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 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_LESS "12.0.0")
266 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.")
269 ########################################################################
270 # Set up binary and library suffixing
271 ########################################################################
272 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
273 set(GMX_LIBS_SUFFIX ""
274 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
275 if (GMX_DEFAULT_SUFFIX)
276 set(GMX_BINARY_SUFFIX "")
277 set(GMX_LIBS_SUFFIX "")
279 set(GMX_BINARY_SUFFIX "_mpi")
280 set(GMX_LIBS_SUFFIX "_mpi")
283 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
284 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
286 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
287 if (NOT SUFFIX_QUIETLY)
288 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
289 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
290 endif (NOT SUFFIX_QUIETLY)
291 else(GMX_DEFAULT_SUFFIX)
292 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
293 if (NOT SUFFIX_QUIETLY)
294 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
295 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
296 endif (NOT SUFFIX_QUIETLY)
297 endif(GMX_DEFAULT_SUFFIX)
298 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
302 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
304 if(GMX_SOFTWARE_INVSQRT)
305 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
306 endif(GMX_SOFTWARE_INVSQRT)
310 ########################################################################
311 # Basic system tests (standard libraries, headers, functions, types) #
312 ########################################################################
313 include(CheckIncludeFiles)
314 include(CheckIncludeFileCXX)
315 check_include_files(unistd.h HAVE_UNISTD_H)
316 check_include_files(pwd.h HAVE_PWD_H)
317 check_include_files(pthread.h HAVE_PTHREAD_H)
318 check_include_files(dirent.h HAVE_DIRENT_H)
319 check_include_files(sys/time.h HAVE_SYS_TIME_H)
320 check_include_files(io.h HAVE_IO_H)
321 check_include_files(sched.h HAVE_SCHED_H)
323 check_include_files(regex.h HAVE_POSIX_REGEX)
324 check_include_file_cxx(regex HAVE_CXX11_REGEX)
325 # TODO: It could be nice to inform the user if no regex support is found,
326 # as selections won't be fully functional.
328 include(CheckFunctionExists)
329 check_function_exists(strdup HAVE_STRDUP)
330 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
331 check_function_exists(memalign HAVE_MEMALIGN)
332 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
333 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
334 check_function_exists(fsync HAVE_FSYNC)
335 check_function_exists(_fileno HAVE__FILENO)
336 check_function_exists(fileno HAVE_FILENO)
337 check_function_exists(_commit HAVE__COMMIT)
338 check_function_exists(sigaction HAVE_SIGACTION)
339 check_function_exists(sysconf HAVE_SYSCONF)
340 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
341 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
342 check_function_exists(rsqrt HAVE_RSQRT)
343 check_function_exists(rsqrtf HAVE_RSQRTF)
344 check_function_exists(sqrtf HAVE_SQRTF)
346 include(CheckLibraryExists)
347 check_library_exists(m sqrt "" HAVE_LIBM)
348 check_library_exists(m cbrt "" HAVE_CBRT)
351 include(CheckTypeSize)
353 check_type_size("int" SIZEOF_INT)
354 check_type_size("long int" SIZEOF_LONG_INT)
355 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
356 check_type_size("off_t" SIZEOF_OFF_T)
357 check_type_size("void *" SIZEOF_VOIDP)
359 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
361 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
362 set(GMX_64_BIT FALSE)
363 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
365 include(TestBigEndian)
366 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
369 if(APPLE OR CYGWIN OR ${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD")
370 # Maybe Solaris should be here? Patch this if you know!
371 SET(SHARED_LIBS_DEFAULT ON)
372 elseif(WIN32 OR ${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
373 # Support for shared libs on native Windows is a bit new. Its
374 # default might change later if/when we sort things out. Also,
375 # Cray should go here. What variable value can detect it?
376 SET(SHARED_LIBS_DEFAULT OFF)
378 message(STATUS "Defaulting to building static libraries")
379 SET(SHARED_LIBS_DEFAULT OFF)
382 # Management of GROMACS options for specific toolchains should go
383 # here. Because the initial settings for some of the main options have
384 # already happened, but things like library detection and MPI compiler
385 # feature detection have not, the docstrings for any over-rides of
386 # GROMACS defaults or user settings will make sense. Also, any
387 # toolchain-related reasons for choosing whether to detect various
388 # things can be sorted out now, before the detection takes place.
389 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
390 include(gmxManageBlueGene)
393 if(UNIX AND GMX_PREFER_STATIC_LIBS AND SHARED_LIBS_DEFAULT)
394 if(BUILD_SHARED_LIBS)
395 # Warn the user about the combination. But don't overwrite the request.
396 message(WARNING "Searching for static libraries requested, and building shared Gromacs libraries requested. This might cause problems linking later.")
397 elseif(NOT DEFINED BUILD_SHARED_LIBS)
398 # Change default to OFF. Don't warn if it's already off.
399 message(WARNING "Searching for static libraries requested, so the GROMACS libraries will also be built statically (BUILD_SHARED_LIBS=OFF)")
400 set(SHARED_LIBS_DEFAULT OFF)
404 # By now, all tool chains should have spoken up if they care about
405 # the setting of SHARED_LIBS_DEFAULT.
406 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI, or on some HPC systems)" ${SHARED_LIBS_DEFAULT})
408 ########################################################################
409 #Process MPI settings
410 ########################################################################
411 include(gmxManageMPI)
413 ########################################################################
414 # Find external packages #
415 ########################################################################
416 if(UNIX AND GMX_PREFER_STATIC_LIBS)
417 # On Linux .a is the static library suffix, on Mac OS X .lib can also
418 # be used, so we'll add both to the preference list.
419 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
422 IF( WIN32 AND NOT CYGWIN)
423 # This makes windows.h not declare min/max as macros that would break
424 # C++ code using std::min/std::max.
425 add_definitions(-DNOMINMAX)
427 if (NOT BUILD_SHARED_LIBS)
428 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
429 if(NOT GMX_PREFER_STATIC_LIBS)
430 message(WARNING "Shared system libraries requested, and static Gromacs libraries requested.")
433 message(FATAL_ERROR "BUILD_SHARED_LIBS not yet working for Windows in the master branch")
434 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" OFF)
435 if(GMX_PREFER_STATIC_LIBS)
436 #this combination segfaults (illigal passing of file handles)
437 message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
439 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
440 set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
442 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
444 IF (GMX_PREFER_STATIC_LIBS)
445 #Only setting Debug and Release flags. Others configurations are current not used.
446 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
447 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
448 if(CMAKE_CXX_COMPILER_LOADED)
449 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
450 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
453 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
454 if(BUILD_SHARED_LIBS) #not sure why incremental building with shared libs doesn't work
455 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
460 option(GMX_XML "Use libxml2 to parse xml files" ON)
462 find_package(LibXml2)
465 include_directories(${LIBXML2_INCLUDE_DIR})
466 set(PKG_XML libxml-2.0)
467 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
471 option(GMX_GSL "Add support for gsl" OFF)
476 include_directories(${GSL_INCLUDE_DIR})
482 option(GMX_X11 "Use X window system" OFF)
485 # X11 includes/libraries are only set in the ngmx subdirectory!
492 set(THREAD_MPI_LIB thread_mpi)
494 tmpi_get_source_list(THREAD_MPI_SRC CXX)
495 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
498 tmpi_get_source_list(THREAD_MPI_SRC CXX NOMPI)
499 endif(GMX_THREAD_MPI)
502 # now that we have detected the dependencies, do the second configure pass
507 find_library(ACCELERATE_FRAMEWORK Accelerate)
508 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
515 if(WIN32 AND NOT CYGWIN)
516 set(GMX_NATIVE_WINDOWS 1)
519 # only bother with finding git and using version.h if the source is a git repo
520 if(GMX_GIT_VERSION_INFO)
521 if (NOT SOURCE_IS_GIT_REPOSITORY)
523 "Cannot generate git version information from source tree not under git. "
524 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
526 # We need at least git v1.5.3 be able to parse git's date output. If not
527 # found or the version is too small, we can't generate version information.
530 # Find out the git version
531 if(GIT_FOUND AND NOT GIT_VERSION)
532 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
533 OUTPUT_VARIABLE _exec_out
534 OUTPUT_STRIP_TRAILING_WHITESPACE)
535 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
536 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
537 mark_as_advanced(GIT_VERSION)
540 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
542 "No compatible git version found (>= 1.5.3 required). "
543 "Won't be able to generate development version information. "
544 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
548 option(GMX_INTERNAL_BOOST "Use minimal internal version of boost" OFF)
549 if ( NOT GMX_INTERNAL_BOOST )
550 find_package( Boost 1.44.0 )
551 else ( NOT GMX_INTERNAL_BOOST )
552 set (Boost_FOUND FALSE)
553 endif( NOT GMX_INTERNAL_BOOST )
555 if(Boost_FOUND AND NOT Boost_VERSION VERSION_LESS "104400" )
556 include_directories(${Boost_INCLUDE_DIRS})
558 if(NOT BOOST_QUIETLY)
559 message("Boost >= 1.44 not found. Using minimal internal version. Not recommended if GROMACS is used as library!")
561 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
562 add_definitions( -DBOOST_NO_TYPEID ) #TYPEID not supported for minimal internal version (would add significant more code)
563 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
564 # (from share/template/)
565 # TODO: Reorder stuff such that INCL_INSTALL_DIR could be used here
566 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${GMX_INSTALL_PREFIX}include/gromacs/external/boost")
567 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
568 DESTINATION ${GMX_INSTALL_PREFIX}include/gromacs/external/boost
569 COMPONENT development)
571 set(BOOST_QUIETLY TRUE CACHE INTERNAL "")
574 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ON)
576 set(GMX_BUILD_UNITTESTS OFF)
577 endif (LIBXML2_FOUND)
578 mark_as_advanced(GMX_BUILD_UNITTESTS)
579 set(MEMORYCHECK_SUPPRESSIONS_FILE ${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp)
581 ########################################################################
582 # Generate development version info for cache
583 ########################################################################
584 # set(GEN_VERSION_INFO_INTERNAL "ON")
585 # include(gmxGenerateVersionString)
587 ########################################################################
588 # Our own GROMACS tests
589 ########################################################################
591 add_definitions( -DHAVE_CONFIG_H )
592 include_directories(${CMAKE_SOURCE_DIR}/src)
593 # Required for config.h, maybe should only be set in src/CMakeLists.txt
594 include_directories(${CMAKE_BINARY_DIR}/src)
595 # Required for gmx_header_config_gen.h to be found before installation
596 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
597 # Required for now to make old code compile
598 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
600 include(gmxTestInlineASM)
601 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
603 include(gmxSetBuildInformation)
604 gmx_set_build_information()
605 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
606 # The timestep counter headers do not include config.h
607 add_definitions(-DHAVE_RDTSCP)
608 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
610 include(gmxTestFloatFormat)
611 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
612 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
613 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
615 include(gmxTestLargeFiles)
616 gmx_test_large_files(GMX_LARGEFILES)
618 include(gmxTestSignal)
619 gmx_test_sigusr1(HAVE_SIGUSR1)
621 include(gmxTestInline)
622 gmx_test_inline(INLINE_KEYWORD)
624 include(gmxTestRestrict)
625 gmx_test_restrict(RESTRICT_KEYWORD)
627 include(gmxTestPipes)
628 gmx_test_pipes(HAVE_PIPES)
630 include(gmxTestIsfinite)
631 gmx_test_isfinite(HAVE_ISFINITE)
632 gmx_test__isfinite(HAVE__ISFINITE)
633 gmx_test__finite(HAVE__FINITE)
635 include(gmxTestCXX11)
636 gmx_test_cxx11(GMX_CXX11 GMX_CXX11_FLAGS)
637 if(CXX11_FLAG AND GMX_GPU)
638 #FIXME: add proper solution for progate all but cxx11 flag
639 set(CUDA_PROPAGATE_HOST_FLAGS no)
640 message(WARNING "Please manually add compiler flags to CUDA_NVCC_FLAGS. Automatic propogation temporary not working.")
644 gmx_test_xdr(GMX_SYSTEM_XDR)
645 if(NOT GMX_SYSTEM_XDR)
646 set(GMX_INTERNAL_XDR 1)
647 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
648 endif(NOT GMX_SYSTEM_XDR)
650 # include avx test source, used if the AVX flags are set below
651 include(gmxTestAVXMaskload)
653 # Process nonbonded accelerated kernels settings
655 # Note that for the backward-compatible x86 SIMD architectures, the
656 # GMX_CPU_ACCELERATION determines the maximum level of the instruction
657 # set used (e.g. GMX_CPU_ACCLERATION=SSE4.1 implies
658 # SSE2). Accordingly, there are a set of CMake variables
659 # GMX_<arch>_<feature-set> that are exported to the C code to specify
660 # CPU features that should be used. This means that the logic for
661 # requiring such backward compatibility is all located here.
662 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
663 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
665 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
667 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
668 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
669 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
670 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
672 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
673 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
674 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
675 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
677 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
679 # Only test the include after we have tried to add the correct flag for SSE2 support
680 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
682 if(NOT HAVE_EMMINTRIN_H)
683 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
684 endif(NOT HAVE_EMMINTRIN_H)
686 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
687 # The user should not be able to set this orthogonally to the acceleration
689 if (NOT ACCELERATION_QUIETLY)
690 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
693 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
695 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
696 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
697 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
698 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
699 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
700 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
701 # intrinsics when SSE2 support is enabled, so we try that instead first.
702 if (GMX_NATIVE_WINDOWS)
703 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
704 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
706 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
708 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
710 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
711 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
712 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
713 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
714 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
715 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
716 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
717 # intrinsics when SSE2 support is enabled, so we try that instead.
718 if (GMX_NATIVE_WINDOWS)
719 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
721 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
723 # This must come after we have added the -msse4.1 flag on some platforms.
724 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
726 if(NOT HAVE_SMMINTRIN_H)
727 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
728 endif(NOT HAVE_SMMINTRIN_H)
730 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
731 # The user should not be able to set this orthogonally to the acceleration
732 set(GMX_X86_SSE4_1 1)
734 if (NOT ACCELERATION_QUIETLY)
735 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
738 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_EQUAL "11.1")
739 message(FATAL_ERROR "You are using Intel compiler version 11.1, and that compiler is known to produce incorrect results with SSE4.1 acceleration. You need to use another compiler (e.g. icc 12 or newer) or different acceleration (probably slower simulations).")
741 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
743 # Set the AVX compiler flag for both these choices!
745 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
746 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
747 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
748 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
749 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
750 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
751 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
753 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
754 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
755 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
756 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
757 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
758 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
759 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
761 # Set the FMA4 flags (MSVC doesn't require any)
762 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
763 if (${CMAKE_COMPILER_ID} MATCHES "Clang")
764 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.")
766 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
767 if (NOT GNU_FMA_CFLAG)
768 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
769 endif(NOT GNU_FMA_CFLAG)
770 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
771 # No big deal if we do not have xop, so no point yelling warnings about it.
772 if (CMAKE_CXX_COMPILER_LOADED)
773 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
774 if (NOT GNU_FMA_CXXFLAG)
775 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
776 endif (NOT GNU_FMA_CXXFLAG)
777 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
778 # No big deal if we do not have xop, so no point yelling warnings about it.
782 # Only test the header after we have tried to add the flag for AVX support
783 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
785 if(NOT HAVE_IMMINTRIN_H)
786 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
787 endif(NOT HAVE_IMMINTRIN_H)
789 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
790 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
791 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
792 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
794 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
798 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
799 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
800 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
802 # The user should not be able to set this orthogonally to the acceleration
803 set(GMX_X86_SSE4_1 1)
806 # But just enable one of the choices internally...
807 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
808 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
809 set(GMX_X86_AVX_128_FMA 1)
810 if (NOT ACCELERATION_QUIETLY)
811 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
814 # If we are not doing AVX_128, it must be AVX_256...
815 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
816 set(GMX_X86_AVX_256 1)
817 if (NOT ACCELERATION_QUIETLY)
818 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
822 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
823 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
824 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
826 elseif(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
828 if (CMAKE_C_COMPILER_ID MATCHES "XL")
829 GMX_TEST_CFLAG(XLC_BLUEGENEQ_CFLAG "-qarch=qp -qtune=qp" ACCELERATION_C_FLAGS)
830 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
831 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c"
832 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
834 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
837 if (CMAKE_CXX_COMPILER_ID MATCHES "XL" AND CMAKE_CXX_COMPILER_LOADED)
838 GMX_TEST_CXXFLAG(XLC_BLUEGENEQ_CXXFLAG "-qarch=qp -qtune=qp" ACCELERATION_CXX_FLAGS)
839 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
841 COMPILE_DEFINITIONS "${ACCELERATION_CXX_FLAGS")
843 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
848 message(WARNING "IBM QPX acceleration was selected and could be compiled, but the accelerated kernels are not yet available.")
849 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
851 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.")
854 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
855 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX")
856 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
857 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
859 # Process QM/MM Settings
860 string(TOUPPER ${GMX_QMMM_PROGRAM} GMX_QMMM_PROGRAM)
861 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
862 set(GMX_QMMM_GAUSSIAN 1)
863 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
864 set(GMX_QMMM_MOPAC 1)
865 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
866 set(GMX_QMMM_GAMESS 1)
867 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
869 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
871 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
872 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
873 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
875 # Process FFT library settings
876 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
879 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
886 if(GMX_BUILD_OWN_FFTW)
887 add_subdirectory(src/contrib/fftw)
889 find_package(FFTW COMPONENTS ${FFTW})
892 string(TOUPPER "${FFTW}" FFTW)
893 set(PKG_FFT "${${FFTW}_PKG}")
894 include_directories(${${FFTW}_INCLUDE_DIRS})
895 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
896 if(NOT ${FFTW}_FOUND)
897 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.")
902 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
903 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
906 if(NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND ${FFTW}_HAVE_AVX)
907 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
908 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
911 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
912 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
913 find_package(MKL REQUIRED)
914 include_directories(${MKL_INCLUDE_DIR})
915 set(FFT_LIBRARIES ${MKL_LIBRARIES})
916 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
921 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
922 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
923 # set(GMX_FFT_ACML 1)
924 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
925 MESSAGE(STATUS "Using internal FFT library - fftpack")
926 set(GMX_FFT_FFTPACK 1)
927 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
928 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
929 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
931 # enable threaded fftw3 if we've found it
932 if(FFTW3_THREADS OR FFTW3F_THREADS)
933 add_definitions(-DFFT5D_FFTW_THREADS)
936 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
937 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
938 # MKL has BLAS/LAPACK routines
939 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
940 if(GMX_EXTERNAL_BLAS)
942 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
944 set(BLAS_FIND_QUIETLY ON)
947 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
949 MESSAGE(STATUS "Using internal BLAS library")
950 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
953 endif(GMX_EXTERNAL_BLAS)
954 if(GMX_EXTERNAL_LAPACK)
956 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
957 else(GMX_LAPACK_USER)
958 set(LAPACK_FIND_QUIETLY ON)
961 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
963 MESSAGE(STATUS "Using internal LAPACK library")
964 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
966 endif(GMX_LAPACK_USER)
967 endif(GMX_EXTERNAL_LAPACK)
969 mark_as_advanced(GMX_EXTERNAL_LAPACK)
970 mark_as_advanced(GMX_EXTERNAL_BLAS)
972 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
975 if(CYGWIN OR NOT WIN32)
976 # Native Windows does not have, nor need dlopen
977 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
978 include(gmxTestdlopen)
979 gmx_test_dlopen(HAVE_DLOPEN)
982 # so, should we use plug-ins?
983 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
986 "Found the ability to use plug-ins when building shared libaries, "
987 "so will compile to use plug-ins (e.g. to read VMD-supported file "
990 if(NOT GMX_VMD_PLUGIN_PATH)
993 set(GMX_USE_PLUGINS ON)
994 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
995 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
999 endif(GMX_LOAD_PLUGINS)
1000 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1002 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1003 if(NOT CMAKE_CROSSCOMPILING)
1004 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1006 message(STATUS "Building the man pages is not available when "
1007 "cross-compiling the developer version from git")
1010 #make sure source package contains all man pages
1011 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1012 message(FATAL_ERROR "Man pages are missing from source package.")
1015 mark_as_advanced(GMX_BUILD_MANPAGES)
1017 # Math and thread libraries must often come after all others when linking...
1019 list(APPEND GMX_EXTRA_LIBRARIES m)
1023 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1024 "Path to swindirect.h")
1025 include_directories(${COREWRAP_INCLUDE_DIR})
1026 set_property(CACHE GMX_COOL_QUOTES VALUE OFF)
1029 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1030 # these are set after everything else
1031 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
1032 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_C_FLAGS}")
1033 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${CMAKE_CXX_FLAGS}")
1034 set(CMAKE_EXE_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
1035 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
1037 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
1038 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CFLAGS}")
1039 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
1040 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
1041 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${GMXC_CXXFLAGS}")
1042 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
1043 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
1044 message("CMAKE_EXE_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1045 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1049 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1050 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1051 unset(OpenMP_C_FLAGS CACHE)
1052 unset(OpenMP_CXX_FLAGS CACHE)
1054 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
1055 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
1057 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1059 ######################################
1060 # Output compiler and CFLAGS used
1061 ######################################
1062 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1063 if (CMAKE_CXX_COMPILER_LOADED)
1064 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1067 ########################################################################
1068 # Specify install locations and which subdirectories to process #
1069 ########################################################################
1070 if ( NOT DEFINED GMXLIB )
1073 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1074 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1075 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1076 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1077 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1079 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1081 ##################################################################
1082 # Shared library settings
1083 ##################################################################
1084 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1085 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1086 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1087 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1088 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1090 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
1091 set(CMAKE_INSTALL_NAME_DIR "@rpath")
1092 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../lib")
1094 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
1098 #COPYING file: Only necessary for binary distributions.
1099 #Simpler to always install.
1100 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1102 add_subdirectory(doxygen)
1103 add_subdirectory(share)
1104 add_subdirectory(src)
1105 add_subdirectory(scripts)
1107 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1108 # Don't bother the user after the first configure pass.
1109 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1110 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1111 unset(CUDA_NOTFOUND_AUTO)
1112 unset(CUDA_NOTFOUND_MESSAGE)
1114 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1116 #######################
1118 #######################
1120 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1121 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1123 ###########################
1124 ADD_CUSTOM_TARGET(uninstall
1125 "${CMAKE_COMMAND}" -P
1126 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1127 ###########################
1129 ########################################################################
1131 ########################################################################
1134 mark_as_advanced(BUILD_TESTING)
1135 #gmxtests target builds all binaries required for running gmxtest
1136 add_custom_target(gmxtests DEPENDS grompp mdrun pdb2gmx gmxcheck gmx links)
1139 add_subdirectory(tests)
1140 #"check" target builds and runs all tests
1141 add_custom_target(check COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure)
1142 add_dependencies(check gmxtests tests)
1143 #TODO: Add warning if NOT REGRESSIONTEST_PATH OR NOT GMX_XML that regression/unit tests are not run.