1 cmake_minimum_required(VERSION 2.8)
2 # Keep CMake suitably quiet on Cygwin
3 set(CMAKE_LEGACY_CYGWIN_WIN32 0) # Remove when CMake >= 2.8.4 is required
5 # CMake modules/macros are in a subdirectory to keep this file cleaner
6 # This needs to be set before project() in order to pick up toolchain files
7 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
11 mark_as_advanced(DART_ROOT)
13 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
14 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
15 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
17 # PROJECT_VERSION should have the following structure:
18 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
20 # The "-dev" suffix is important to keep because it makes possible to distinguish
21 # between a build from official release and a build from git release branch on a
22 # machine with no git.
24 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
25 set(PROJECT_VERSION "5.0-dev")
26 # The version number of the regressiontest tarball against which this
27 # git branch can be tested. Normally, this will be the version of the
28 # last patch release. Comment the next line out for branches leading
29 # to a major/minor release.
30 set(REGRESSIONTEST_VERSION "4.6.2")
31 set(CUSTOM_VERSION_STRING ""
32 CACHE STRING "Custom version string (if empty, use hard-coded default)")
33 mark_as_advanced(CUSTOM_VERSION_STRING)
34 if (CUSTOM_VERSION_STRING)
35 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
36 endif (CUSTOM_VERSION_STRING)
38 # It is a bit irritating, but this has to be set separately for now!
39 SET(CPACK_PACKAGE_VERSION_MAJOR "5")
40 SET(CPACK_PACKAGE_VERSION_MINOR "0")
41 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
43 # The numerical gromacs version. It is 40600 for 4.6.0.
44 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
46 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
47 if(CPACK_PACKAGE_VERSION_PATCH)
49 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
52 # The API version tracks the numerical Gromacs version (for now).
53 # It is potentially different from the Gromacs version in the future, if
54 # the programs/libraries diverge from the presumably more stable API.
55 # The #define GMX_API_VERSION in version.h is set to this value to
56 # provide backward compatibility of software written against the Gromacs API.
57 set(API_VERSION ${NUM_VERSION})
59 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
60 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
63 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
64 mark_as_advanced(GMX_INSTALL_PREFIX)
66 include(gmxBuildTypeReference)
68 if(NOT CMAKE_BUILD_TYPE)
69 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
70 endif(NOT CMAKE_BUILD_TYPE)
75 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
76 set(CPACK_PACKAGE_VENDOR "gromacs.org")
77 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
78 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
79 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
80 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
81 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
82 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
83 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
84 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
85 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
87 #must come after all cpack settings!
90 set(SOURCE_IS_GIT_REPOSITORY OFF)
91 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
92 set(SOURCE_IS_GIT_REPOSITORY ON)
95 ########################################################################
96 # Check and warn if cache generated on a different host is being reused
97 ########################################################################
99 execute_process(COMMAND hostname
100 OUTPUT_VARIABLE TMP_HOSTNAME
101 OUTPUT_STRIP_TRAILING_WHITESPACE)
102 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
104 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
105 is being reused! This could lead to inconsitencies; therefore, it is
106 recommended to regenerate the cache!")
108 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
109 "Hostname of the machine where the cache was generated.")
112 ########################################################################
113 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
114 mark_as_advanced(GMX_COOL_QUOTES)
116 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
117 # User input options #
118 ########################################################################
119 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
120 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
121 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
122 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
123 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
124 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
125 mark_as_advanced(GMX_FAHCORE)
127 # decide on GPU settings based on user-settings and GPU/CUDA detection
128 include(gmxManageGPU)
130 # TODO: move OpenMM to contrib
131 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
132 mark_as_advanced(GMX_OPENMM)
134 include(gmxDetectAcceleration)
135 if(NOT DEFINED GMX_CPU_ACCELERATION)
136 if(CMAKE_CROSSCOMPILING)
137 if("${CMAKE_SYSTEM_NAME}" MATCHES "BlueGeneQ")
138 set(GMX_SUGGESTED_CPU_ACCELERATION "IBM_QPX")
140 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
142 else(CMAKE_CROSSCOMPILING)
143 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
144 endif(CMAKE_CROSSCOMPILING)
145 endif(NOT DEFINED GMX_CPU_ACCELERATION)
147 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
148 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX, Sparc64_HPC_ACE")
150 set(GMX_FFT_LIBRARY "fftw3"
151 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
152 option(GMX_BUILD_OWN_FFTW "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack." OFF)
153 mark_as_advanced(GMX_BUILD_OWN_FFTW)
154 option(GMX_DISABLE_FFTW_MEASURE
155 "Do not optimize FFTW setups (not needed with SSE)" OFF)
156 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
157 set(GMX_QMMM_PROGRAM "none"
158 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
159 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
160 mark_as_advanced(GMX_BROKEN_CALLOC)
161 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
162 mark_as_advanced(GMX_MPI_IN_PLACE)
163 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
164 mark_as_advanced(GMX_LOAD_PLUGINS)
166 option(GMX_GPU "Enable GPU acceleration" ON)
167 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
169 option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY})
170 mark_as_advanced(GMX_GIT_VERSION_INFO)
172 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
174 option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON)
178 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static archives (not available on non-*nix platforms and it will only work if static versions of external dependencies are available and found)!" OFF)
179 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
182 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
183 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
185 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
186 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
188 ######################################################################
190 # These need to be done early (before further tests).
191 #####################################################################
193 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
194 # are used with permission from CMake v2.8.9 so that GROMACS can detect
195 # invalid options with the Intel Compilers.
196 # These files should be removed from the source tree when a CMake version that
197 # includes the features in question becomes required for building GROMACS.
198 include(CheckCCompilerFlag)
199 include(CheckCXXCompilerFlag)
201 # Get compiler version information, needs to be done early as check that depend
202 # on compiler verison follow below.
203 include(gmxGetCompilerInfo)
204 get_compiler_version()
206 # First exclude compilers known to not work with OpenMP although claim to support it:
207 # gcc 4.2.1 and gcc-llvm 4.2.1 (also claims to be 4.2.1) on Mac OS X
208 # This fixes redmine 900 and needs to run before OpenMP flags are set below.
209 if (CMAKE_SYSTEM_NAME STREQUAL "Darwin" AND
210 (CMAKE_COMPILER_IS_GNUCC AND C_COMPILER_VERSION AND C_COMPILER_VERSION VERSION_LESS 4.3))
211 message(STATUS "OpenMP multithreading not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled")
212 set(GMX_OPENMP OFF CACHE BOOL
213 "OpenMP multithreading not not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled!" FORCE)
216 # OpenMP check must come before other CFLAGS!
220 # CMake on Windows doesn't support linker flags passed to target_link_libraries
221 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
222 if(NOT (WIN32 AND NOT CYGWIN))
223 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP AND NOT APPLE)
224 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
225 set(OpenMP_SHARED_LINKER_FLAGS "")
227 # Only set a linker flag if the user didn't set them manually
228 if(NOT DEFINED OpenMP_LINKER_FLAGS)
229 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
231 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
232 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
238 "The compiler you are using does not support OpenMP parallelism. This might hurt your performance a lot, in particular with GPUs. Try using a more recent version, or a different compiler. For now, we are proceeding by turning off OpenMP.")
239 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
247 # This variable should be used for additional compiler flags which are not
248 # generated in gmxCFlags nor are acceleration or MPI related.
249 set(EXTRA_C_FLAGS "")
250 set(EXTRA_CXX_FLAGS "")
252 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
253 # Detect here whether applying a workaround is needed and will apply it later
254 # on the affected files.
255 include(gmxGCC44O3BugWorkaround)
256 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
258 # clang 3.0 is buggy for some unknown reason detected during adding
259 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
260 # that is, we should replace these tests with a compiler feature test,
261 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
263 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
264 # the compiler version for us. So we need a manual check for clang 3.0.
265 include(gmxDetectClang30)
266 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
267 if(COMPILER_IS_CLANG_3_0)
268 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
271 # clang <=3.2 contains a bug that causes incorrect code to be generated for the
272 # vfmaddps instruction and therefore the bug is triggered with AVX_128_FMA.
273 # (see: http://llvm.org/bugs/show_bug.cgi?id=15040).
274 # We can work around this by not using the integrated assembler (except on OS X
275 # which has an outdated assembler that does not support AVX instructions).
276 if (${CMAKE_C_COMPILER_ID} MATCHES "Clang" AND C_COMPILER_VERSION VERSION_LESS "3.3")
277 set(GMX_USE_CLANG_C_FMA_BUG_WORKAROUND TRUE)
279 if (${CMAKE_CXX_COMPILER_ID} MATCHES "Clang" AND CXX_COMPILER_VERSION VERSION_LESS "3.3")
280 set(GMX_USE_CLANG_CXX_FMA_BUG_WORKAROUND TRUE)
283 if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
284 message(WARNING "All tested PGI compiler versions (up to 12.9.0) generate binaries which produce incorrect results, or even fail to compile Gromacs. Highly recommended to use a different compiler. If you choose to use PGI, make sure to run the regressiontests.")
287 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_LESS "12.0.0")
288 message(WARNING "Intel compilers before 12.0.0 are not routinely tested, so there may be problems. Version 11.1 with SSE4.1 is known to produce incorrect results. It is highly recommended to use a more up-to-date compiler. If you choose to use this version, make sure you run the regressiontests.")
291 ########################################################################
292 # Set up binary and library suffixing
293 ########################################################################
294 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
295 set(GMX_LIBS_SUFFIX ""
296 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
297 if (GMX_DEFAULT_SUFFIX)
298 set(GMX_BINARY_SUFFIX "")
299 set(GMX_LIBS_SUFFIX "")
301 set(GMX_BINARY_SUFFIX "_mpi")
302 set(GMX_LIBS_SUFFIX "_mpi")
305 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
306 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
308 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
309 if (NOT SUFFIX_QUIETLY)
310 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
311 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
312 endif (NOT SUFFIX_QUIETLY)
313 else(GMX_DEFAULT_SUFFIX)
314 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
315 if (NOT SUFFIX_QUIETLY)
316 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
317 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
318 endif (NOT SUFFIX_QUIETLY)
319 endif(GMX_DEFAULT_SUFFIX)
320 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
324 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
326 if(GMX_SOFTWARE_INVSQRT)
327 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
328 endif(GMX_SOFTWARE_INVSQRT)
332 ########################################################################
333 # Basic system tests (standard libraries, headers, functions, types) #
334 ########################################################################
335 include(CheckIncludeFiles)
336 include(CheckIncludeFileCXX)
337 check_include_files(unistd.h HAVE_UNISTD_H)
338 check_include_files(pwd.h HAVE_PWD_H)
339 check_include_files(pthread.h HAVE_PTHREAD_H)
340 check_include_files(dirent.h HAVE_DIRENT_H)
341 check_include_files(sys/time.h HAVE_SYS_TIME_H)
342 check_include_files(io.h HAVE_IO_H)
343 check_include_files(sched.h HAVE_SCHED_H)
345 check_include_files(regex.h HAVE_POSIX_REGEX)
346 check_include_file_cxx(regex HAVE_CXX11_REGEX)
347 # TODO: It could be nice to inform the user if no regex support is found,
348 # as selections won't be fully functional.
350 include(CheckFunctionExists)
351 check_function_exists(strdup HAVE_STRDUP)
352 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
353 check_function_exists(memalign HAVE_MEMALIGN)
354 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
355 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
356 check_function_exists(fsync HAVE_FSYNC)
357 check_function_exists(_fileno HAVE__FILENO)
358 check_function_exists(fileno HAVE_FILENO)
359 check_function_exists(_commit HAVE__COMMIT)
360 check_function_exists(sigaction HAVE_SIGACTION)
361 check_function_exists(sysconf HAVE_SYSCONF)
362 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
363 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
364 check_function_exists(rsqrt HAVE_RSQRT)
365 check_function_exists(rsqrtf HAVE_RSQRTF)
366 check_function_exists(sqrtf HAVE_SQRTF)
368 include(CheckLibraryExists)
369 check_library_exists(m sqrt "" HAVE_LIBM)
372 include(CheckTypeSize)
374 check_type_size("int" SIZEOF_INT)
375 check_type_size("long int" SIZEOF_LONG_INT)
376 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
377 check_type_size("off_t" SIZEOF_OFF_T)
378 check_type_size("void *" SIZEOF_VOIDP)
380 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
382 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
383 set(GMX_64_BIT FALSE)
384 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
386 include(TestBigEndian)
387 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
390 if(APPLE OR CYGWIN OR ${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD")
391 # Maybe Solaris should be here? Patch this if you know!
392 SET(SHARED_LIBS_DEFAULT ON)
393 elseif(WIN32 OR ${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
394 # Support for shared libs on native Windows is a bit new. Its
395 # default might change later if/when we sort things out. Also,
396 # Cray should go here. What variable value can detect it?
397 SET(SHARED_LIBS_DEFAULT OFF)
399 message(STATUS "Defaulting to building static libraries")
400 SET(SHARED_LIBS_DEFAULT OFF)
403 # Management of GROMACS options for specific toolchains should go
404 # here. Because the initial settings for some of the main options have
405 # already happened, but things like library detection and MPI compiler
406 # feature detection have not, the docstrings for any over-rides of
407 # GROMACS defaults or user settings will make sense. Also, any
408 # toolchain-related reasons for choosing whether to detect various
409 # things can be sorted out now, before the detection takes place.
410 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
411 include(gmxManageBlueGene)
414 if(UNIX AND GMX_PREFER_STATIC_LIBS AND SHARED_LIBS_DEFAULT)
415 if(BUILD_SHARED_LIBS)
416 # Warn the user about the combination. But don't overwrite the request.
417 message(WARNING "Searching for static libraries requested, and building shared Gromacs libraries requested. This might cause problems linking later.")
418 elseif(NOT DEFINED BUILD_SHARED_LIBS)
419 # Change default to OFF. Don't warn if it's already off.
420 message(WARNING "Searching for static libraries requested, so the GROMACS libraries will also be built statically (BUILD_SHARED_LIBS=OFF)")
421 set(SHARED_LIBS_DEFAULT OFF)
425 # By now, all tool chains should have spoken up if they care about
426 # the setting of SHARED_LIBS_DEFAULT.
427 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI, or on some HPC systems)" ${SHARED_LIBS_DEFAULT})
429 ########################################################################
430 #Process MPI settings
431 ########################################################################
432 include(gmxManageMPI)
434 ########################################################################
435 # Find external packages #
436 ########################################################################
437 if(UNIX AND GMX_PREFER_STATIC_LIBS)
438 # On Linux .a is the static library suffix, on Mac OS X .lib can also
439 # be used, so we'll add both to the preference list.
440 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
443 IF( WIN32 AND NOT CYGWIN)
444 # This makes windows.h not declare min/max as macros that would break
445 # C++ code using std::min/std::max.
446 add_definitions(-DNOMINMAX)
448 if (NOT BUILD_SHARED_LIBS)
449 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
450 if(NOT GMX_PREFER_STATIC_LIBS)
451 message(WARNING "Shared system libraries requested, and static Gromacs libraries requested.")
454 message(FATAL_ERROR "BUILD_SHARED_LIBS not yet working for Windows in the master branch")
455 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" OFF)
456 if(GMX_PREFER_STATIC_LIBS)
457 #this combination segfaults (illigal passing of file handles)
458 message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
460 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
461 set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
463 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
465 IF (GMX_PREFER_STATIC_LIBS)
466 #Only setting Debug and Release flags. Others configurations are current not used.
467 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
468 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
469 if(CMAKE_CXX_COMPILER_LOADED)
470 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
471 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
474 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
475 if(BUILD_SHARED_LIBS) #not sure why incremental building with shared libs doesn't work
476 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
481 # Unconditionally find the package, as it is also required for unit tests
482 find_package(LibXml2)
483 option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${LIBXML2_FOUND})
485 mark_as_advanced(GMX_XML)
486 # Don't actually do anything, since libxml2 is currently not used by libgromacs
487 #if(GMX_XML AND NOT LIBXML2_FOUND)
488 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
491 # include_directories(${LIBXML2_INCLUDE_DIR})
492 # set(PKG_XML libxml-2.0)
493 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
496 option(GMX_GSL "Add support for gsl" OFF)
501 include_directories(${GSL_INCLUDE_DIR})
507 option(GMX_X11 "Use X window system" OFF)
510 # X11 includes/libraries are only set in the ngmx subdirectory!
512 message(WARNING "X11 include files and/or libraries were not found. Will not build the GROMACS X11-binaries, such as ngmx")
517 set(THREAD_MPI_LIB thread_mpi)
518 # Enable core threading facilities
519 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders")
520 # Enable tMPI C++ support
523 # enable MPI functions
525 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
527 endif(GMX_THREAD_MPI)
528 tmpi_get_source_list(THREAD_MPI_SRC)
531 # now that we have detected the dependencies, do the second configure pass
536 find_library(ACCELERATE_FRAMEWORK Accelerate)
537 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
544 if(WIN32 AND NOT CYGWIN)
545 set(GMX_NATIVE_WINDOWS 1)
548 # only bother with finding git and using version.h if the source is a git repo
549 if(GMX_GIT_VERSION_INFO)
550 if (NOT SOURCE_IS_GIT_REPOSITORY)
552 "Cannot generate git version information from source tree not under git. "
553 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
555 # We need at least git v1.5.3 be able to parse git's date output. If not
556 # found or the version is too small, we can't generate version information.
559 # Find out the git version
560 if(GIT_FOUND AND NOT GIT_VERSION)
561 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
562 OUTPUT_VARIABLE _exec_out
563 OUTPUT_STRIP_TRAILING_WHITESPACE)
564 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
565 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
566 mark_as_advanced(GIT_VERSION)
569 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
571 "No compatible git version found (>= 1.5.3 required). "
572 "Won't be able to generate development version information. "
573 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
577 # Detect boost unless GMX_EXTERNAL_BOOST is explicitly OFF
578 # Used for default if GMX_EXTERNAL_BOOST is not defined (first CMake pass)
579 if(NOT DEFINED GMX_EXTERNAL_BOOST OR GMX_EXTERNAL_BOOST)
580 find_package(Boost 1.44.0)
581 if(Boost_FOUND AND Boost_VERSION VERSION_LESS "104400")
582 set(Boost_FOUND FALSE)
584 # Print the notification only on first run, when determining the default
585 if(NOT DEFINED GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
586 message("Boost >= 1.44 not found. Using minimal internal version. "
587 "This may cause trouble if you plan on compiling/linking other "
588 "software that uses Boost against Gromacs.")
591 option(GMX_EXTERNAL_BOOST "Use external Boost instead of minimal built-in version"
593 if(GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
595 "Boost >= 1.44 not found. "
596 "You can set GMX_EXTERNAL_BOOST=OFF to compile against minimal "
597 "version of Boost included with Gromacs.")
600 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ${LIBXML2_FOUND})
601 mark_as_advanced(GMX_BUILD_UNITTESTS)
602 if (GMX_BUILD_UNITTESTS AND NOT LIBXML2_FOUND)
604 "Cannot build unit tests without libxml2. "
605 "Either set GMX_BUILD_UNITTESTS=OFF or tell CMake how to find libxml2.")
607 set(MEMORYCHECK_SUPPRESSIONS_FILE ${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp)
609 ########################################################################
610 # Generate development version info for cache
611 ########################################################################
612 # set(GEN_VERSION_INFO_INTERNAL "ON")
613 # include(gmxGenerateVersionString)
615 ########################################################################
616 # Our own GROMACS tests
617 ########################################################################
619 add_definitions( -DHAVE_CONFIG_H )
620 include_directories(${CMAKE_SOURCE_DIR}/src)
621 # Required for config.h, maybe should only be set in src/CMakeLists.txt
622 include_directories(${CMAKE_BINARY_DIR}/src)
623 # Required for gmx_header_config_gen.h to be found before installation
624 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
625 # Required for now to make old code compile
626 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
628 include(gmxTestInlineASM)
629 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
631 include(gmxSetBuildInformation)
632 gmx_set_build_information()
633 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
634 # The timestep counter headers do not include config.h
635 add_definitions(-DHAVE_RDTSCP)
636 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
638 include(gmxTestFloatFormat)
639 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
640 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
641 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
643 include(gmxTestLargeFiles)
644 gmx_test_large_files(GMX_LARGEFILES)
646 include(gmxTestSignal)
647 gmx_test_sigusr1(HAVE_SIGUSR1)
649 include(gmxTestInline)
650 gmx_test_inline(INLINE_KEYWORD)
652 include(gmxTestRestrict)
653 gmx_test_restrict(RESTRICT_KEYWORD)
655 include(gmxTestPipes)
656 gmx_test_pipes(HAVE_PIPES)
658 include(gmxTestIsfinite)
659 gmx_test_isfinite(HAVE_ISFINITE)
660 gmx_test__isfinite(HAVE__ISFINITE)
661 gmx_test__finite(HAVE__FINITE)
663 include(gmxTestCXX11)
664 gmx_test_cxx11(GMX_CXX11 GMX_CXX11_FLAGS)
665 if(CXX11_FLAG AND GMX_GPU)
666 #FIXME: add proper solution for progate all but cxx11 flag
667 set(CUDA_PROPAGATE_HOST_FLAGS no)
668 message(WARNING "Please manually add compiler flags to CUDA_NVCC_FLAGS. Automatic propogation temporary not working.")
672 gmx_test_xdr(GMX_SYSTEM_XDR)
673 if(NOT GMX_SYSTEM_XDR)
674 set(GMX_INTERNAL_XDR 1)
675 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
676 endif(NOT GMX_SYSTEM_XDR)
678 # include avx test source, used if the AVX flags are set below
679 include(gmxTestAVXMaskload)
681 # Process nonbonded accelerated kernels settings
683 # Note that for the backward-compatible x86 SIMD architectures, the
684 # GMX_CPU_ACCELERATION determines the maximum level of the instruction
685 # set used (e.g. GMX_CPU_ACCLERATION=SSE4.1 implies
686 # SSE2). Accordingly, there are a set of CMake variables
687 # GMX_<arch>_<feature-set> that are exported to the C code to specify
688 # CPU features that should be used. This means that the logic for
689 # requiring such backward compatibility is all located here.
690 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
691 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
693 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
695 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
696 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
697 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
698 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
700 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
701 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
702 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
703 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
705 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
707 # Only test the include after we have tried to add the correct flag for SSE2 support
708 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
710 if(NOT HAVE_EMMINTRIN_H)
711 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
712 endif(NOT HAVE_EMMINTRIN_H)
714 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
715 # The user should not be able to set this orthogonally to the acceleration
717 if (NOT ACCELERATION_QUIETLY)
718 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
721 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
723 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
724 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
725 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
726 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
727 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
728 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
729 # intrinsics when SSE2 support is enabled, so we try that instead first.
730 if (GMX_NATIVE_WINDOWS)
731 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
732 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
734 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
736 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
738 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
739 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
740 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
741 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
742 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
743 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
744 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
745 # intrinsics when SSE2 support is enabled, so we try that instead.
746 if (GMX_NATIVE_WINDOWS)
747 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
749 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
751 # This must come after we have added the -msse4.1 flag on some platforms.
752 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
754 if(NOT HAVE_SMMINTRIN_H)
755 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
756 endif(NOT HAVE_SMMINTRIN_H)
758 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
759 # The user should not be able to set this orthogonally to the acceleration
760 set(GMX_X86_SSE4_1 1)
762 if (NOT ACCELERATION_QUIETLY)
763 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
766 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_EQUAL "11.1")
767 message(FATAL_ERROR "You are using Intel compiler version 11.1, and that compiler is known to produce incorrect results with SSE4.1 acceleration. You need to use another compiler (e.g. icc 12 or newer) or different acceleration (probably slower simulations).")
769 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
771 # Set the AVX compiler flag for both these choices!
773 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
774 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
775 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
776 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
777 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
778 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
779 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
781 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
782 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
783 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
784 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
785 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
786 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
787 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
789 # Set the FMA4 flags (MSVC doesn't require any)
790 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
791 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
792 if (NOT GNU_FMA_CFLAG)
793 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
794 endif(NOT GNU_FMA_CFLAG)
795 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
796 # No big deal if we do not have xop, so no point yelling warnings about it.
797 if (CMAKE_CXX_COMPILER_LOADED)
798 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
799 if (NOT GNU_FMA_CXXFLAG)
800 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
801 endif (NOT GNU_FMA_CXXFLAG)
802 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
803 # No big deal if we do not have xop, so no point yelling warnings about it.
807 # Only test the header after we have tried to add the flag for AVX support
808 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
810 if(NOT HAVE_IMMINTRIN_H)
811 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
812 endif(NOT HAVE_IMMINTRIN_H)
814 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
815 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
816 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
817 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
819 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
823 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
824 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
825 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
827 # The user should not be able to set this orthogonally to the acceleration
828 set(GMX_X86_SSE4_1 1)
831 # But just enable one of the choices internally...
832 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
833 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
834 set(GMX_X86_AVX_128_FMA 1)
835 if (NOT ACCELERATION_QUIETLY)
836 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
839 # We don't have the full compiler version string yet (BUILD_C_COMPILER),
840 # so we can't distinguish vanilla and Apple clang, but catering for AMD
841 # hackintoshes is not worth the effort.
842 if (APPLE AND (${CMAKE_C_COMPILER_ID} STREQUAL "Clang" OR
843 ${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang"))
844 message(WARNING "Due to a known compiler bug, Clang up to version 3.2 (and Apple Clang up to version 4.1) produces incorrect code with AVX_128_FMA acceleration. As we can not work around this bug on OS X, you will have to select a different compiler or CPU acceleration.")
847 if (GMX_USE_CLANG_C_FMA_BUG_WORKAROUND)
848 # we assume that we have an external assembler that supports AVX
849 message(STATUS "Clang ${C_COMPILER_VERSION} detected, enabling FMA bug workaround")
850 set(EXTRA_C_FLAGS "${EXTRA_C_FLAGS} -no-integrated-as")
852 if (GMX_USE_CLANG_CXX_FMA_BUG_WORKAROUND)
853 # we assume that we have an external assembler that supports AVX
854 message(STATUS "Clang ${CXX_COMPILER_VERSION} detected, enabling FMA bug workaround")
855 set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} -no-integrated-as")
859 # If we are not doing AVX_128, it must be AVX_256...
860 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
861 set(GMX_X86_AVX_256 1)
862 if (NOT ACCELERATION_QUIETLY)
863 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
867 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
868 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
869 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
871 elseif(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
873 if (CMAKE_C_COMPILER_ID MATCHES "XL")
874 GMX_TEST_CFLAG(XLC_BLUEGENEQ_CFLAG "-qarch=qp -qtune=qp" ACCELERATION_C_FLAGS)
875 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
876 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c"
877 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
879 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
882 if (CMAKE_CXX_COMPILER_ID MATCHES "XL" AND CMAKE_CXX_COMPILER_LOADED)
883 GMX_TEST_CXXFLAG(XLC_BLUEGENEQ_CXXFLAG "-qarch=qp -qtune=qp" ACCELERATION_CXX_FLAGS)
884 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
885 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c"
886 COMPILE_DEFINITIONS "${ACCELERATION_CXX_FLAGS}")
888 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
893 message(WARNING "IBM QPX acceleration was selected and could be compiled, but the accelerated kernels are not yet available.")
894 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
896 message(FATAL_ERROR "Cannot compile IBM QPX intrinsics without the XL compiler. If you are compiling for BlueGene/Q, use 'cmake .. -DCMAKE_TOOLCHAIN_FILE=BlueGeneQ-static-XL-C' to set up the tool chain.")
898 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SPARC64_HPC_ACE")
899 set(GMX_CPU_ACCELERATION_SPARC64_HPC_ACE 1)
900 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
901 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX, Sparc64_HPC_ACE")
902 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
903 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
905 # Process QM/MM Settings
906 string(TOUPPER ${GMX_QMMM_PROGRAM} GMX_QMMM_PROGRAM)
907 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
908 set(GMX_QMMM_GAUSSIAN 1)
909 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
910 set(GMX_QMMM_MOPAC 1)
911 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
912 set(GMX_QMMM_GAMESS 1)
913 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
915 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
917 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
918 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
919 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
921 # Process FFT library settings
922 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
925 set(MKL_LIBRARIES_FORMAT_DESCRIPTION "Use full paths to library files, in the right order, and separated by semicolons.")
926 set(MKL_LIBRARIES "" CACHE STRING "List of libraries for linking to MKL. Only used with GMX_FFT_LIBRARY=mkl. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}")
927 set(MKL_INCLUDE_DIR "" CACHE PATH "Path to mkl.h (non-inclusive). Only used with GMX_FFT_LIBRARY=mkl.")
928 mark_as_advanced(FORCE MKL_LIBRARIES)
929 mark_as_advanced(FORCE MKL_INCLUDE_DIR)
930 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
937 if(GMX_BUILD_OWN_FFTW)
938 add_subdirectory(src/contrib/fftw)
940 find_package(FFTW COMPONENTS ${FFTW})
943 string(TOUPPER "${FFTW}" FFTW)
944 set(PKG_FFT "${${FFTW}_PKG}")
945 include_directories(${${FFTW}_INCLUDE_DIRS})
946 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
947 if(NOT ${FFTW}_FOUND)
948 MESSAGE(FATAL_ERROR "Cannot find FFTW 3 (with correct precision - libfftw3f for single-precision GROMACS or libfftw3 for double-precision GROMACS). Either choose the right precision, choose another FFT(W) library, enable the advanced option to let GROMACS build FFTW 3 for you, or use the really slow GROMACS built-in fftpack library.")
953 if ((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND NOT ${FFTW}_HAVE_SIMD)
954 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
957 if((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND ${FFTW}_HAVE_AVX)
958 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
959 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
962 if(NOT "${GMX_FFT_LIBRARY}" STREQUAL "${GMX_FFT_LIBRARY_PREVIOUS_VALUE}")
963 MESSAGE(STATUS "Using external FFT library - FFTW3")
965 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
966 # Intel 11 and up makes life somewhat easy if you just want to use
967 # all their stuff. It's not easy if you only want some of their
969 if (CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_GREATER "11")
970 # The next line takes care of everything for MKL
972 set(FFT_LINKER_FLAGS "/Qmkl=sequential")
974 set(FFT_LINKER_FLAGS "-mkl=sequential")
976 set(MKL_ERROR_MESSAGE "Make sure you have configured your compiler so that ${FFT_LINKER_FLAGS} will work.")
978 # The user will have to provide the set of magic libraries in
979 # MKL_LIBRARIES, which we cache (non-advanced), so that they
980 # don't have to keep specifying it, and can easily see that
981 # CMake is still using that information.
982 set(MKL_LIBRARIES "${MKL_LIBRARIES}" CACHE STRING "User-specified libraries for linking to MKL")
983 mark_as_advanced(CLEAR MKL_LIBRARIES)
984 include_directories(${MKL_INCLUDE_DIR})
985 mark_as_advanced(CLEAR MKL_INCLUDE_DIR)
986 set(FFT_LIBRARIES "${MKL_LIBRARIES}")
987 set(MKL_ERROR_MESSAGE "The include path to mkl.h in MKL_INCLUDE_DIR, and the link libraries in MKL_LIBRARIES=${MKL_LIBRARIES} need to match what the MKL documentation says you need for your system. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}")
988 # Convert the semi-colon separated list to a list of
989 # command-line linker arguments so that code using our
990 # pkgconfig setup can use it.
991 string(REGEX REPLACE ";" " " PKG_FFT_LIBS "${MKL_LIBRARIES}")
994 # Check MKL works. If we were in a non-global scope, we wouldn't
995 # have to play nicely.
996 set(old_CMAKE_REQUIRED_FLAGS "${CMAKE_REQUIRED_FLAGS}")
997 set(CMAKE_REQUIRED_FLAGS "${FFT_LINKER_FLAGS}")
998 set(old_CMAKE_REQUIRED_LIBRARIES "${CMAKE_REQUIRED_LIBRARIES}")
999 set(CMAKE_REQUIRED_LIBRARIES "${FFT_LIBRARIES}")
1001 check_function_exists(DftiCreateDescriptor TEST_MKL)
1003 set(CMAKE_REQUIRED_FLAGS "${old_CMAKE_REQUIRED_FLAGS}")
1004 set(CMAKE_REQUIRED_LIBRARIES "${old_CMAKE_REQUIRED_LIBRARIES}")
1007 # Hack to help the user vary MKL settings until they work.
1008 # TODO Make this logic more useful.
1009 unset(TEST_MKL CACHE)
1010 message(FATAL_ERROR "Linking with MKL was requested, but was not successful. ${MKL_ERROR_MESSAGE}")
1013 # Set variables to signal that we have MKL available and should use it for FFTs.
1017 if(NOT "${GMX_FFT_LIBRARY}" STREQUAL "${GMX_FFT_LIBRARY_PREVIOUS_VALUE}")
1018 MESSAGE(STATUS "Using external FFT library - Intel MKL")
1021 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
1022 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
1023 # set(GMX_FFT_ACML 1)
1024 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
1025 set(GMX_FFT_FFTPACK 1)
1026 if(NOT "${GMX_FFT_LIBRARY}" STREQUAL "${GMX_FFT_LIBRARY_PREVIOUS_VALUE}")
1027 MESSAGE(STATUS "Using internal FFT library - fftpack")
1029 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
1030 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
1031 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
1032 set(GMX_FFT_LIBRARY_PREVIOUS_VALUE ${GMX_FFT_LIBRARY} CACHE INTERNAL "Previous value for GMX_FFT_LIBRARY, so that we can detect when it changes.")
1034 # enable threaded fftw3 if we've found it
1035 if(FFTW3_THREADS OR FFTW3F_THREADS)
1036 add_definitions(-DFFT5D_FFTW_THREADS)
1039 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
1040 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
1041 # MKL has BLAS/LAPACK routines
1042 if(NOT HAVE_LIBMKL AND NOT ACCELERATE_FRAMEWORK)
1043 if(GMX_EXTERNAL_BLAS)
1045 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
1047 set(BLAS_FIND_QUIETLY ON)
1050 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
1052 MESSAGE(STATUS "Using internal BLAS library")
1053 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
1055 endif(GMX_BLAS_USER)
1056 endif(GMX_EXTERNAL_BLAS)
1057 if(GMX_EXTERNAL_LAPACK)
1058 if (GMX_LAPACK_USER)
1059 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
1060 else(GMX_LAPACK_USER)
1061 set(LAPACK_FIND_QUIETLY ON)
1062 find_package(LAPACK)
1064 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
1066 MESSAGE(STATUS "Using internal LAPACK library")
1067 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
1069 endif(GMX_LAPACK_USER)
1070 endif(GMX_EXTERNAL_LAPACK)
1072 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1073 mark_as_advanced(GMX_EXTERNAL_BLAS)
1075 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1077 if(GMX_LOAD_PLUGINS)
1078 if(CYGWIN OR NOT WIN32)
1079 # Native Windows does not have, nor need dlopen
1080 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1081 include(gmxTestdlopen)
1082 gmx_test_dlopen(HAVE_DLOPEN)
1085 # so, should we use plug-ins?
1086 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1089 "Found the ability to use plug-ins when building shared libaries, "
1090 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1093 if(NOT GMX_VMD_PLUGIN_PATH)
1096 set(GMX_USE_PLUGINS ON)
1097 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1098 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1102 endif(GMX_LOAD_PLUGINS)
1103 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1105 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1106 if(NOT CMAKE_CROSSCOMPILING)
1107 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1109 message(STATUS "Building the man pages is not available when "
1110 "cross-compiling the developer version from git")
1113 #make sure source package contains all man pages
1114 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1115 message(FATAL_ERROR "Man pages are missing from source package.")
1118 mark_as_advanced(GMX_BUILD_MANPAGES)
1120 # Math and thread libraries must often come after all others when linking...
1122 list(APPEND GMX_EXTRA_LIBRARIES m)
1126 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1127 "Path to swindirect.h")
1128 include_directories(${COREWRAP_INCLUDE_DIR})
1129 set_property(CACHE GMX_COOL_QUOTES PROPERTY VALUE OFF)
1132 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1133 # these are set after everything else
1134 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
1135 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
1136 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}")
1137 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
1138 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
1140 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
1141 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
1142 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
1143 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
1144 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}")
1145 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
1146 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
1147 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
1148 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1152 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1153 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1154 unset(OpenMP_C_FLAGS CACHE)
1155 unset(OpenMP_CXX_FLAGS CACHE)
1157 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
1158 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
1160 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1162 ######################################
1163 # Output compiler and CFLAGS used
1164 ######################################
1165 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1166 if (CMAKE_CXX_COMPILER_LOADED)
1167 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1170 ########################################################################
1171 # Specify install locations
1172 ########################################################################
1173 if ( NOT DEFINED GMXLIB )
1176 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1177 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1178 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1179 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1180 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1182 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1184 ##################################################################
1185 # Shared library settings
1186 ##################################################################
1187 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1188 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1189 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1190 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1191 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1193 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
1194 set(CMAKE_INSTALL_NAME_DIR "@rpath")
1195 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../lib")
1197 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
1201 #COPYING file: Only necessary for binary distributions.
1202 #Simpler to always install.
1203 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1205 if(GMX_EXTERNAL_BOOST)
1206 include_directories(${Boost_INCLUDE_DIRS})
1208 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
1209 # typeid not supported for minimal internal version
1210 # (would add significant amount of code)
1211 add_definitions(-DBOOST_NO_TYPEID)
1212 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
1213 # (from share/template/)
1214 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${INCL_INSTALL_DIR}/gromacs/external/boost")
1215 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
1216 DESTINATION ${INCL_INSTALL_DIR}/gromacs/external/boost
1217 COMPONENT development)
1220 add_subdirectory(doxygen)
1221 add_subdirectory(share)
1222 add_subdirectory(src)
1223 add_subdirectory(scripts)
1225 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1226 # Don't bother the user after the first configure pass.
1227 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1228 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1229 unset(CUDA_NOTFOUND_AUTO)
1230 unset(CUDA_NOTFOUND_MESSAGE)
1232 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1234 #######################
1236 #######################
1238 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1239 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1241 ###########################
1242 ADD_CUSTOM_TARGET(uninstall
1243 "${CMAKE_COMMAND}" -P
1244 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1245 ###########################
1247 ########################################################################
1249 ########################################################################
1252 mark_as_advanced(BUILD_TESTING)
1253 #gmxtests target builds all binaries required for running gmxtest
1254 add_custom_target(gmxtests DEPENDS mdrun gmx links)
1257 add_subdirectory(tests)
1258 #"check" target builds and runs all tests
1259 add_custom_target(check COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure)
1260 add_dependencies(check gmxtests tests)
1261 #TODO: Add warning if NOT REGRESSIONTEST_PATH OR NOT GMX_XML that regression/unit tests are not run.