292 # TODO: This would be better within tests/CMakeLists.txt
1293 if (NOT GMX_BUILD_MDRUN_ONLY)
1294 #gmxtests target builds all binaries required for running gmxtest
1295 add_custom_target(gmxtests DEPENDS gmx links)
1296 add_dependencies(check gmxtests)
1297 add_subdirectory(tests)
1299 #TODO: Add warning if NOT REGRESSIONTEST_PATH OR NOT GMX_XML that regression/unit tests are not run.
1302 ########################################################################
1304 ########################################################################
1306 option(GMX_BUILD_MANUAL "Whether to try to configure to build the PDF manual" OFF)
1307 mark_as_advanced(GMX_BUILD_MANUAL)
1308 if(GMX_BUILD_MANUAL)
1309 # Make sure we only do detection of manual-building dependencies
1310 # when the user opted in for that.
1311 add_subdirectory(manual)