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 set(CUSTOM_VERSION_STRING ""
27 CACHE STRING "Custom version string (if empty, use hard-coded default)")
28 mark_as_advanced(CUSTOM_VERSION_STRING)
29 if (CUSTOM_VERSION_STRING)
30 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
31 endif (CUSTOM_VERSION_STRING)
33 # It is a bit irritating, but this has to be set separately for now!
34 SET(CPACK_PACKAGE_VERSION_MAJOR "5")
35 SET(CPACK_PACKAGE_VERSION_MINOR "0")
36 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
38 # The numerical gromacs version. It is 40600 for 4.6.0.
39 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
41 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
42 if(CPACK_PACKAGE_VERSION_PATCH)
44 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
47 # The API version tracks the numerical Gromacs version (for now).
48 # It is potentially different from the Gromacs version in the future, if
49 # the programs/libraries diverge from the presumably more stable API.
50 # The #define GMX_API_VERSION in version.h is set to this value to
51 # provide backward compatibility of software written against the Gromacs API.
52 set(API_VERSION ${NUM_VERSION})
54 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
55 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
58 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
59 mark_as_advanced(GMX_INSTALL_PREFIX)
61 include(gmxBuildTypeReference)
63 if(NOT CMAKE_BUILD_TYPE)
64 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
65 endif(NOT CMAKE_BUILD_TYPE)
70 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
71 set(CPACK_PACKAGE_VENDOR "gromacs.org")
72 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
73 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
74 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
75 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
76 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
77 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
78 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
79 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
80 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
82 #must come after all cpack settings!
85 set(SOURCE_IS_GIT_REPOSITORY OFF)
86 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
87 set(SOURCE_IS_GIT_REPOSITORY ON)
90 ########################################################################
91 # Check and warn if cache generated on a different host is being reused
92 ########################################################################
94 execute_process(COMMAND hostname
95 OUTPUT_VARIABLE TMP_HOSTNAME
96 OUTPUT_STRIP_TRAILING_WHITESPACE)
97 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
99 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
100 is being reused! This could lead to inconsitencies; therefore, it is
101 recommended to regenerate the cache!")
103 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
104 "Hostname of the machine where the cache was generated.")
107 ########################################################################
108 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
109 mark_as_advanced(GMX_COOL_QUOTES)
111 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
112 # User input options #
113 ########################################################################
114 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
115 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
116 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
117 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
118 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
119 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
120 mark_as_advanced(GMX_FAHCORE)
122 # decide on GPU settings based on user-settings and GPU/CUDA detection
123 include(gmxManageGPU)
125 # TODO: move OpenMM to contrib
126 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
127 mark_as_advanced(GMX_OPENMM)
129 include(gmxDetectAcceleration)
130 if(NOT DEFINED GMX_CPU_ACCELERATION)
131 if(CMAKE_CROSSCOMPILING)
132 if("${CMAKE_SYSTEM_NAME}" MATCHES "BlueGeneQ")
133 set(GMX_SUGGESTED_CPU_ACCELERATION "IBM_QPX")
135 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
137 else(CMAKE_CROSSCOMPILING)
138 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
139 endif(CMAKE_CROSSCOMPILING)
140 endif(NOT DEFINED GMX_CPU_ACCELERATION)
142 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
143 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX")
145 set(GMX_FFT_LIBRARY "fftw3"
146 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
147 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)
148 mark_as_advanced(GMX_BUILD_OWN_FFTW)
149 option(GMX_DISABLE_FFTW_MEASURE
150 "Do not optimize FFTW setups (not needed with SSE)" OFF)
151 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
152 set(GMX_QMMM_PROGRAM "none"
153 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
154 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
155 mark_as_advanced(GMX_BROKEN_CALLOC)
156 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
157 mark_as_advanced(GMX_MPI_IN_PLACE)
158 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
159 mark_as_advanced(GMX_LOAD_PLUGINS)
161 option(GMX_GPU "Enable GPU acceleration" ON)
162 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
164 option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY})
165 mark_as_advanced(GMX_GIT_VERSION_INFO)
167 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)
169 option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON)
173 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)
174 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
177 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
178 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
180 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
181 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
183 ######################################################################
185 # These need to be done early (before further tests).
186 #####################################################################
188 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
189 # are used with permission from CMake v2.8.9 so that GROMACS can detect
190 # invalid options with the Intel Compilers.
191 # These files should be removed from the source tree when a CMake version that
192 # includes the features in question becomes required for building GROMACS.
193 include(CheckCCompilerFlag)
194 include(CheckCXXCompilerFlag)
196 # Get compiler version information, needs to be done early as check that depend
197 # on compiler verison follow below.
198 include(gmxGetCompilerInfo)
199 get_compiler_version()
201 # First exclude compilers known to not work with OpenMP although claim to support it:
202 # gcc 4.2.1 and gcc-llvm 4.2.1 (also claims to be 4.2.1) on Mac OS X
203 # This fixes redmine 900 and needs to run before OpenMP flags are set below.
204 if (CMAKE_SYSTEM_NAME STREQUAL "Darwin" AND
205 (CMAKE_COMPILER_IS_GNUCC AND C_COMPILER_VERSION AND C_COMPILER_VERSION VERSION_LESS 4.3))
206 message(STATUS "OpenMP multithreading not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled")
207 set(GMX_OPENMP OFF CACHE BOOL
208 "OpenMP multithreading not not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled!" FORCE)
211 # OpenMP check must come before other CFLAGS!
215 # CMake on Windows doesn't support linker flags passed to target_link_libraries
216 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
217 if(NOT (WIN32 AND NOT CYGWIN))
218 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP AND NOT APPLE)
219 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
220 set(OpenMP_SHARED_LINKER_FLAGS "")
222 # Only set a linker flag if the user didn't set them manually
223 if(NOT DEFINED OpenMP_LINKER_FLAGS)
224 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
226 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
227 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
233 "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.")
234 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
242 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
243 # Detect here whether applying a workaround is needed and will apply it later
244 # on the affected files.
245 include(gmxGCC44O3BugWorkaround)
246 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
248 # clang 3.0 is buggy for some unknown reason detected during adding
249 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
250 # that is, we should replace these tests with a compiler feature test,
251 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
253 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
254 # the compiler version for us. So we need a manual check for clang 3.0.
255 include(gmxDetectClang30)
256 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
257 if(COMPILER_IS_CLANG_3_0)
258 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
261 if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
262 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.")
265 ########################################################################
266 # Set up binary and library suffixing
267 ########################################################################
268 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
269 set(GMX_LIBS_SUFFIX ""
270 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
271 if (GMX_DEFAULT_SUFFIX)
272 set(GMX_BINARY_SUFFIX "")
273 set(GMX_LIBS_SUFFIX "")
275 set(GMX_BINARY_SUFFIX "_mpi")
276 set(GMX_LIBS_SUFFIX "_mpi")
279 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
280 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
282 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
283 if (NOT SUFFIX_QUIETLY)
284 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
285 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
286 endif (NOT SUFFIX_QUIETLY)
287 else(GMX_DEFAULT_SUFFIX)
288 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
289 if (NOT SUFFIX_QUIETLY)
290 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
291 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
292 endif (NOT SUFFIX_QUIETLY)
293 endif(GMX_DEFAULT_SUFFIX)
294 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
298 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
300 if(GMX_SOFTWARE_INVSQRT)
301 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
302 endif(GMX_SOFTWARE_INVSQRT)
306 ########################################################################
307 # Basic system tests (standard libraries, headers, functions, types) #
308 ########################################################################
309 include(CheckIncludeFiles)
310 include(CheckIncludeFileCXX)
311 check_include_files(unistd.h HAVE_UNISTD_H)
312 check_include_files(pwd.h HAVE_PWD_H)
313 check_include_files(pthread.h HAVE_PTHREAD_H)
314 check_include_files(dirent.h HAVE_DIRENT_H)
315 check_include_files(sys/time.h HAVE_SYS_TIME_H)
316 check_include_files(io.h HAVE_IO_H)
317 check_include_files(sched.h HAVE_SCHED_H)
319 check_include_files(regex.h HAVE_POSIX_REGEX)
320 check_include_file_cxx(regex HAVE_CXX11_REGEX)
321 # TODO: It could be nice to inform the user if no regex support is found,
322 # as selections won't be fully functional.
324 include(CheckFunctionExists)
325 check_function_exists(strdup HAVE_STRDUP)
326 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
327 check_function_exists(memalign HAVE_MEMALIGN)
328 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
329 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
330 check_function_exists(fsync HAVE_FSYNC)
331 check_function_exists(_fileno HAVE__FILENO)
332 check_function_exists(fileno HAVE_FILENO)
333 check_function_exists(_commit HAVE__COMMIT)
334 check_function_exists(sigaction HAVE_SIGACTION)
335 check_function_exists(sysconf HAVE_SYSCONF)
336 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
337 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
338 check_function_exists(rsqrt HAVE_RSQRT)
339 check_function_exists(rsqrtf HAVE_RSQRTF)
340 check_function_exists(sqrtf HAVE_SQRTF)
342 include(CheckLibraryExists)
343 check_library_exists(m sqrt "" HAVE_LIBM)
344 check_library_exists(m cbrt "" HAVE_CBRT)
347 include(CheckTypeSize)
349 check_type_size("int" SIZEOF_INT)
350 check_type_size("long int" SIZEOF_LONG_INT)
351 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
352 check_type_size("off_t" SIZEOF_OFF_T)
353 check_type_size("void *" SIZEOF_VOIDP)
355 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
357 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
358 set(GMX_64_BIT FALSE)
359 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
361 include(TestBigEndian)
362 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
365 if(APPLE OR CYGWIN OR ${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD")
366 # Maybe Solaris should be here? Patch this if you know!
367 SET(SHARED_LIBS_DEFAULT ON)
368 elseif(WIN32 OR ${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
369 # Support for shared libs on native Windows is a bit new. Its
370 # default might change later if/when we sort things out. Also,
371 # Cray should go here. What variable value can detect it?
372 SET(SHARED_LIBS_DEFAULT OFF)
374 message(STATUS "Defaulting to building static libraries")
375 SET(SHARED_LIBS_DEFAULT OFF)
378 # Management of GROMACS options for specific toolchains should go
379 # here. Because the initial settings for some of the main options have
380 # already happened, but things like library detection and MPI compiler
381 # feature detection have not, the docstrings for any over-rides of
382 # GROMACS defaults or user settings will make sense. Also, any
383 # toolchain-related reasons for choosing whether to detect various
384 # things can be sorted out now, before the detection takes place.
385 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
386 include(gmxManageBlueGene)
389 if(UNIX AND GMX_PREFER_STATIC_LIBS AND SHARED_LIBS_DEFAULT)
390 if(BUILD_SHARED_LIBS)
391 # Warn the user about the combination. But don't overwrite the request.
392 message(WARNING "Searching for static libraries requested, and building shared Gromacs libraries requested. This might cause problems linking later.")
393 elseif(NOT DEFINED BUILD_SHARED_LIBS)
394 # Change default to OFF. Don't warn if it's already off.
395 message(WARNING "Searching for static libraries requested, so the GROMACS libraries will also be built statically (BUILD_SHARED_LIBS=OFF)")
396 set(SHARED_LIBS_DEFAULT OFF)
400 # By now, all tool chains should have spoken up if they care about
401 # the setting of SHARED_LIBS_DEFAULT.
402 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI, or on some HPC systems)" ${SHARED_LIBS_DEFAULT})
404 ########################################################################
405 #Process MPI settings
406 ########################################################################
407 include(gmxManageMPI)
409 ########################################################################
410 # Find external packages #
411 ########################################################################
412 if(UNIX AND GMX_PREFER_STATIC_LIBS)
413 # On Linux .a is the static library suffix, on Mac OS X .lib can also
414 # be used, so we'll add both to the preference list.
415 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
418 IF( WIN32 AND NOT CYGWIN)
419 # This makes windows.h not declare min/max as macros that would break
420 # C++ code using std::min/std::max.
421 add_definitions(-DNOMINMAX)
423 if (NOT BUILD_SHARED_LIBS)
424 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
425 if(NOT GMX_PREFER_STATIC_LIBS)
426 message(WARNING "Shared system libraries requested, and static Gromacs libraries requested.")
429 message(FATAL_ERROR "BUILD_SHARED_LIBS not yet working for Windows in the master branch")
430 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" OFF)
431 if(GMX_PREFER_STATIC_LIBS)
432 #this combination segfaults (illigal passing of file handles)
433 message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
435 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
436 set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
438 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
440 IF (GMX_PREFER_STATIC_LIBS)
441 #Only setting Debug and Release flags. Others configurations are current not used.
442 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
443 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
444 if(CMAKE_CXX_COMPILER_LOADED)
445 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
446 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
449 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
450 if(BUILD_SHARED_LIBS) #not sure why incremental building with shared libs doesn't work
451 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
456 option(GMX_XML "Use libxml2 to parse xml files" ON)
458 find_package(LibXml2)
461 include_directories(${LIBXML2_INCLUDE_DIR})
462 set(PKG_XML libxml-2.0)
463 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
467 option(GMX_GSL "Add support for gsl" OFF)
472 include_directories(${GSL_INCLUDE_DIR})
478 option(GMX_X11 "Use X window system" OFF)
481 # X11 includes/libraries are only set in the ngmx subdirectory!
488 set(THREAD_MPI_LIB thread_mpi)
490 tmpi_get_source_list(THREAD_MPI_SRC CXX)
491 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
494 tmpi_get_source_list(THREAD_MPI_SRC CXX NOMPI)
495 endif(GMX_THREAD_MPI)
498 # now that we have detected the dependencies, do the second configure pass
503 find_library(ACCELERATE_FRAMEWORK Accelerate)
504 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
511 if(WIN32 AND NOT CYGWIN)
512 set(GMX_NATIVE_WINDOWS 1)
515 # only bother with finding git and using version.h if the source is a git repo
516 if(GMX_GIT_VERSION_INFO)
517 if (NOT SOURCE_IS_GIT_REPOSITORY)
519 "Cannot generate git version information from source tree not under git. "
520 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
522 # We need at least git v1.5.3 be able to parse git's date output. If not
523 # found or the version is too small, we can't generate version information.
526 # Find out the git version
527 if(GIT_FOUND AND NOT GIT_VERSION)
528 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
529 OUTPUT_VARIABLE _exec_out
530 OUTPUT_STRIP_TRAILING_WHITESPACE)
531 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
532 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
533 mark_as_advanced(GIT_VERSION)
536 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
538 "No compatible git version found (>= 1.5.3 required). "
539 "Won't be able to generate development version information. "
540 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
544 option(GMX_INTERNAL_BOOST "Use minimal internal version of boost" OFF)
545 if ( NOT GMX_INTERNAL_BOOST )
546 find_package( Boost 1.44.0 )
547 else ( NOT GMX_INTERNAL_BOOST )
548 set (Boost_FOUND FALSE)
549 endif( NOT GMX_INTERNAL_BOOST )
551 if(Boost_FOUND AND NOT Boost_VERSION VERSION_LESS "104400" )
552 include_directories(${Boost_INCLUDE_DIRS})
554 if(NOT BOOST_QUIETLY)
555 message("Boost >= 1.44 not found. Using minimal internal version. Not recommended if GROMACS is used as library!")
557 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
558 add_definitions( -DBOOST_NO_TYPEID ) #TYPEID not supported for minimal internal version (would add significant more code)
559 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
560 # (from share/template/)
561 # TODO: Reorder stuff such that INCL_INSTALL_DIR could be used here
562 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${GMX_INSTALL_PREFIX}include/gromacs/external/boost")
563 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
564 DESTINATION ${GMX_INSTALL_PREFIX}include/gromacs/external/boost
565 COMPONENT development)
567 set(BOOST_QUIETLY TRUE CACHE INTERNAL "")
570 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ON)
572 set(GMX_BUILD_UNITTESTS OFF)
573 endif (LIBXML2_FOUND)
574 mark_as_advanced(GMX_BUILD_UNITTESTS)
575 set(MEMORYCHECK_SUPPRESSIONS_FILE ${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp)
577 ########################################################################
578 # Generate development version info for cache
579 ########################################################################
580 # set(GEN_VERSION_INFO_INTERNAL "ON")
581 # include(gmxGenerateVersionString)
583 ########################################################################
584 # Our own GROMACS tests
585 ########################################################################
587 add_definitions( -DHAVE_CONFIG_H )
588 include_directories(${CMAKE_SOURCE_DIR}/src)
589 # Required for config.h, maybe should only be set in src/CMakeLists.txt
590 include_directories(${CMAKE_BINARY_DIR}/src)
591 # Required for gmx_header_config_gen.h to be found before installation
592 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
593 # Required for now to make old code compile
594 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
596 include(gmxTestInlineASM)
597 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
599 include(gmxSetBuildInformation)
600 gmx_set_build_information()
601 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
602 # The timestep counter headers do not include config.h
603 add_definitions(-DHAVE_RDTSCP)
604 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
606 include(gmxTestFloatFormat)
607 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
608 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
609 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
611 include(gmxTestLargeFiles)
612 gmx_test_large_files(GMX_LARGEFILES)
614 include(gmxTestSignal)
615 gmx_test_sigusr1(HAVE_SIGUSR1)
617 include(gmxTestInline)
618 gmx_test_inline(INLINE_KEYWORD)
620 include(gmxTestRestrict)
621 gmx_test_restrict(RESTRICT_KEYWORD)
623 include(gmxTestPipes)
624 gmx_test_pipes(HAVE_PIPES)
626 include(gmxTestIsfinite)
627 gmx_test_isfinite(HAVE_ISFINITE)
628 gmx_test__isfinite(HAVE__ISFINITE)
629 gmx_test__finite(HAVE__FINITE)
631 include(gmxTestCXX11)
632 gmx_test_cxx11(GMX_CXX11 GMX_CXX11_FLAGS)
633 if(CXX11_FLAG AND GMX_GPU)
634 #FIXME: add proper solution for progate all but cxx11 flag
635 set(CUDA_PROPAGATE_HOST_FLAGS no)
636 message(WARNING "Please manually add compiler flags to CUDA_NVCC_FLAGS. Automatic propogation temporary not working.")
640 gmx_test_xdr(GMX_SYSTEM_XDR)
641 if(NOT GMX_SYSTEM_XDR)
642 set(GMX_INTERNAL_XDR 1)
643 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
644 endif(NOT GMX_SYSTEM_XDR)
646 # include avx test source, used if the AVX flags are set below
647 include(gmxTestAVXMaskload)
649 # Process nonbonded accelerated kernels settings
650 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
651 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
653 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
655 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
656 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
657 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
658 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
660 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
661 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
662 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
663 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
665 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
667 # Only test the include after we have tried to add the correct flag for SSE2 support
668 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
670 if(NOT HAVE_EMMINTRIN_H)
671 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
672 endif(NOT HAVE_EMMINTRIN_H)
674 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
675 # The user should not be able to set this orthogonally to the acceleration
677 if (NOT ACCELERATION_QUIETLY)
678 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
681 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
683 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
684 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
685 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
686 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
687 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
688 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
689 # intrinsics when SSE2 support is enabled, so we try that instead first.
690 if (GMX_NATIVE_WINDOWS)
691 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
692 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
694 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
696 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
698 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
699 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
700 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
701 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
702 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
703 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
704 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
705 # intrinsics when SSE2 support is enabled, so we try that instead.
706 if (GMX_NATIVE_WINDOWS)
707 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
709 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
711 # This must come after we have added the -msse4.1 flag on some platforms.
712 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
714 if(NOT HAVE_SMMINTRIN_H)
715 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
716 endif(NOT HAVE_SMMINTRIN_H)
718 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
719 # The user should not be able to set this orthogonally to the acceleration
720 set(GMX_X86_SSE4_1 1)
722 if (NOT ACCELERATION_QUIETLY)
723 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
726 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
728 # Set the AVX compiler flag for both these choices!
730 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
731 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
732 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
733 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
734 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
735 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
736 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
738 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
739 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
740 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
741 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
742 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
743 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
744 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
746 # Set the FMA4 flags (MSVC doesn't require any)
747 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
748 if (${CMAKE_COMPILER_ID} MATCHES "Clang")
749 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.")
751 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
752 if (NOT GNU_FMA_CFLAG)
753 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
754 endif(NOT GNU_FMA_CFLAG)
755 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
756 # No big deal if we do not have xop, so no point yelling warnings about it.
757 if (CMAKE_CXX_COMPILER_LOADED)
758 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
759 if (NOT GNU_FMA_CXXFLAG)
760 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
761 endif (NOT GNU_FMA_CXXFLAG)
762 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
763 # No big deal if we do not have xop, so no point yelling warnings about it.
767 # Only test the header after we have tried to add the flag for AVX support
768 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
770 if(NOT HAVE_IMMINTRIN_H)
771 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
772 endif(NOT HAVE_IMMINTRIN_H)
774 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
775 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
776 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
777 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
779 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
783 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
784 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
785 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
787 # The user should not be able to set this orthogonally to the acceleration
788 set(GMX_X86_SSE4_1 1)
791 # But just enable one of the choices internally...
792 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
793 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
794 set(GMX_X86_AVX_128_FMA 1)
795 if (NOT ACCELERATION_QUIETLY)
796 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
799 # If we are not doing AVX_128, it must be AVX_256...
800 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
801 set(GMX_X86_AVX_256 1)
802 if (NOT ACCELERATION_QUIETLY)
803 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
807 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
808 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
809 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
811 else(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
813 if (CMAKE_C_COMPILER_ID MATCHES "XL")
814 GMX_TEST_CFLAG(XLC_BLUEGENEQ_CFLAG "-qarch=qp -qtune=qp" ACCELERATION_C_FLAGS)
815 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
816 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c"
817 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
819 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
822 if (CMAKE_CXX_COMPILER_ID MATCHES "XL" AND CMAKE_CXX_COMPILER_LOADED)
823 GMX_TEST_CXXFLAG(XLC_BLUEGENEQ_CXXFLAG "-qarch=qp -qtune=qp" ACCELERATION_CXX_FLAGS)
824 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
826 COMPILE_DEFINITIONS "${ACCELERATION_CXX_FLAGS")
828 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
833 message(WARNING "IBM QPX acceleration was selected and could be compiled, but the accelerated kernels are not yet available.")
834 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
836 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.")
839 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
840 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX")
841 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
842 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
844 # Process QM/MM Settings
845 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
846 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
847 set(GMX_QMMM_GAUSSIAN 1)
848 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
849 set(GMX_QMMM_MOPAC 1)
850 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
851 set(GMX_QMMM_GAMESS 1)
852 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
854 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
856 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
857 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
858 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
860 # Process FFT library settings
861 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
864 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
871 if(GMX_BUILD_OWN_FFTW)
872 add_subdirectory(src/contrib/fftw)
874 find_package(FFTW COMPONENTS ${FFTW})
877 string(TOUPPER "${FFTW}" FFTW)
878 set(PKG_FFT "${${FFTW}_PKG}")
879 include_directories(${${FFTW}_INCLUDE_DIRS})
880 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
881 if(NOT ${FFTW}_FOUND)
882 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.")
887 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
888 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
891 if(NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND ${FFTW}_HAVE_AVX)
892 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
893 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
896 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
897 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
898 find_package(MKL REQUIRED)
899 include_directories(${MKL_INCLUDE_DIR})
900 set(FFT_LIBRARIES ${MKL_LIBRARIES})
901 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
906 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
907 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
908 # set(GMX_FFT_ACML 1)
909 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
910 MESSAGE(STATUS "Using internal FFT library - fftpack")
911 set(GMX_FFT_FFTPACK 1)
912 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
913 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
914 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
916 # enable threaded fftw3 if we've found it
917 if(FFTW3_THREADS OR FFTW3F_THREADS)
918 add_definitions(-DFFT5D_FFTW_THREADS)
921 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
922 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
923 # MKL has BLAS/LAPACK routines
924 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
925 if(GMX_EXTERNAL_BLAS)
927 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
929 set(BLAS_FIND_QUIETLY ON)
932 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
934 MESSAGE(STATUS "Using internal BLAS library")
935 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
938 endif(GMX_EXTERNAL_BLAS)
939 if(GMX_EXTERNAL_LAPACK)
941 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
942 else(GMX_LAPACK_USER)
943 set(LAPACK_FIND_QUIETLY ON)
946 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
948 MESSAGE(STATUS "Using internal LAPACK library")
949 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
951 endif(GMX_LAPACK_USER)
952 endif(GMX_EXTERNAL_LAPACK)
954 mark_as_advanced(GMX_EXTERNAL_LAPACK)
955 mark_as_advanced(GMX_EXTERNAL_BLAS)
957 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
960 if(CYGWIN OR NOT WIN32)
961 # Native Windows does not have, nor need dlopen
962 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
963 include(gmxTestdlopen)
964 gmx_test_dlopen(HAVE_DLOPEN)
967 # so, should we use plug-ins?
968 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
971 "Found the ability to use plug-ins when building shared libaries, "
972 "so will compile to use plug-ins (e.g. to read VMD-supported file "
975 if(NOT GMX_VMD_PLUGIN_PATH)
978 set(GMX_USE_PLUGINS ON)
979 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
980 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
984 endif(GMX_LOAD_PLUGINS)
985 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
987 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
988 if(NOT CMAKE_CROSSCOMPILING)
989 option(GMX_BUILD_MANPAGES "Build man pages" ON)
991 message(STATUS "Building the man pages is not available when "
992 "cross-compiling the developer version from git")
995 #make sure source package contains all man pages
996 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
997 message(FATAL_ERROR "Man pages are missing from source package.")
1000 mark_as_advanced(GMX_BUILD_MANPAGES)
1002 # Math and thread libraries must often come after all others when linking...
1004 list(APPEND GMX_EXTRA_LIBRARIES m)
1008 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1009 "Path to swindirect.h")
1010 include_directories(${COREWRAP_INCLUDE_DIR})
1011 set_property(CACHE GMX_COOL_QUOTES VALUE OFF)
1014 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1015 # these are set after everything else
1016 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
1017 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_C_FLAGS}")
1018 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${CMAKE_CXX_FLAGS}")
1019 set(CMAKE_EXE_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
1020 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
1022 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
1023 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CFLAGS}")
1024 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
1025 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
1026 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${GMXC_CXXFLAGS}")
1027 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
1028 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
1029 message("CMAKE_EXE_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1030 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1034 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1035 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1036 unset(OpenMP_C_FLAGS CACHE)
1037 unset(OpenMP_CXX_FLAGS CACHE)
1039 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
1040 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
1042 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1044 ######################################
1045 # Output compiler and CFLAGS used
1046 ######################################
1047 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1048 if (CMAKE_CXX_COMPILER_LOADED)
1049 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1052 ########################################################################
1053 # Specify install locations and which subdirectories to process #
1054 ########################################################################
1055 if ( NOT DEFINED GMXLIB )
1058 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1059 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1060 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1061 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1062 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1064 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1066 ##################################################################
1067 # Shared library settings
1068 ##################################################################
1069 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1070 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1071 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1072 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1073 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1075 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
1076 set(CMAKE_INSTALL_NAME_DIR "@rpath")
1077 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../lib")
1079 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
1083 #COPYING file: Only necessary for binary distributions.
1084 #Simpler to always install.
1085 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1087 add_subdirectory(doxygen)
1088 add_subdirectory(share)
1089 add_subdirectory(src)
1090 add_subdirectory(scripts)
1092 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1093 # Don't bother the user after the first configure pass.
1094 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1095 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1096 unset(CUDA_NOTFOUND_AUTO)
1097 unset(CUDA_NOTFOUND_MESSAGE)
1099 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1101 #######################
1103 #######################
1105 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1106 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1108 ###########################
1109 ADD_CUSTOM_TARGET(uninstall
1110 "${CMAKE_COMMAND}" -P
1111 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1112 ###########################
1114 ########################################################################
1116 ########################################################################
1119 mark_as_advanced(BUILD_TESTING)
1120 #gmxtests target builds all binaries required for running gmxtest
1121 add_custom_target(gmxtests DEPENDS grompp mdrun pdb2gmx gmxcheck gmx)
1124 add_subdirectory(tests)
1125 if(REGRESSIONTEST_PATH)
1126 #check target builds all to run tests and the runs tests
1127 add_custom_target(check COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure)
1128 add_dependencies(check gmxtests)
1130 add_custom_target(check COMMAND ${CMAKE_COMMAND} -E echo "WARNING: No tests are run. Running the tests requires either of the cmake variables REGRESSIONTEST_PATH or REGRESSIONTEST_DOWNLOAD to be set.")