1 cmake_minimum_required(VERSION 2.8)
2 # Keep CMake suitably quiet on Cygwin
3 set(CMAKE_LEGACY_CYGWIN_WIN32 0) # Remove when CMake >= 2.8.4 is required
5 # CMake modules/macros are in a subdirectory to keep this file cleaner
6 # This needs to be set before project() in order to pick up toolchain files
7 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
11 mark_as_advanced(DART_ROOT)
13 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
14 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
15 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
17 # PROJECT_VERSION should have the following structure:
18 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
20 # The "-dev" suffix is important to keep because it makes possible to distinguish
21 # between a build from official release and a build from git release branch on a
22 # machine with no git.
24 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
25 set(PROJECT_VERSION "5.0-dev")
26 # The version number of the regressiontest tarball against which this
27 # git branch can be tested. Normally, this will be the version of the
28 # last patch release. Comment the next line out for branches leading
29 # to a major/minor release.
30 set(REGRESSIONTEST_VERSION "4.6.1")
31 set(CUSTOM_VERSION_STRING ""
32 CACHE STRING "Custom version string (if empty, use hard-coded default)")
33 mark_as_advanced(CUSTOM_VERSION_STRING)
34 if (CUSTOM_VERSION_STRING)
35 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
36 endif (CUSTOM_VERSION_STRING)
38 # It is a bit irritating, but this has to be set separately for now!
39 SET(CPACK_PACKAGE_VERSION_MAJOR "5")
40 SET(CPACK_PACKAGE_VERSION_MINOR "0")
41 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
43 # The numerical gromacs version. It is 40600 for 4.6.0.
44 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
46 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
47 if(CPACK_PACKAGE_VERSION_PATCH)
49 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
52 # The API version tracks the numerical Gromacs version (for now).
53 # It is potentially different from the Gromacs version in the future, if
54 # the programs/libraries diverge from the presumably more stable API.
55 # The #define GMX_API_VERSION in version.h is set to this value to
56 # provide backward compatibility of software written against the Gromacs API.
57 set(API_VERSION ${NUM_VERSION})
59 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
60 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
63 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
64 mark_as_advanced(GMX_INSTALL_PREFIX)
66 include(gmxBuildTypeReference)
68 if(NOT CMAKE_BUILD_TYPE)
69 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
70 endif(NOT CMAKE_BUILD_TYPE)
75 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
76 set(CPACK_PACKAGE_VENDOR "gromacs.org")
77 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
78 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
79 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
80 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
81 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
82 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
83 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
84 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
85 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
87 #must come after all cpack settings!
90 set(SOURCE_IS_GIT_REPOSITORY OFF)
91 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
92 set(SOURCE_IS_GIT_REPOSITORY ON)
95 ########################################################################
96 # Check and warn if cache generated on a different host is being reused
97 ########################################################################
99 execute_process(COMMAND hostname
100 OUTPUT_VARIABLE TMP_HOSTNAME
101 OUTPUT_STRIP_TRAILING_WHITESPACE)
102 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
104 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
105 is being reused! This could lead to inconsitencies; therefore, it is
106 recommended to regenerate the cache!")
108 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
109 "Hostname of the machine where the cache was generated.")
112 ########################################################################
113 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
114 mark_as_advanced(GMX_COOL_QUOTES)
116 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
117 # User input options #
118 ########################################################################
119 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
120 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
121 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
122 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
123 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
124 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
125 mark_as_advanced(GMX_FAHCORE)
127 # decide on GPU settings based on user-settings and GPU/CUDA detection
128 include(gmxManageGPU)
130 # TODO: move OpenMM to contrib
131 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
132 mark_as_advanced(GMX_OPENMM)
134 include(gmxDetectAcceleration)
135 if(NOT DEFINED GMX_CPU_ACCELERATION)
136 if(CMAKE_CROSSCOMPILING)
137 if("${CMAKE_SYSTEM_NAME}" MATCHES "BlueGeneQ")
138 set(GMX_SUGGESTED_CPU_ACCELERATION "IBM_QPX")
140 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
142 else(CMAKE_CROSSCOMPILING)
143 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
144 endif(CMAKE_CROSSCOMPILING)
145 endif(NOT DEFINED GMX_CPU_ACCELERATION)
147 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
148 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX, Sparc64_HPC_ACE")
150 set(GMX_FFT_LIBRARY "fftw3"
151 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
152 option(GMX_BUILD_OWN_FFTW "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack." OFF)
153 mark_as_advanced(GMX_BUILD_OWN_FFTW)
154 option(GMX_DISABLE_FFTW_MEASURE
155 "Do not optimize FFTW setups (not needed with SSE)" OFF)
156 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
157 set(GMX_QMMM_PROGRAM "none"
158 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
159 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
160 mark_as_advanced(GMX_BROKEN_CALLOC)
161 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
162 mark_as_advanced(GMX_MPI_IN_PLACE)
163 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
164 mark_as_advanced(GMX_LOAD_PLUGINS)
166 option(GMX_GPU "Enable GPU acceleration" ON)
167 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
169 option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY})
170 mark_as_advanced(GMX_GIT_VERSION_INFO)
172 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
174 option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON)
178 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static archives (not available on non-*nix platforms and it will only work if static versions of external dependencies are available and found)!" OFF)
179 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
182 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
183 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
185 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
186 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
188 ######################################################################
190 # These need to be done early (before further tests).
191 #####################################################################
193 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
194 # are used with permission from CMake v2.8.9 so that GROMACS can detect
195 # invalid options with the Intel Compilers.
196 # These files should be removed from the source tree when a CMake version that
197 # includes the features in question becomes required for building GROMACS.
198 include(CheckCCompilerFlag)
199 include(CheckCXXCompilerFlag)
201 # Get compiler version information, needs to be done early as check that depend
202 # on compiler verison follow below.
203 include(gmxGetCompilerInfo)
204 get_compiler_version()
206 # First exclude compilers known to not work with OpenMP although claim to support it:
207 # gcc 4.2.1 and gcc-llvm 4.2.1 (also claims to be 4.2.1) on Mac OS X
208 # This fixes redmine 900 and needs to run before OpenMP flags are set below.
209 if (CMAKE_SYSTEM_NAME STREQUAL "Darwin" AND
210 (CMAKE_COMPILER_IS_GNUCC AND C_COMPILER_VERSION AND C_COMPILER_VERSION VERSION_LESS 4.3))
211 message(STATUS "OpenMP multithreading not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled")
212 set(GMX_OPENMP OFF CACHE BOOL
213 "OpenMP multithreading not not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled!" FORCE)
216 # OpenMP check must come before other CFLAGS!
220 # CMake on Windows doesn't support linker flags passed to target_link_libraries
221 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
222 if(NOT (WIN32 AND NOT CYGWIN))
223 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP AND NOT APPLE)
224 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
225 set(OpenMP_SHARED_LINKER_FLAGS "")
227 # Only set a linker flag if the user didn't set them manually
228 if(NOT DEFINED OpenMP_LINKER_FLAGS)
229 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
231 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
232 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
238 "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.")
239 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
247 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
248 # Detect here whether applying a workaround is needed and will apply it later
249 # on the affected files.
250 include(gmxGCC44O3BugWorkaround)
251 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
253 # clang 3.0 is buggy for some unknown reason detected during adding
254 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
255 # that is, we should replace these tests with a compiler feature test,
256 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
258 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
259 # the compiler version for us. So we need a manual check for clang 3.0.
260 include(gmxDetectClang30)
261 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
262 if(COMPILER_IS_CLANG_3_0)
263 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
266 if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
267 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.")
270 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_LESS "12.0.0")
271 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.")
274 ########################################################################
275 # Set up binary and library suffixing
276 ########################################################################
277 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
278 set(GMX_LIBS_SUFFIX ""
279 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
280 if (GMX_DEFAULT_SUFFIX)
281 set(GMX_BINARY_SUFFIX "")
282 set(GMX_LIBS_SUFFIX "")
284 set(GMX_BINARY_SUFFIX "_mpi")
285 set(GMX_LIBS_SUFFIX "_mpi")
288 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
289 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
291 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
292 if (NOT SUFFIX_QUIETLY)
293 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
294 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
295 endif (NOT SUFFIX_QUIETLY)
296 else(GMX_DEFAULT_SUFFIX)
297 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
298 if (NOT SUFFIX_QUIETLY)
299 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
300 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
301 endif (NOT SUFFIX_QUIETLY)
302 endif(GMX_DEFAULT_SUFFIX)
303 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
307 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
309 if(GMX_SOFTWARE_INVSQRT)
310 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
311 endif(GMX_SOFTWARE_INVSQRT)
315 ########################################################################
316 # Basic system tests (standard libraries, headers, functions, types) #
317 ########################################################################
318 include(CheckIncludeFiles)
319 include(CheckIncludeFileCXX)
320 check_include_files(unistd.h HAVE_UNISTD_H)
321 check_include_files(pwd.h HAVE_PWD_H)
322 check_include_files(pthread.h HAVE_PTHREAD_H)
323 check_include_files(dirent.h HAVE_DIRENT_H)
324 check_include_files(sys/time.h HAVE_SYS_TIME_H)
325 check_include_files(io.h HAVE_IO_H)
326 check_include_files(sched.h HAVE_SCHED_H)
328 check_include_files(regex.h HAVE_POSIX_REGEX)
329 check_include_file_cxx(regex HAVE_CXX11_REGEX)
330 # TODO: It could be nice to inform the user if no regex support is found,
331 # as selections won't be fully functional.
333 include(CheckFunctionExists)
334 check_function_exists(strdup HAVE_STRDUP)
335 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
336 check_function_exists(memalign HAVE_MEMALIGN)
337 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
338 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
339 check_function_exists(fsync HAVE_FSYNC)
340 check_function_exists(_fileno HAVE__FILENO)
341 check_function_exists(fileno HAVE_FILENO)
342 check_function_exists(_commit HAVE__COMMIT)
343 check_function_exists(sigaction HAVE_SIGACTION)
344 check_function_exists(sysconf HAVE_SYSCONF)
345 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
346 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
347 check_function_exists(rsqrt HAVE_RSQRT)
348 check_function_exists(rsqrtf HAVE_RSQRTF)
349 check_function_exists(sqrtf HAVE_SQRTF)
351 include(CheckLibraryExists)
352 check_library_exists(m sqrt "" HAVE_LIBM)
353 check_library_exists(m cbrt "" HAVE_CBRT)
356 include(CheckTypeSize)
358 check_type_size("int" SIZEOF_INT)
359 check_type_size("long int" SIZEOF_LONG_INT)
360 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
361 check_type_size("off_t" SIZEOF_OFF_T)
362 check_type_size("void *" SIZEOF_VOIDP)
364 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
366 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
367 set(GMX_64_BIT FALSE)
368 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
370 include(TestBigEndian)
371 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
374 if(APPLE OR CYGWIN OR ${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD")
375 # Maybe Solaris should be here? Patch this if you know!
376 SET(SHARED_LIBS_DEFAULT ON)
377 elseif(WIN32 OR ${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
378 # Support for shared libs on native Windows is a bit new. Its
379 # default might change later if/when we sort things out. Also,
380 # Cray should go here. What variable value can detect it?
381 SET(SHARED_LIBS_DEFAULT OFF)
383 message(STATUS "Defaulting to building static libraries")
384 SET(SHARED_LIBS_DEFAULT OFF)
387 # Management of GROMACS options for specific toolchains should go
388 # here. Because the initial settings for some of the main options have
389 # already happened, but things like library detection and MPI compiler
390 # feature detection have not, the docstrings for any over-rides of
391 # GROMACS defaults or user settings will make sense. Also, any
392 # toolchain-related reasons for choosing whether to detect various
393 # things can be sorted out now, before the detection takes place.
394 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
395 include(gmxManageBlueGene)
398 if(UNIX AND GMX_PREFER_STATIC_LIBS AND SHARED_LIBS_DEFAULT)
399 if(BUILD_SHARED_LIBS)
400 # Warn the user about the combination. But don't overwrite the request.
401 message(WARNING "Searching for static libraries requested, and building shared Gromacs libraries requested. This might cause problems linking later.")
402 elseif(NOT DEFINED BUILD_SHARED_LIBS)
403 # Change default to OFF. Don't warn if it's already off.
404 message(WARNING "Searching for static libraries requested, so the GROMACS libraries will also be built statically (BUILD_SHARED_LIBS=OFF)")
405 set(SHARED_LIBS_DEFAULT OFF)
409 # By now, all tool chains should have spoken up if they care about
410 # the setting of SHARED_LIBS_DEFAULT.
411 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI, or on some HPC systems)" ${SHARED_LIBS_DEFAULT})
413 ########################################################################
414 #Process MPI settings
415 ########################################################################
416 include(gmxManageMPI)
418 ########################################################################
419 # Find external packages #
420 ########################################################################
421 if(UNIX AND GMX_PREFER_STATIC_LIBS)
422 # On Linux .a is the static library suffix, on Mac OS X .lib can also
423 # be used, so we'll add both to the preference list.
424 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
427 IF( WIN32 AND NOT CYGWIN)
428 # This makes windows.h not declare min/max as macros that would break
429 # C++ code using std::min/std::max.
430 add_definitions(-DNOMINMAX)
432 if (NOT BUILD_SHARED_LIBS)
433 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
434 if(NOT GMX_PREFER_STATIC_LIBS)
435 message(WARNING "Shared system libraries requested, and static Gromacs libraries requested.")
438 message(FATAL_ERROR "BUILD_SHARED_LIBS not yet working for Windows in the master branch")
439 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" OFF)
440 if(GMX_PREFER_STATIC_LIBS)
441 #this combination segfaults (illigal passing of file handles)
442 message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
444 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
445 set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
447 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
449 IF (GMX_PREFER_STATIC_LIBS)
450 #Only setting Debug and Release flags. Others configurations are current not used.
451 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
452 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
453 if(CMAKE_CXX_COMPILER_LOADED)
454 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
455 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
458 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
459 if(BUILD_SHARED_LIBS) #not sure why incremental building with shared libs doesn't work
460 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
465 # Unconditionally find the package, as it is also required for unit tests
466 find_package(LibXml2)
467 option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${LIBXML2_FOUND})
469 mark_as_advanced(GMX_XML)
470 # Don't actually do anything, since libxml2 is currently not used by libgromacs
471 #if(GMX_XML AND NOT LIBXML2_FOUND)
472 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
475 # include_directories(${LIBXML2_INCLUDE_DIR})
476 # set(PKG_XML libxml-2.0)
477 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
480 option(GMX_GSL "Add support for gsl" OFF)
485 include_directories(${GSL_INCLUDE_DIR})
491 option(GMX_X11 "Use X window system" OFF)
494 # X11 includes/libraries are only set in the ngmx subdirectory!
496 message(WARNING "X11 include files and/or libraries were not found. Will not build the GROMACS X11-binaries, such as ngmx")
501 set(THREAD_MPI_LIB thread_mpi)
504 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
506 tmpi_get_source_list(THREAD_MPI_SRC)
508 tmpi_enable(CXX NOMPI)
509 tmpi_get_source_list(THREAD_MPI_SRC)
510 endif(GMX_THREAD_MPI)
513 # now that we have detected the dependencies, do the second configure pass
518 find_library(ACCELERATE_FRAMEWORK Accelerate)
519 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
526 if(WIN32 AND NOT CYGWIN)
527 set(GMX_NATIVE_WINDOWS 1)
530 # only bother with finding git and using version.h if the source is a git repo
531 if(GMX_GIT_VERSION_INFO)
532 if (NOT SOURCE_IS_GIT_REPOSITORY)
534 "Cannot generate git version information from source tree not under git. "
535 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
537 # We need at least git v1.5.3 be able to parse git's date output. If not
538 # found or the version is too small, we can't generate version information.
541 # Find out the git version
542 if(GIT_FOUND AND NOT GIT_VERSION)
543 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
544 OUTPUT_VARIABLE _exec_out
545 OUTPUT_STRIP_TRAILING_WHITESPACE)
546 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
547 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
548 mark_as_advanced(GIT_VERSION)
551 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
553 "No compatible git version found (>= 1.5.3 required). "
554 "Won't be able to generate development version information. "
555 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
559 # Detect boost unless GMX_EXTERNAL_BOOST is explicitly OFF
560 # Used for default if GMX_EXTERNAL_BOOST is not defined (first CMake pass)
561 if(NOT DEFINED GMX_EXTERNAL_BOOST OR GMX_EXTERNAL_BOOST)
562 find_package(Boost 1.44.0)
563 if(Boost_FOUND AND Boost_VERSION VERSION_LESS "104400")
564 set(Boost_FOUND FALSE)
566 # Print the notification only on first run, when determining the default
567 if(NOT DEFINED GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
568 message("Boost >= 1.44 not found. Using minimal internal version. "
569 "This may cause trouble if you plan on compiling/linking other "
570 "software that uses Boost against Gromacs.")
573 option(GMX_EXTERNAL_BOOST "Use external Boost instead of minimal built-in version"
575 if(GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
577 "Boost >= 1.44 not found. "
578 "You can set GMX_EXTERNAL_BOOST=OFF to compile against minimal "
579 "version of Boost included with Gromacs.")
582 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ${LIBXML2_FOUND})
583 mark_as_advanced(GMX_BUILD_UNITTESTS)
584 if (GMX_BUILD_UNITTESTS AND NOT LIBXML2_FOUND)
586 "Cannot build unit tests without libxml2. "
587 "Either set GMX_BUILD_UNITTESTS=OFF or tell CMake how to find libxml2.")
589 set(MEMORYCHECK_SUPPRESSIONS_FILE ${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp)
591 ########################################################################
592 # Generate development version info for cache
593 ########################################################################
594 # set(GEN_VERSION_INFO_INTERNAL "ON")
595 # include(gmxGenerateVersionString)
597 ########################################################################
598 # Our own GROMACS tests
599 ########################################################################
601 add_definitions( -DHAVE_CONFIG_H )
602 include_directories(${CMAKE_SOURCE_DIR}/src)
603 # Required for config.h, maybe should only be set in src/CMakeLists.txt
604 include_directories(${CMAKE_BINARY_DIR}/src)
605 # Required for gmx_header_config_gen.h to be found before installation
606 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
607 # Required for now to make old code compile
608 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
610 include(gmxTestInlineASM)
611 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
613 include(gmxSetBuildInformation)
614 gmx_set_build_information()
615 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
616 # The timestep counter headers do not include config.h
617 add_definitions(-DHAVE_RDTSCP)
618 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
620 include(gmxTestFloatFormat)
621 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
622 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
623 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
625 include(gmxTestLargeFiles)
626 gmx_test_large_files(GMX_LARGEFILES)
628 include(gmxTestSignal)
629 gmx_test_sigusr1(HAVE_SIGUSR1)
631 include(gmxTestInline)
632 gmx_test_inline(INLINE_KEYWORD)
634 include(gmxTestRestrict)
635 gmx_test_restrict(RESTRICT_KEYWORD)
637 include(gmxTestPipes)
638 gmx_test_pipes(HAVE_PIPES)
640 include(gmxTestIsfinite)
641 gmx_test_isfinite(HAVE_ISFINITE)
642 gmx_test__isfinite(HAVE__ISFINITE)
643 gmx_test__finite(HAVE__FINITE)
645 include(gmxTestCXX11)
646 gmx_test_cxx11(GMX_CXX11 GMX_CXX11_FLAGS)
647 if(CXX11_FLAG AND GMX_GPU)
648 #FIXME: add proper solution for progate all but cxx11 flag
649 set(CUDA_PROPAGATE_HOST_FLAGS no)
650 message(WARNING "Please manually add compiler flags to CUDA_NVCC_FLAGS. Automatic propogation temporary not working.")
654 gmx_test_xdr(GMX_SYSTEM_XDR)
655 if(NOT GMX_SYSTEM_XDR)
656 set(GMX_INTERNAL_XDR 1)
657 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
658 endif(NOT GMX_SYSTEM_XDR)
660 # include avx test source, used if the AVX flags are set below
661 include(gmxTestAVXMaskload)
663 # Process nonbonded accelerated kernels settings
665 # Note that for the backward-compatible x86 SIMD architectures, the
666 # GMX_CPU_ACCELERATION determines the maximum level of the instruction
667 # set used (e.g. GMX_CPU_ACCLERATION=SSE4.1 implies
668 # SSE2). Accordingly, there are a set of CMake variables
669 # GMX_<arch>_<feature-set> that are exported to the C code to specify
670 # CPU features that should be used. This means that the logic for
671 # requiring such backward compatibility is all located here.
672 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
673 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
675 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
677 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
678 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
679 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
680 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
682 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
683 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
684 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
685 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
687 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
689 # Only test the include after we have tried to add the correct flag for SSE2 support
690 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
692 if(NOT HAVE_EMMINTRIN_H)
693 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
694 endif(NOT HAVE_EMMINTRIN_H)
696 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
697 # The user should not be able to set this orthogonally to the acceleration
699 if (NOT ACCELERATION_QUIETLY)
700 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
703 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
705 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
706 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
707 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
708 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
709 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
710 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
711 # intrinsics when SSE2 support is enabled, so we try that instead first.
712 if (GMX_NATIVE_WINDOWS)
713 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
714 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
716 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
718 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
720 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
721 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
722 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
723 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
724 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
725 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
726 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
727 # intrinsics when SSE2 support is enabled, so we try that instead.
728 if (GMX_NATIVE_WINDOWS)
729 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
731 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
733 # This must come after we have added the -msse4.1 flag on some platforms.
734 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
736 if(NOT HAVE_SMMINTRIN_H)
737 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
738 endif(NOT HAVE_SMMINTRIN_H)
740 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
741 # The user should not be able to set this orthogonally to the acceleration
742 set(GMX_X86_SSE4_1 1)
744 if (NOT ACCELERATION_QUIETLY)
745 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
748 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_EQUAL "11.1")
749 message(FATAL_ERROR "You are using Intel compiler version 11.1, and that compiler is known to produce incorrect results with SSE4.1 acceleration. You need to use another compiler (e.g. icc 12 or newer) or different acceleration (probably slower simulations).")
751 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
753 # Set the AVX compiler flag for both these choices!
755 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
756 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
757 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
758 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
759 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
760 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
761 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
763 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
764 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
765 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
766 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
767 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
768 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
769 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
771 # Set the FMA4 flags (MSVC doesn't require any)
772 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
773 if (${CMAKE_COMPILER_ID} MATCHES "Clang")
774 message(FATAL_ERROR "Clang up to at least version 3.2 produces incorrect code for AVX_128_FMA. Sorry, but you will have to select a different compiler or acceleration.")
776 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
777 if (NOT GNU_FMA_CFLAG)
778 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
779 endif(NOT GNU_FMA_CFLAG)
780 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
781 # No big deal if we do not have xop, so no point yelling warnings about it.
782 if (CMAKE_CXX_COMPILER_LOADED)
783 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
784 if (NOT GNU_FMA_CXXFLAG)
785 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
786 endif (NOT GNU_FMA_CXXFLAG)
787 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
788 # No big deal if we do not have xop, so no point yelling warnings about it.
792 # Only test the header after we have tried to add the flag for AVX support
793 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
795 if(NOT HAVE_IMMINTRIN_H)
796 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
797 endif(NOT HAVE_IMMINTRIN_H)
799 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
800 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
801 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
802 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
804 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
808 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
809 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
810 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
812 # The user should not be able to set this orthogonally to the acceleration
813 set(GMX_X86_SSE4_1 1)
816 # But just enable one of the choices internally...
817 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
818 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
819 set(GMX_X86_AVX_128_FMA 1)
820 if (NOT ACCELERATION_QUIETLY)
821 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
824 # If we are not doing AVX_128, it must be AVX_256...
825 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
826 set(GMX_X86_AVX_256 1)
827 if (NOT ACCELERATION_QUIETLY)
828 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
832 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
833 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
834 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
836 elseif(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
838 if (CMAKE_C_COMPILER_ID MATCHES "XL")
839 GMX_TEST_CFLAG(XLC_BLUEGENEQ_CFLAG "-qarch=qp -qtune=qp" ACCELERATION_C_FLAGS)
840 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
841 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c"
842 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
844 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
847 if (CMAKE_CXX_COMPILER_ID MATCHES "XL" AND CMAKE_CXX_COMPILER_LOADED)
848 GMX_TEST_CXXFLAG(XLC_BLUEGENEQ_CXXFLAG "-qarch=qp -qtune=qp" ACCELERATION_CXX_FLAGS)
849 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
851 COMPILE_DEFINITIONS "${ACCELERATION_CXX_FLAGS")
853 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
858 message(WARNING "IBM QPX acceleration was selected and could be compiled, but the accelerated kernels are not yet available.")
859 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
861 message(FATAL_ERROR "Cannot compile IBM QPX intrinsics without the XL compiler. If you are compiling for BlueGene/Q, use 'cmake .. -DCMAKE_TOOLCHAIN_FILE=BlueGeneQ-static-XL-C' to set up the tool chain.")
863 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SPARC64_HPC_ACE")
864 set(GMX_CPU_ACCELERATION_SPARC64_HPC_ACE 1)
865 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
866 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX, Sparc64_HPC_ACE")
867 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
868 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
870 # Process QM/MM Settings
871 string(TOUPPER ${GMX_QMMM_PROGRAM} GMX_QMMM_PROGRAM)
872 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
873 set(GMX_QMMM_GAUSSIAN 1)
874 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
875 set(GMX_QMMM_MOPAC 1)
876 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
877 set(GMX_QMMM_GAMESS 1)
878 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
880 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
882 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
883 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
884 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
886 # Process FFT library settings
887 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
890 set(MKL_LIBRARIES_FORMAT_DESCRIPTION "Use full paths to library files, in the right order, and separated by semicolons.")
891 set(MKL_LIBRARIES "" CACHE STRING "List of libraries for linking to MKL. Only used with GMX_FFT_LIBRARY=mkl. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}")
892 set(MKL_INCLUDE_DIR "" CACHE PATH "Path to mkl.h (non-inclusive). Only used with GMX_FFT_LIBRARY=mkl.")
893 mark_as_advanced(FORCE MKL_LIBRARIES)
894 mark_as_advanced(FORCE MKL_INCLUDE_DIR)
895 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
902 if(GMX_BUILD_OWN_FFTW)
903 add_subdirectory(src/contrib/fftw)
905 find_package(FFTW COMPONENTS ${FFTW})
908 string(TOUPPER "${FFTW}" FFTW)
909 set(PKG_FFT "${${FFTW}_PKG}")
910 include_directories(${${FFTW}_INCLUDE_DIRS})
911 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
912 if(NOT ${FFTW}_FOUND)
913 MESSAGE(FATAL_ERROR "Cannot find FFTW 3 (with correct precision - libfftw3f for single-precision GROMACS or libfftw3 for double-precision GROMACS). Either choose the right precision, choose another FFT(W) library, enable the advanced option to let GROMACS build FFTW 3 for you, or use the really slow GROMACS built-in fftpack library.")
918 if ((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND NOT ${FFTW}_HAVE_SIMD)
919 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
922 if((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND ${FFTW}_HAVE_AVX)
923 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
924 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
927 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
928 MESSAGE(STATUS "Using external FFT library - Intel MKL")
930 # Intel 11 and up makes life somewhat easy if you just want to use
931 # all their stuff. It's not easy if you only want some of their
933 if (CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_GREATER "11")
934 # The next line takes care of everything for MKL
936 set(FFT_LINKER_FLAGS "/Qmkl=sequential")
938 set(FFT_LINKER_FLAGS "-mkl=sequential")
940 set(MKL_ERROR_MESSAGE "Make sure you have configured your compiler so that ${FFT_LINKER_FLAGS} will work.")
942 # The user will have to provide the set of magic libraries in
943 # MKL_LIBRARIES, which we cache (non-advanced), so that they
944 # don't have to keep specifying it, and can easily see that
945 # CMake is still using that information.
946 set(MKL_LIBRARIES "${MKL_LIBRARIES}" CACHE STRING "User-specified libraries for linking to MKL")
947 mark_as_advanced(CLEAR MKL_LIBRARIES)
948 include_directories(${MKL_INCLUDE_DIR})
949 mark_as_advanced(CLEAR MKL_INCLUDE_DIR)
950 set(FFT_LIBRARIES "${MKL_LIBRARIES}")
951 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. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}")
952 # Convert the semi-colon separated list to a list of
953 # command-line linker arguments so that code using our
954 # pkgconfig setup can use it.
955 string(REGEX REPLACE ";" " " PKG_FFT_LIBS "${MKL_LIBRARIES}")
958 # Check MKL works. If we were in a non-global scope, we wouldn't
959 # have to play nicely.
960 set(old_CMAKE_REQUIRED_FLAGS "${CMAKE_REQUIRED_FLAGS}")
961 set(CMAKE_REQUIRED_FLAGS "${FFT_LINKER_FLAGS}")
962 set(old_CMAKE_REQUIRED_LIBRARIES "${CMAKE_REQUIRED_LIBRARIES}")
963 set(CMAKE_REQUIRED_LIBRARIES "${FFT_LIBRARIES}")
965 check_function_exists(DftiCreateDescriptor TEST_MKL)
967 set(CMAKE_REQUIRED_FLAGS "${old_CMAKE_REQUIRED_FLAGS}")
968 set(CMAKE_REQUIRED_LIBRARIES "${old_CMAKE_REQUIRED_LIBRARIES}")
971 # Hack to help the user vary MKL settings until they work.
972 # TODO Make this logic more useful.
973 unset(TEST_MKL CACHE)
974 message(FATAL_ERROR "Linking with MKL was requested, but was not successful. ${MKL_ERROR_MESSAGE}")
977 # Set variables to signal that we have MKL available and should use it for FFTs.
981 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
982 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
983 # set(GMX_FFT_ACML 1)
984 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
985 MESSAGE(STATUS "Using internal FFT library - fftpack")
986 set(GMX_FFT_FFTPACK 1)
987 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
988 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
989 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
991 # enable threaded fftw3 if we've found it
992 if(FFTW3_THREADS OR FFTW3F_THREADS)
993 add_definitions(-DFFT5D_FFTW_THREADS)
996 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
997 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
998 # MKL has BLAS/LAPACK routines
999 if(NOT HAVE_LIBMKL AND NOT ACCELERATE_FRAMEWORK)
1000 if(GMX_EXTERNAL_BLAS)
1002 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
1004 set(BLAS_FIND_QUIETLY ON)
1007 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
1009 MESSAGE(STATUS "Using internal BLAS library")
1010 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
1012 endif(GMX_BLAS_USER)
1013 endif(GMX_EXTERNAL_BLAS)
1014 if(GMX_EXTERNAL_LAPACK)
1015 if (GMX_LAPACK_USER)
1016 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
1017 else(GMX_LAPACK_USER)
1018 set(LAPACK_FIND_QUIETLY ON)
1019 find_package(LAPACK)
1021 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
1023 MESSAGE(STATUS "Using internal LAPACK library")
1024 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
1026 endif(GMX_LAPACK_USER)
1027 endif(GMX_EXTERNAL_LAPACK)
1029 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1030 mark_as_advanced(GMX_EXTERNAL_BLAS)
1032 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1034 if(GMX_LOAD_PLUGINS)
1035 if(CYGWIN OR NOT WIN32)
1036 # Native Windows does not have, nor need dlopen
1037 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1038 include(gmxTestdlopen)
1039 gmx_test_dlopen(HAVE_DLOPEN)
1042 # so, should we use plug-ins?
1043 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1046 "Found the ability to use plug-ins when building shared libaries, "
1047 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1050 if(NOT GMX_VMD_PLUGIN_PATH)
1053 set(GMX_USE_PLUGINS ON)
1054 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1055 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1059 endif(GMX_LOAD_PLUGINS)
1060 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1062 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1063 if(NOT CMAKE_CROSSCOMPILING)
1064 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1066 message(STATUS "Building the man pages is not available when "
1067 "cross-compiling the developer version from git")
1070 #make sure source package contains all man pages
1071 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1072 message(FATAL_ERROR "Man pages are missing from source package.")
1075 mark_as_advanced(GMX_BUILD_MANPAGES)
1077 # Math and thread libraries must often come after all others when linking...
1079 list(APPEND GMX_EXTRA_LIBRARIES m)
1083 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1084 "Path to swindirect.h")
1085 include_directories(${COREWRAP_INCLUDE_DIR})
1086 set_property(CACHE GMX_COOL_QUOTES VALUE OFF)
1089 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1090 # these are set after everything else
1091 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
1092 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_C_FLAGS}")
1093 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${CMAKE_CXX_FLAGS}")
1094 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
1095 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
1097 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
1098 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CFLAGS}")
1099 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
1100 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
1101 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${GMXC_CXXFLAGS}")
1102 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
1103 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
1104 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
1105 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1109 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1110 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1111 unset(OpenMP_C_FLAGS CACHE)
1112 unset(OpenMP_CXX_FLAGS CACHE)
1114 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
1115 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
1117 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1119 ######################################
1120 # Output compiler and CFLAGS used
1121 ######################################
1122 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1123 if (CMAKE_CXX_COMPILER_LOADED)
1124 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1127 ########################################################################
1128 # Specify install locations
1129 ########################################################################
1130 if ( NOT DEFINED GMXLIB )
1133 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1134 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1135 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1136 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1137 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1139 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1141 ##################################################################
1142 # Shared library settings
1143 ##################################################################
1144 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1145 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1146 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1147 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1148 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1150 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
1151 set(CMAKE_INSTALL_NAME_DIR "@rpath")
1152 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../lib")
1154 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
1158 #COPYING file: Only necessary for binary distributions.
1159 #Simpler to always install.
1160 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1162 if(GMX_EXTERNAL_BOOST)
1163 include_directories(${Boost_INCLUDE_DIRS})
1165 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
1166 # typeid not supported for minimal internal version
1167 # (would add significant amount of code)
1168 add_definitions(-DBOOST_NO_TYPEID)
1169 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
1170 # (from share/template/)
1171 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${INCL_INSTALL_DIR}/gromacs/external/boost")
1172 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
1173 DESTINATION ${INCL_INSTALL_DIR}/gromacs/external/boost
1174 COMPONENT development)
1177 add_subdirectory(doxygen)
1178 add_subdirectory(share)
1179 add_subdirectory(src)
1180 add_subdirectory(scripts)
1182 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1183 # Don't bother the user after the first configure pass.
1184 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1185 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1186 unset(CUDA_NOTFOUND_AUTO)
1187 unset(CUDA_NOTFOUND_MESSAGE)
1189 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1191 #######################
1193 #######################
1195 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1196 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1198 ###########################
1199 ADD_CUSTOM_TARGET(uninstall
1200 "${CMAKE_COMMAND}" -P
1201 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1202 ###########################
1204 ########################################################################
1206 ########################################################################
1209 mark_as_advanced(BUILD_TESTING)
1210 #gmxtests target builds all binaries required for running gmxtest
1211 add_custom_target(gmxtests DEPENDS grompp mdrun pdb2gmx gmxcheck gmx links)
1214 add_subdirectory(tests)
1215 #"check" target builds and runs all tests
1216 add_custom_target(check COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure)
1217 add_dependencies(check gmxtests tests)
1218 #TODO: Add warning if NOT REGRESSIONTEST_PATH OR NOT GMX_XML that regression/unit tests are not run.