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 "4.6.2")
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)
502 # Enable core threading facilities
503 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders")
504 # Enable tMPI C++ support
507 # enable MPI functions
509 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
511 endif(GMX_THREAD_MPI)
512 tmpi_get_source_list(THREAD_MPI_SRC)
515 # now that we have detected the dependencies, do the second configure pass
520 find_library(ACCELERATE_FRAMEWORK Accelerate)
521 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
528 if(WIN32 AND NOT CYGWIN)
529 set(GMX_NATIVE_WINDOWS 1)
532 # only bother with finding git and using version.h if the source is a git repo
533 if(GMX_GIT_VERSION_INFO)
534 if (NOT SOURCE_IS_GIT_REPOSITORY)
536 "Cannot generate git version information from source tree not under git. "
537 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
539 # We need at least git v1.5.3 be able to parse git's date output. If not
540 # found or the version is too small, we can't generate version information.
543 # Find out the git version
544 if(GIT_FOUND AND NOT GIT_VERSION)
545 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
546 OUTPUT_VARIABLE _exec_out
547 OUTPUT_STRIP_TRAILING_WHITESPACE)
548 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
549 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
550 mark_as_advanced(GIT_VERSION)
553 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
555 "No compatible git version found (>= 1.5.3 required). "
556 "Won't be able to generate development version information. "
557 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
561 # Detect boost unless GMX_EXTERNAL_BOOST is explicitly OFF
562 # Used for default if GMX_EXTERNAL_BOOST is not defined (first CMake pass)
563 if(NOT DEFINED GMX_EXTERNAL_BOOST OR GMX_EXTERNAL_BOOST)
564 find_package(Boost 1.44.0)
565 if(Boost_FOUND AND Boost_VERSION VERSION_LESS "104400")
566 set(Boost_FOUND FALSE)
568 # Print the notification only on first run, when determining the default
569 if(NOT DEFINED GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
570 message("Boost >= 1.44 not found. Using minimal internal version. "
571 "This may cause trouble if you plan on compiling/linking other "
572 "software that uses Boost against Gromacs.")
575 option(GMX_EXTERNAL_BOOST "Use external Boost instead of minimal built-in version"
577 if(GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
579 "Boost >= 1.44 not found. "
580 "You can set GMX_EXTERNAL_BOOST=OFF to compile against minimal "
581 "version of Boost included with Gromacs.")
584 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ${LIBXML2_FOUND})
585 mark_as_advanced(GMX_BUILD_UNITTESTS)
586 if (GMX_BUILD_UNITTESTS AND NOT LIBXML2_FOUND)
588 "Cannot build unit tests without libxml2. "
589 "Either set GMX_BUILD_UNITTESTS=OFF or tell CMake how to find libxml2.")
591 set(MEMORYCHECK_SUPPRESSIONS_FILE ${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp)
593 ########################################################################
594 # Generate development version info for cache
595 ########################################################################
596 # set(GEN_VERSION_INFO_INTERNAL "ON")
597 # include(gmxGenerateVersionString)
599 ########################################################################
600 # Our own GROMACS tests
601 ########################################################################
603 add_definitions( -DHAVE_CONFIG_H )
604 include_directories(${CMAKE_SOURCE_DIR}/src)
605 # Required for config.h, maybe should only be set in src/CMakeLists.txt
606 include_directories(${CMAKE_BINARY_DIR}/src)
607 # Required for gmx_header_config_gen.h to be found before installation
608 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
609 # Required for now to make old code compile
610 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
612 include(gmxTestInlineASM)
613 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
615 include(gmxSetBuildInformation)
616 gmx_set_build_information()
617 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
618 # The timestep counter headers do not include config.h
619 add_definitions(-DHAVE_RDTSCP)
620 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
622 include(gmxTestFloatFormat)
623 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
624 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
625 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
627 include(gmxTestLargeFiles)
628 gmx_test_large_files(GMX_LARGEFILES)
630 include(gmxTestSignal)
631 gmx_test_sigusr1(HAVE_SIGUSR1)
633 include(gmxTestInline)
634 gmx_test_inline(INLINE_KEYWORD)
636 include(gmxTestRestrict)
637 gmx_test_restrict(RESTRICT_KEYWORD)
639 include(gmxTestPipes)
640 gmx_test_pipes(HAVE_PIPES)
642 include(gmxTestIsfinite)
643 gmx_test_isfinite(HAVE_ISFINITE)
644 gmx_test__isfinite(HAVE__ISFINITE)
645 gmx_test__finite(HAVE__FINITE)
647 include(gmxTestCXX11)
648 gmx_test_cxx11(GMX_CXX11 GMX_CXX11_FLAGS)
649 if(CXX11_FLAG AND GMX_GPU)
650 #FIXME: add proper solution for progate all but cxx11 flag
651 set(CUDA_PROPAGATE_HOST_FLAGS no)
652 message(WARNING "Please manually add compiler flags to CUDA_NVCC_FLAGS. Automatic propogation temporary not working.")
656 gmx_test_xdr(GMX_SYSTEM_XDR)
657 if(NOT GMX_SYSTEM_XDR)
658 set(GMX_INTERNAL_XDR 1)
659 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
660 endif(NOT GMX_SYSTEM_XDR)
662 # include avx test source, used if the AVX flags are set below
663 include(gmxTestAVXMaskload)
665 # Process nonbonded accelerated kernels settings
667 # Note that for the backward-compatible x86 SIMD architectures, the
668 # GMX_CPU_ACCELERATION determines the maximum level of the instruction
669 # set used (e.g. GMX_CPU_ACCLERATION=SSE4.1 implies
670 # SSE2). Accordingly, there are a set of CMake variables
671 # GMX_<arch>_<feature-set> that are exported to the C code to specify
672 # CPU features that should be used. This means that the logic for
673 # requiring such backward compatibility is all located here.
674 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
675 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
677 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
679 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
680 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
681 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
682 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
684 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
685 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
686 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
687 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
689 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
691 # Only test the include after we have tried to add the correct flag for SSE2 support
692 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
694 if(NOT HAVE_EMMINTRIN_H)
695 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
696 endif(NOT HAVE_EMMINTRIN_H)
698 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
699 # The user should not be able to set this orthogonally to the acceleration
701 if (NOT ACCELERATION_QUIETLY)
702 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
705 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
707 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
708 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
709 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
710 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
711 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
712 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
713 # intrinsics when SSE2 support is enabled, so we try that instead first.
714 if (GMX_NATIVE_WINDOWS)
715 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
716 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
718 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
720 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
722 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
723 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
724 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
725 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
726 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
727 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
728 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
729 # intrinsics when SSE2 support is enabled, so we try that instead.
730 if (GMX_NATIVE_WINDOWS)
731 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
733 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
735 # This must come after we have added the -msse4.1 flag on some platforms.
736 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
738 if(NOT HAVE_SMMINTRIN_H)
739 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
740 endif(NOT HAVE_SMMINTRIN_H)
742 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
743 # The user should not be able to set this orthogonally to the acceleration
744 set(GMX_X86_SSE4_1 1)
746 if (NOT ACCELERATION_QUIETLY)
747 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
750 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_EQUAL "11.1")
751 message(FATAL_ERROR "You are using Intel compiler version 11.1, and that compiler is known to produce incorrect results with SSE4.1 acceleration. You need to use another compiler (e.g. icc 12 or newer) or different acceleration (probably slower simulations).")
753 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
755 # Set the AVX compiler flag for both these choices!
757 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
758 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
759 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
760 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
761 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
762 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
763 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
765 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
766 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
767 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
768 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
769 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
770 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
771 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
773 # Set the FMA4 flags (MSVC doesn't require any)
774 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
775 if (${CMAKE_COMPILER_ID} MATCHES "Clang")
776 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.")
778 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
779 if (NOT GNU_FMA_CFLAG)
780 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
781 endif(NOT GNU_FMA_CFLAG)
782 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
783 # No big deal if we do not have xop, so no point yelling warnings about it.
784 if (CMAKE_CXX_COMPILER_LOADED)
785 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
786 if (NOT GNU_FMA_CXXFLAG)
787 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
788 endif (NOT GNU_FMA_CXXFLAG)
789 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
790 # No big deal if we do not have xop, so no point yelling warnings about it.
794 # Only test the header after we have tried to add the flag for AVX support
795 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
797 if(NOT HAVE_IMMINTRIN_H)
798 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
799 endif(NOT HAVE_IMMINTRIN_H)
801 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
802 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
803 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
804 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
806 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
810 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
811 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
812 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
814 # The user should not be able to set this orthogonally to the acceleration
815 set(GMX_X86_SSE4_1 1)
818 # But just enable one of the choices internally...
819 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
820 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
821 set(GMX_X86_AVX_128_FMA 1)
822 if (NOT ACCELERATION_QUIETLY)
823 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
826 # If we are not doing AVX_128, it must be AVX_256...
827 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
828 set(GMX_X86_AVX_256 1)
829 if (NOT ACCELERATION_QUIETLY)
830 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
834 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
835 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
836 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
838 elseif(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
840 if (CMAKE_C_COMPILER_ID MATCHES "XL")
841 GMX_TEST_CFLAG(XLC_BLUEGENEQ_CFLAG "-qarch=qp -qtune=qp" ACCELERATION_C_FLAGS)
842 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
843 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c"
844 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
846 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
849 if (CMAKE_CXX_COMPILER_ID MATCHES "XL" AND CMAKE_CXX_COMPILER_LOADED)
850 GMX_TEST_CXXFLAG(XLC_BLUEGENEQ_CXXFLAG "-qarch=qp -qtune=qp" ACCELERATION_CXX_FLAGS)
851 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
853 COMPILE_DEFINITIONS "${ACCELERATION_CXX_FLAGS")
855 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
860 message(WARNING "IBM QPX acceleration was selected and could be compiled, but the accelerated kernels are not yet available.")
861 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
863 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.")
865 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SPARC64_HPC_ACE")
866 set(GMX_CPU_ACCELERATION_SPARC64_HPC_ACE 1)
867 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
868 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX, Sparc64_HPC_ACE")
869 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
870 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
872 # Process QM/MM Settings
873 string(TOUPPER ${GMX_QMMM_PROGRAM} GMX_QMMM_PROGRAM)
874 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
875 set(GMX_QMMM_GAUSSIAN 1)
876 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
877 set(GMX_QMMM_MOPAC 1)
878 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
879 set(GMX_QMMM_GAMESS 1)
880 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
882 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
884 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
885 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
886 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
888 # Process FFT library settings
889 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
892 set(MKL_LIBRARIES_FORMAT_DESCRIPTION "Use full paths to library files, in the right order, and separated by semicolons.")
893 set(MKL_LIBRARIES "" CACHE STRING "List of libraries for linking to MKL. Only used with GMX_FFT_LIBRARY=mkl. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}")
894 set(MKL_INCLUDE_DIR "" CACHE PATH "Path to mkl.h (non-inclusive). Only used with GMX_FFT_LIBRARY=mkl.")
895 mark_as_advanced(FORCE MKL_LIBRARIES)
896 mark_as_advanced(FORCE MKL_INCLUDE_DIR)
897 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
904 if(GMX_BUILD_OWN_FFTW)
905 add_subdirectory(src/contrib/fftw)
907 find_package(FFTW COMPONENTS ${FFTW})
910 string(TOUPPER "${FFTW}" FFTW)
911 set(PKG_FFT "${${FFTW}_PKG}")
912 include_directories(${${FFTW}_INCLUDE_DIRS})
913 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
914 if(NOT ${FFTW}_FOUND)
915 MESSAGE(FATAL_ERROR "Cannot find FFTW 3 (with correct precision - libfftw3f for single-precision GROMACS or libfftw3 for double-precision GROMACS). Either choose the right precision, choose another FFT(W) library, enable the advanced option to let GROMACS build FFTW 3 for you, or use the really slow GROMACS built-in fftpack library.")
920 if ((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND NOT ${FFTW}_HAVE_SIMD)
921 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
924 if((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND ${FFTW}_HAVE_AVX)
925 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
926 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
929 if(NOT "${GMX_FFT_LIBRARY}" STREQUAL "${GMX_FFT_LIBRARY_PREVIOUS_VALUE}")
930 MESSAGE(STATUS "Using external FFT library - FFTW3")
932 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
933 # Intel 11 and up makes life somewhat easy if you just want to use
934 # all their stuff. It's not easy if you only want some of their
936 if (CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_GREATER "11")
937 # The next line takes care of everything for MKL
939 set(FFT_LINKER_FLAGS "/Qmkl=sequential")
941 set(FFT_LINKER_FLAGS "-mkl=sequential")
943 set(MKL_ERROR_MESSAGE "Make sure you have configured your compiler so that ${FFT_LINKER_FLAGS} will work.")
945 # The user will have to provide the set of magic libraries in
946 # MKL_LIBRARIES, which we cache (non-advanced), so that they
947 # don't have to keep specifying it, and can easily see that
948 # CMake is still using that information.
949 set(MKL_LIBRARIES "${MKL_LIBRARIES}" CACHE STRING "User-specified libraries for linking to MKL")
950 mark_as_advanced(CLEAR MKL_LIBRARIES)
951 include_directories(${MKL_INCLUDE_DIR})
952 mark_as_advanced(CLEAR MKL_INCLUDE_DIR)
953 set(FFT_LIBRARIES "${MKL_LIBRARIES}")
954 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. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}")
955 # Convert the semi-colon separated list to a list of
956 # command-line linker arguments so that code using our
957 # pkgconfig setup can use it.
958 string(REGEX REPLACE ";" " " PKG_FFT_LIBS "${MKL_LIBRARIES}")
961 # Check MKL works. If we were in a non-global scope, we wouldn't
962 # have to play nicely.
963 set(old_CMAKE_REQUIRED_FLAGS "${CMAKE_REQUIRED_FLAGS}")
964 set(CMAKE_REQUIRED_FLAGS "${FFT_LINKER_FLAGS}")
965 set(old_CMAKE_REQUIRED_LIBRARIES "${CMAKE_REQUIRED_LIBRARIES}")
966 set(CMAKE_REQUIRED_LIBRARIES "${FFT_LIBRARIES}")
968 check_function_exists(DftiCreateDescriptor TEST_MKL)
970 set(CMAKE_REQUIRED_FLAGS "${old_CMAKE_REQUIRED_FLAGS}")
971 set(CMAKE_REQUIRED_LIBRARIES "${old_CMAKE_REQUIRED_LIBRARIES}")
974 # Hack to help the user vary MKL settings until they work.
975 # TODO Make this logic more useful.
976 unset(TEST_MKL CACHE)
977 message(FATAL_ERROR "Linking with MKL was requested, but was not successful. ${MKL_ERROR_MESSAGE}")
980 # Set variables to signal that we have MKL available and should use it for FFTs.
984 if(NOT "${GMX_FFT_LIBRARY}" STREQUAL "${GMX_FFT_LIBRARY_PREVIOUS_VALUE}")
985 MESSAGE(STATUS "Using external FFT library - Intel MKL")
988 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
989 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
990 # set(GMX_FFT_ACML 1)
991 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
992 set(GMX_FFT_FFTPACK 1)
993 if(NOT "${GMX_FFT_LIBRARY}" STREQUAL "${GMX_FFT_LIBRARY_PREVIOUS_VALUE}")
994 MESSAGE(STATUS "Using internal FFT library - fftpack")
996 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
997 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
998 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
999 set(GMX_FFT_LIBRARY_PREVIOUS_VALUE ${GMX_FFT_LIBRARY} CACHE INTERNAL "Previous value for GMX_FFT_LIBRARY, so that we can detect when it changes.")
1001 # enable threaded fftw3 if we've found it
1002 if(FFTW3_THREADS OR FFTW3F_THREADS)
1003 add_definitions(-DFFT5D_FFTW_THREADS)
1006 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
1007 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
1008 # MKL has BLAS/LAPACK routines
1009 if(NOT HAVE_LIBMKL AND NOT ACCELERATE_FRAMEWORK)
1010 if(GMX_EXTERNAL_BLAS)
1012 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
1014 set(BLAS_FIND_QUIETLY ON)
1017 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
1019 MESSAGE(STATUS "Using internal BLAS library")
1020 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
1022 endif(GMX_BLAS_USER)
1023 endif(GMX_EXTERNAL_BLAS)
1024 if(GMX_EXTERNAL_LAPACK)
1025 if (GMX_LAPACK_USER)
1026 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
1027 else(GMX_LAPACK_USER)
1028 set(LAPACK_FIND_QUIETLY ON)
1029 find_package(LAPACK)
1031 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
1033 MESSAGE(STATUS "Using internal LAPACK library")
1034 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
1036 endif(GMX_LAPACK_USER)
1037 endif(GMX_EXTERNAL_LAPACK)
1039 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1040 mark_as_advanced(GMX_EXTERNAL_BLAS)
1042 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1044 if(GMX_LOAD_PLUGINS)
1045 if(CYGWIN OR NOT WIN32)
1046 # Native Windows does not have, nor need dlopen
1047 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1048 include(gmxTestdlopen)
1049 gmx_test_dlopen(HAVE_DLOPEN)
1052 # so, should we use plug-ins?
1053 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1056 "Found the ability to use plug-ins when building shared libaries, "
1057 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1060 if(NOT GMX_VMD_PLUGIN_PATH)
1063 set(GMX_USE_PLUGINS ON)
1064 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1065 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1069 endif(GMX_LOAD_PLUGINS)
1070 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1072 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1073 if(NOT CMAKE_CROSSCOMPILING)
1074 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1076 message(STATUS "Building the man pages is not available when "
1077 "cross-compiling the developer version from git")
1080 #make sure source package contains all man pages
1081 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1082 message(FATAL_ERROR "Man pages are missing from source package.")
1085 mark_as_advanced(GMX_BUILD_MANPAGES)
1087 # Math and thread libraries must often come after all others when linking...
1089 list(APPEND GMX_EXTRA_LIBRARIES m)
1093 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1094 "Path to swindirect.h")
1095 include_directories(${COREWRAP_INCLUDE_DIR})
1096 set_property(CACHE GMX_COOL_QUOTES VALUE OFF)
1099 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1100 # these are set after everything else
1101 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
1102 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_C_FLAGS}")
1103 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${CMAKE_CXX_FLAGS}")
1104 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
1105 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
1107 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
1108 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CFLAGS}")
1109 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
1110 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
1111 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${GMXC_CXXFLAGS}")
1112 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
1113 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
1114 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
1115 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1119 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1120 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1121 unset(OpenMP_C_FLAGS CACHE)
1122 unset(OpenMP_CXX_FLAGS CACHE)
1124 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
1125 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
1127 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1129 ######################################
1130 # Output compiler and CFLAGS used
1131 ######################################
1132 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1133 if (CMAKE_CXX_COMPILER_LOADED)
1134 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1137 ########################################################################
1138 # Specify install locations
1139 ########################################################################
1140 if ( NOT DEFINED GMXLIB )
1143 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1144 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1145 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1146 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1147 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1149 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1151 ##################################################################
1152 # Shared library settings
1153 ##################################################################
1154 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1155 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1156 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1157 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1158 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1160 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
1161 set(CMAKE_INSTALL_NAME_DIR "@rpath")
1162 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../lib")
1164 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
1168 #COPYING file: Only necessary for binary distributions.
1169 #Simpler to always install.
1170 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1172 if(GMX_EXTERNAL_BOOST)
1173 include_directories(${Boost_INCLUDE_DIRS})
1175 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
1176 # typeid not supported for minimal internal version
1177 # (would add significant amount of code)
1178 add_definitions(-DBOOST_NO_TYPEID)
1179 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
1180 # (from share/template/)
1181 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${INCL_INSTALL_DIR}/gromacs/external/boost")
1182 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
1183 DESTINATION ${INCL_INSTALL_DIR}/gromacs/external/boost
1184 COMPONENT development)
1187 add_subdirectory(doxygen)
1188 add_subdirectory(share)
1189 add_subdirectory(src)
1190 add_subdirectory(scripts)
1192 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1193 # Don't bother the user after the first configure pass.
1194 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1195 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1196 unset(CUDA_NOTFOUND_AUTO)
1197 unset(CUDA_NOTFOUND_MESSAGE)
1199 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1201 #######################
1203 #######################
1205 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1206 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1208 ###########################
1209 ADD_CUSTOM_TARGET(uninstall
1210 "${CMAKE_COMMAND}" -P
1211 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1212 ###########################
1214 ########################################################################
1216 ########################################################################
1219 mark_as_advanced(BUILD_TESTING)
1220 #gmxtests target builds all binaries required for running gmxtest
1221 add_custom_target(gmxtests DEPENDS grompp mdrun pdb2gmx gmxcheck gmx links)
1224 add_subdirectory(tests)
1225 #"check" target builds and runs all tests
1226 add_custom_target(check COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure)
1227 add_dependencies(check gmxtests tests)
1228 #TODO: Add warning if NOT REGRESSIONTEST_PATH OR NOT GMX_XML that regression/unit tests are not run.