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 option(GMX_BUILD_FOR_COVERAGE
189 "Tune build for better code coverage metrics (e.g., disable asserts)"
191 mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
193 ######################################################################
195 # These need to be done early (before further tests).
196 #####################################################################
198 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
199 # are used with permission from CMake v2.8.9 so that GROMACS can detect
200 # invalid options with the Intel Compilers.
201 # These files should be removed from the source tree when a CMake version that
202 # includes the features in question becomes required for building GROMACS.
203 include(CheckCCompilerFlag)
204 include(CheckCXXCompilerFlag)
206 # Get compiler version information, needs to be done early as check that depend
207 # on compiler verison follow below.
208 include(gmxGetCompilerInfo)
209 get_compiler_version()
211 # First exclude compilers known to not work with OpenMP although claim to support it:
212 # gcc 4.2.1 and gcc-llvm 4.2.1 (also claims to be 4.2.1) on Mac OS X
213 # This fixes redmine 900 and needs to run before OpenMP flags are set below.
214 if (CMAKE_SYSTEM_NAME STREQUAL "Darwin" AND
215 (CMAKE_COMPILER_IS_GNUCC AND C_COMPILER_VERSION AND C_COMPILER_VERSION VERSION_LESS 4.3))
216 message(STATUS "OpenMP multithreading not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled")
217 set(GMX_OPENMP OFF CACHE BOOL
218 "OpenMP multithreading not not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled!" FORCE)
221 # OpenMP check must come before other CFLAGS!
225 # CMake on Windows doesn't support linker flags passed to target_link_libraries
226 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
227 if(NOT (WIN32 AND NOT CYGWIN))
228 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP AND NOT APPLE)
229 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
230 set(OpenMP_SHARED_LINKER_FLAGS "")
232 # Only set a linker flag if the user didn't set them manually
233 if(NOT DEFINED OpenMP_LINKER_FLAGS)
234 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
236 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
237 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
243 "The compiler you are using does not support OpenMP parallelism. This might hurt your performance a lot, in particular with GPUs. Try using a more recent version, or a different compiler. For now, we are proceeding by turning off OpenMP.")
244 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
252 # This variable should be used for additional compiler flags which are not
253 # generated in gmxCFlags nor are acceleration or MPI related.
254 set(EXTRA_C_FLAGS "")
255 set(EXTRA_CXX_FLAGS "")
257 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
258 # Detect here whether applying a workaround is needed and will apply it later
259 # on the affected files.
260 include(gmxGCC44O3BugWorkaround)
261 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
263 # clang 3.0 is buggy for some unknown reason detected during adding
264 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
265 # that is, we should replace these tests with a compiler feature test,
266 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
268 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
269 # the compiler version for us. So we need a manual check for clang 3.0.
270 include(gmxDetectClang30)
271 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
272 if(COMPILER_IS_CLANG_3_0)
273 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
276 # clang <=3.2 contains a bug that causes incorrect code to be generated for the
277 # vfmaddps instruction and therefore the bug is triggered with AVX_128_FMA.
278 # (see: http://llvm.org/bugs/show_bug.cgi?id=15040).
279 # We can work around this by not using the integrated assembler (except on OS X
280 # which has an outdated assembler that does not support AVX instructions).
281 if (${CMAKE_C_COMPILER_ID} MATCHES "Clang" AND C_COMPILER_VERSION VERSION_LESS "3.3")
282 set(GMX_USE_CLANG_C_FMA_BUG_WORKAROUND TRUE)
284 if (${CMAKE_CXX_COMPILER_ID} MATCHES "Clang" AND CXX_COMPILER_VERSION VERSION_LESS "3.3")
285 set(GMX_USE_CLANG_CXX_FMA_BUG_WORKAROUND TRUE)
288 if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
289 message(WARNING "All tested PGI compiler versions (up to 12.9.0) generate binaries which produce incorrect results, or even fail to compile Gromacs. Highly recommended to use a different compiler. If you choose to use PGI, make sure to run the regressiontests.")
292 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_LESS "12.0.0")
293 message(WARNING "Intel compilers before 12.0.0 are not routinely tested, so there may be problems. Version 11.1 with SSE4.1 is known to produce incorrect results. It is highly recommended to use a more up-to-date compiler. If you choose to use this version, make sure you run the regressiontests.")
296 ########################################################################
297 # Set up binary and library suffixing
298 ########################################################################
299 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
300 set(GMX_LIBS_SUFFIX ""
301 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
302 if (GMX_DEFAULT_SUFFIX)
303 set(GMX_BINARY_SUFFIX "")
304 set(GMX_LIBS_SUFFIX "")
306 set(GMX_BINARY_SUFFIX "_mpi")
307 set(GMX_LIBS_SUFFIX "_mpi")
310 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
311 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
313 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
314 if (NOT SUFFIX_QUIETLY)
315 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
316 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
317 endif (NOT SUFFIX_QUIETLY)
318 else(GMX_DEFAULT_SUFFIX)
319 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
320 if (NOT SUFFIX_QUIETLY)
321 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
322 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
323 endif (NOT SUFFIX_QUIETLY)
324 endif(GMX_DEFAULT_SUFFIX)
325 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
329 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
331 if(GMX_SOFTWARE_INVSQRT)
332 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
333 endif(GMX_SOFTWARE_INVSQRT)
337 ########################################################################
338 # Basic system tests (standard libraries, headers, functions, types) #
339 ########################################################################
340 include(CheckIncludeFiles)
341 include(CheckIncludeFileCXX)
342 check_include_files(unistd.h HAVE_UNISTD_H)
343 check_include_files(pwd.h HAVE_PWD_H)
344 check_include_files(pthread.h HAVE_PTHREAD_H)
345 check_include_files(dirent.h HAVE_DIRENT_H)
346 check_include_files(sys/time.h HAVE_SYS_TIME_H)
347 check_include_files(io.h HAVE_IO_H)
348 check_include_files(sched.h HAVE_SCHED_H)
350 check_include_files(regex.h HAVE_POSIX_REGEX)
351 check_include_file_cxx(regex HAVE_CXX11_REGEX)
352 # TODO: It could be nice to inform the user if no regex support is found,
353 # as selections won't be fully functional.
355 include(CheckFunctionExists)
356 check_function_exists(strdup HAVE_STRDUP)
357 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
358 check_function_exists(memalign HAVE_MEMALIGN)
359 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
360 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
361 check_function_exists(fsync HAVE_FSYNC)
362 check_function_exists(_fileno HAVE__FILENO)
363 check_function_exists(fileno HAVE_FILENO)
364 check_function_exists(_commit HAVE__COMMIT)
365 check_function_exists(sigaction HAVE_SIGACTION)
366 check_function_exists(sysconf HAVE_SYSCONF)
367 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
368 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
369 check_function_exists(rsqrt HAVE_RSQRT)
370 check_function_exists(rsqrtf HAVE_RSQRTF)
371 check_function_exists(sqrtf HAVE_SQRTF)
373 include(CheckLibraryExists)
374 check_library_exists(m sqrt "" HAVE_LIBM)
377 include(CheckTypeSize)
379 check_type_size("int" SIZEOF_INT)
380 check_type_size("long int" SIZEOF_LONG_INT)
381 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
382 check_type_size("off_t" SIZEOF_OFF_T)
383 check_type_size("void *" SIZEOF_VOIDP)
385 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
387 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
388 set(GMX_64_BIT FALSE)
389 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
391 include(TestBigEndian)
392 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
395 if(APPLE OR CYGWIN OR ${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD")
396 # Maybe Solaris should be here? Patch this if you know!
397 SET(SHARED_LIBS_DEFAULT ON)
398 elseif(WIN32 OR ${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
399 # Support for shared libs on native Windows is a bit new. Its
400 # default might change later if/when we sort things out. Also,
401 # Cray should go here. What variable value can detect it?
402 SET(SHARED_LIBS_DEFAULT OFF)
404 message(STATUS "Defaulting to building static libraries")
405 SET(SHARED_LIBS_DEFAULT OFF)
408 # Management of GROMACS options for specific toolchains should go
409 # here. Because the initial settings for some of the main options have
410 # already happened, but things like library detection and MPI compiler
411 # feature detection have not, the docstrings for any over-rides of
412 # GROMACS defaults or user settings will make sense. Also, any
413 # toolchain-related reasons for choosing whether to detect various
414 # things can be sorted out now, before the detection takes place.
415 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
416 include(gmxManageBlueGene)
419 if(UNIX AND GMX_PREFER_STATIC_LIBS AND SHARED_LIBS_DEFAULT)
420 if(BUILD_SHARED_LIBS)
421 # Warn the user about the combination. But don't overwrite the request.
422 message(WARNING "Searching for static libraries requested, and building shared Gromacs libraries requested. This might cause problems linking later.")
423 elseif(NOT DEFINED BUILD_SHARED_LIBS)
424 # Change default to OFF. Don't warn if it's already off.
425 message(WARNING "Searching for static libraries requested, so the GROMACS libraries will also be built statically (BUILD_SHARED_LIBS=OFF)")
426 set(SHARED_LIBS_DEFAULT OFF)
430 # By now, all tool chains should have spoken up if they care about
431 # the setting of SHARED_LIBS_DEFAULT.
432 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI, or on some HPC systems)" ${SHARED_LIBS_DEFAULT})
434 ########################################################################
435 #Process MPI settings
436 ########################################################################
437 include(gmxManageMPI)
439 ########################################################################
440 # Find external packages #
441 ########################################################################
442 if(UNIX AND GMX_PREFER_STATIC_LIBS)
443 # On Linux .a is the static library suffix, on Mac OS X .lib can also
444 # be used, so we'll add both to the preference list.
445 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
448 IF( WIN32 AND NOT CYGWIN)
449 # This makes windows.h not declare min/max as macros that would break
450 # C++ code using std::min/std::max.
451 add_definitions(-DNOMINMAX)
453 if (NOT BUILD_SHARED_LIBS)
454 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
455 if(NOT GMX_PREFER_STATIC_LIBS)
456 message(WARNING "Shared system libraries requested, and static Gromacs libraries requested.")
459 message(FATAL_ERROR "BUILD_SHARED_LIBS not yet working for Windows in the master branch")
460 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" OFF)
461 if(GMX_PREFER_STATIC_LIBS)
462 #this combination segfaults (illigal passing of file handles)
463 message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
465 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
466 set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
468 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
470 IF (GMX_PREFER_STATIC_LIBS)
471 #Only setting Debug and Release flags. Others configurations are current not used.
472 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
473 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
474 if(CMAKE_CXX_COMPILER_LOADED)
475 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
476 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
479 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
480 if(BUILD_SHARED_LIBS) #not sure why incremental building with shared libs doesn't work
481 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
486 # Unconditionally find the package, as it is also required for unit tests
487 find_package(LibXml2)
488 option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${LIBXML2_FOUND})
490 mark_as_advanced(GMX_XML)
491 # Don't actually do anything, since libxml2 is currently not used by libgromacs
492 #if(GMX_XML AND NOT LIBXML2_FOUND)
493 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
496 # include_directories(${LIBXML2_INCLUDE_DIR})
497 # set(PKG_XML libxml-2.0)
498 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
501 option(GMX_GSL "Add support for gsl" OFF)
506 include_directories(${GSL_INCLUDE_DIR})
512 option(GMX_X11 "Use X window system" OFF)
515 # X11 includes/libraries are only set in the ngmx subdirectory!
517 message(WARNING "X11 include files and/or libraries were not found. Will not build the GROMACS X11-binaries, such as ngmx")
522 set(THREAD_MPI_LIB thread_mpi)
523 # Enable core threading facilities
524 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders")
525 # Enable tMPI C++ support
528 # enable MPI functions
530 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
532 endif(GMX_THREAD_MPI)
533 tmpi_get_source_list(THREAD_MPI_SRC)
536 # now that we have detected the dependencies, do the second configure pass
541 find_library(ACCELERATE_FRAMEWORK Accelerate)
542 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
549 if(WIN32 AND NOT CYGWIN)
550 set(GMX_NATIVE_WINDOWS 1)
553 # only bother with finding git and using version.h if the source is a git repo
554 if(GMX_GIT_VERSION_INFO)
555 if (NOT SOURCE_IS_GIT_REPOSITORY)
557 "Cannot generate git version information from source tree not under git. "
558 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
560 # We need at least git v1.5.3 be able to parse git's date output. If not
561 # found or the version is too small, we can't generate version information.
564 # Find out the git version
565 if(GIT_FOUND AND NOT GIT_VERSION)
566 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
567 OUTPUT_VARIABLE _exec_out
568 OUTPUT_STRIP_TRAILING_WHITESPACE)
569 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
570 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
571 mark_as_advanced(GIT_VERSION)
574 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
576 "No compatible git version found (>= 1.5.3 required). "
577 "Won't be able to generate development version information. "
578 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
582 # Detect boost unless GMX_EXTERNAL_BOOST is explicitly OFF
583 # Used for default if GMX_EXTERNAL_BOOST is not defined (first CMake pass)
584 if(NOT DEFINED GMX_EXTERNAL_BOOST OR GMX_EXTERNAL_BOOST)
585 find_package(Boost 1.44.0)
586 if(Boost_FOUND AND Boost_VERSION VERSION_LESS "104400")
587 set(Boost_FOUND FALSE)
589 # Print the notification only on first run, when determining the default
590 if(NOT DEFINED GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
591 message("Boost >= 1.44 not found. Using minimal internal version. "
592 "This may cause trouble if you plan on compiling/linking other "
593 "software that uses Boost against Gromacs.")
596 option(GMX_EXTERNAL_BOOST "Use external Boost instead of minimal built-in version"
598 if(GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
600 "Boost >= 1.44 not found. "
601 "You can set GMX_EXTERNAL_BOOST=OFF to compile against minimal "
602 "version of Boost included with Gromacs.")
605 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ${LIBXML2_FOUND})
606 mark_as_advanced(GMX_BUILD_UNITTESTS)
607 if (GMX_BUILD_UNITTESTS AND NOT LIBXML2_FOUND)
609 "Cannot build unit tests without libxml2. "
610 "Either set GMX_BUILD_UNITTESTS=OFF or tell CMake how to find libxml2.")
612 set(MEMORYCHECK_SUPPRESSIONS_FILE ${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp)
614 ########################################################################
615 # Generate development version info for cache
616 ########################################################################
617 # set(GEN_VERSION_INFO_INTERNAL "ON")
618 # include(gmxGenerateVersionString)
620 ########################################################################
621 # Our own GROMACS tests
622 ########################################################################
624 add_definitions( -DHAVE_CONFIG_H )
625 include_directories(${CMAKE_SOURCE_DIR}/src)
626 # Required for config.h, maybe should only be set in src/CMakeLists.txt
627 include_directories(${CMAKE_BINARY_DIR}/src)
628 # Required for gmx_header_config_gen.h to be found before installation
629 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
630 # Required for now to make old code compile
631 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
633 include(gmxTestInlineASM)
634 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
636 include(gmxSetBuildInformation)
637 gmx_set_build_information()
638 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
639 # The timestep counter headers do not include config.h
640 add_definitions(-DHAVE_RDTSCP)
641 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
643 include(gmxTestFloatFormat)
644 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
645 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
646 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
648 include(gmxTestLargeFiles)
649 gmx_test_large_files(GMX_LARGEFILES)
651 include(gmxTestSignal)
652 gmx_test_sigusr1(HAVE_SIGUSR1)
654 include(gmxTestInline)
655 gmx_test_inline(INLINE_KEYWORD)
657 include(gmxTestRestrict)
658 gmx_test_restrict(RESTRICT_KEYWORD)
660 include(gmxTestPipes)
661 gmx_test_pipes(HAVE_PIPES)
663 include(gmxTestIsfinite)
664 gmx_test_isfinite(HAVE_ISFINITE)
665 gmx_test__isfinite(HAVE__ISFINITE)
666 gmx_test__finite(HAVE__FINITE)
668 include(gmxTestCXX11)
669 gmx_test_cxx11(GMX_CXX11 GMX_CXX11_FLAGS)
670 if(CXX11_FLAG AND GMX_GPU)
671 #FIXME: add proper solution for progate all but cxx11 flag
672 set(CUDA_PROPAGATE_HOST_FLAGS no)
673 message(WARNING "Please manually add compiler flags to CUDA_NVCC_FLAGS. Automatic propogation temporary not working.")
677 gmx_test_xdr(GMX_SYSTEM_XDR)
678 if(NOT GMX_SYSTEM_XDR)
679 set(GMX_INTERNAL_XDR 1)
680 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
681 endif(NOT GMX_SYSTEM_XDR)
683 # include avx test source, used if the AVX flags are set below
684 include(gmxTestAVXMaskload)
686 # Process nonbonded accelerated kernels settings
688 # Note that for the backward-compatible x86 SIMD architectures, the
689 # GMX_CPU_ACCELERATION determines the maximum level of the instruction
690 # set used (e.g. GMX_CPU_ACCLERATION=SSE4.1 implies
691 # SSE2). Accordingly, there are a set of CMake variables
692 # GMX_<arch>_<feature-set> that are exported to the C code to specify
693 # CPU features that should be used. This means that the logic for
694 # requiring such backward compatibility is all located here.
695 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
696 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
698 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
700 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
701 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
702 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
703 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
705 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
706 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
707 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
708 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
710 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
712 # Only test the include after we have tried to add the correct flag for SSE2 support
713 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
715 if(NOT HAVE_EMMINTRIN_H)
716 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
717 endif(NOT HAVE_EMMINTRIN_H)
719 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
720 # The user should not be able to set this orthogonally to the acceleration
722 if (NOT ACCELERATION_QUIETLY)
723 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
726 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
728 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
729 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
730 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
731 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
732 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
733 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
734 # intrinsics when SSE2 support is enabled, so we try that instead first.
735 if (GMX_NATIVE_WINDOWS)
736 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
737 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
739 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
741 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
743 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
744 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
745 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
746 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
747 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
748 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
749 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
750 # intrinsics when SSE2 support is enabled, so we try that instead.
751 if (GMX_NATIVE_WINDOWS)
752 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
754 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
756 # This must come after we have added the -msse4.1 flag on some platforms.
757 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
759 if(NOT HAVE_SMMINTRIN_H)
760 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
761 endif(NOT HAVE_SMMINTRIN_H)
763 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
764 # The user should not be able to set this orthogonally to the acceleration
765 set(GMX_X86_SSE4_1 1)
767 if (NOT ACCELERATION_QUIETLY)
768 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
771 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_EQUAL "11.1")
772 message(FATAL_ERROR "You are using Intel compiler version 11.1, and that compiler is known to produce incorrect results with SSE4.1 acceleration. You need to use another compiler (e.g. icc 12 or newer) or different acceleration (probably slower simulations).")
774 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
776 # Set the AVX compiler flag for both these choices!
778 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
779 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
780 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
781 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
782 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
783 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
784 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
786 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
787 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
788 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
789 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
790 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
791 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
792 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
794 # Set the FMA4 flags (MSVC doesn't require any)
795 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
796 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
797 if (NOT GNU_FMA_CFLAG)
798 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
799 endif(NOT GNU_FMA_CFLAG)
800 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
801 # No big deal if we do not have xop, so no point yelling warnings about it.
802 if (CMAKE_CXX_COMPILER_LOADED)
803 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
804 if (NOT GNU_FMA_CXXFLAG)
805 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
806 endif (NOT GNU_FMA_CXXFLAG)
807 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
808 # No big deal if we do not have xop, so no point yelling warnings about it.
812 # Only test the header after we have tried to add the flag for AVX support
813 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
815 if(NOT HAVE_IMMINTRIN_H)
816 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
817 endif(NOT HAVE_IMMINTRIN_H)
819 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
820 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
821 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
822 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
824 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
828 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
829 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
830 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
832 # The user should not be able to set this orthogonally to the acceleration
833 set(GMX_X86_SSE4_1 1)
836 # But just enable one of the choices internally...
837 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
838 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
839 set(GMX_X86_AVX_128_FMA 1)
840 if (NOT ACCELERATION_QUIETLY)
841 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
844 # We don't have the full compiler version string yet (BUILD_C_COMPILER),
845 # so we can't distinguish vanilla and Apple clang, but catering for AMD
846 # hackintoshes is not worth the effort.
847 if (APPLE AND (${CMAKE_C_COMPILER_ID} STREQUAL "Clang" OR
848 ${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang"))
849 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.")
852 if (GMX_USE_CLANG_C_FMA_BUG_WORKAROUND)
853 # we assume that we have an external assembler that supports AVX
854 message(STATUS "Clang ${C_COMPILER_VERSION} detected, enabling FMA bug workaround")
855 set(EXTRA_C_FLAGS "${EXTRA_C_FLAGS} -no-integrated-as")
857 if (GMX_USE_CLANG_CXX_FMA_BUG_WORKAROUND)
858 # we assume that we have an external assembler that supports AVX
859 message(STATUS "Clang ${CXX_COMPILER_VERSION} detected, enabling FMA bug workaround")
860 set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} -no-integrated-as")
864 # If we are not doing AVX_128, it must be AVX_256...
865 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
866 set(GMX_X86_AVX_256 1)
867 if (NOT ACCELERATION_QUIETLY)
868 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
872 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
873 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
874 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
876 elseif(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
878 if (CMAKE_C_COMPILER_ID MATCHES "XL")
879 GMX_TEST_CFLAG(XLC_BLUEGENEQ_CFLAG "-qarch=qp -qtune=qp" ACCELERATION_C_FLAGS)
880 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
881 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c"
882 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
884 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
887 if (CMAKE_CXX_COMPILER_ID MATCHES "XL" AND CMAKE_CXX_COMPILER_LOADED)
888 GMX_TEST_CXXFLAG(XLC_BLUEGENEQ_CXXFLAG "-qarch=qp -qtune=qp" ACCELERATION_CXX_FLAGS)
889 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
890 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c"
891 COMPILE_DEFINITIONS "${ACCELERATION_CXX_FLAGS}")
893 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
898 message(WARNING "IBM QPX acceleration was selected and could be compiled, but the accelerated kernels are not yet available.")
899 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
901 message(FATAL_ERROR "Cannot compile IBM QPX intrinsics without the XL compiler. If you are compiling for BlueGene/Q, use 'cmake .. -DCMAKE_TOOLCHAIN_FILE=BlueGeneQ-static-XL-C' to set up the tool chain.")
903 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SPARC64_HPC_ACE")
904 set(GMX_CPU_ACCELERATION_SPARC64_HPC_ACE 1)
905 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
906 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX, Sparc64_HPC_ACE")
907 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
908 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
910 # Process QM/MM Settings
911 string(TOUPPER ${GMX_QMMM_PROGRAM} GMX_QMMM_PROGRAM)
912 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
913 set(GMX_QMMM_GAUSSIAN 1)
914 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
915 set(GMX_QMMM_MOPAC 1)
916 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
917 set(GMX_QMMM_GAMESS 1)
918 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
920 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
922 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
923 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
924 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
926 # Process FFT library settings
927 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
930 set(MKL_LIBRARIES_FORMAT_DESCRIPTION "Use full paths to library files, in the right order, and separated by semicolons.")
931 set(MKL_LIBRARIES "" CACHE STRING "List of libraries for linking to MKL. Only used with GMX_FFT_LIBRARY=mkl. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}")
932 set(MKL_INCLUDE_DIR "" CACHE PATH "Path to mkl.h (non-inclusive). Only used with GMX_FFT_LIBRARY=mkl.")
933 mark_as_advanced(FORCE MKL_LIBRARIES)
934 mark_as_advanced(FORCE MKL_INCLUDE_DIR)
935 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
942 if(GMX_BUILD_OWN_FFTW)
943 add_subdirectory(src/contrib/fftw)
945 find_package(FFTW COMPONENTS ${FFTW})
948 string(TOUPPER "${FFTW}" FFTW)
949 set(PKG_FFT "${${FFTW}_PKG}")
950 include_directories(${${FFTW}_INCLUDE_DIRS})
951 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
952 if(NOT ${FFTW}_FOUND)
953 MESSAGE(FATAL_ERROR "Cannot find FFTW 3 (with correct precision - libfftw3f for single-precision GROMACS or libfftw3 for double-precision GROMACS). Either choose the right precision, choose another FFT(W) library, enable the advanced option to let GROMACS build FFTW 3 for you, or use the really slow GROMACS built-in fftpack library.")
958 if ((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND NOT ${FFTW}_HAVE_SIMD)
959 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
962 if((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND ${FFTW}_HAVE_AVX)
963 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
964 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
967 if(NOT "${GMX_FFT_LIBRARY}" STREQUAL "${GMX_FFT_LIBRARY_PREVIOUS_VALUE}")
968 MESSAGE(STATUS "Using external FFT library - FFTW3")
970 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
971 # Intel 11 and up makes life somewhat easy if you just want to use
972 # all their stuff. It's not easy if you only want some of their
974 if (CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_GREATER "11")
975 # The next line takes care of everything for MKL
977 set(FFT_LINKER_FLAGS "/Qmkl=sequential")
979 set(FFT_LINKER_FLAGS "-mkl=sequential")
981 set(MKL_ERROR_MESSAGE "Make sure you have configured your compiler so that ${FFT_LINKER_FLAGS} will work.")
983 # The user will have to provide the set of magic libraries in
984 # MKL_LIBRARIES, which we cache (non-advanced), so that they
985 # don't have to keep specifying it, and can easily see that
986 # CMake is still using that information.
987 set(MKL_LIBRARIES "${MKL_LIBRARIES}" CACHE STRING "User-specified libraries for linking to MKL")
988 mark_as_advanced(CLEAR MKL_LIBRARIES)
989 include_directories(${MKL_INCLUDE_DIR})
990 mark_as_advanced(CLEAR MKL_INCLUDE_DIR)
991 set(FFT_LIBRARIES "${MKL_LIBRARIES}")
992 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. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}")
993 # Convert the semi-colon separated list to a list of
994 # command-line linker arguments so that code using our
995 # pkgconfig setup can use it.
996 string(REGEX REPLACE ";" " " PKG_FFT_LIBS "${MKL_LIBRARIES}")
999 # Check MKL works. If we were in a non-global scope, we wouldn't
1000 # have to play nicely.
1001 set(old_CMAKE_REQUIRED_FLAGS "${CMAKE_REQUIRED_FLAGS}")
1002 set(CMAKE_REQUIRED_FLAGS "${FFT_LINKER_FLAGS}")
1003 set(old_CMAKE_REQUIRED_LIBRARIES "${CMAKE_REQUIRED_LIBRARIES}")
1004 set(CMAKE_REQUIRED_LIBRARIES "${FFT_LIBRARIES}")
1006 check_function_exists(DftiCreateDescriptor TEST_MKL)
1008 set(CMAKE_REQUIRED_FLAGS "${old_CMAKE_REQUIRED_FLAGS}")
1009 set(CMAKE_REQUIRED_LIBRARIES "${old_CMAKE_REQUIRED_LIBRARIES}")
1012 # Hack to help the user vary MKL settings until they work.
1013 # TODO Make this logic more useful.
1014 unset(TEST_MKL CACHE)
1015 message(FATAL_ERROR "Linking with MKL was requested, but was not successful. ${MKL_ERROR_MESSAGE}")
1018 # Set variables to signal that we have MKL available and should use it for FFTs.
1022 if(NOT "${GMX_FFT_LIBRARY}" STREQUAL "${GMX_FFT_LIBRARY_PREVIOUS_VALUE}")
1023 MESSAGE(STATUS "Using external FFT library - Intel MKL")
1026 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
1027 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
1028 # set(GMX_FFT_ACML 1)
1029 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
1030 set(GMX_FFT_FFTPACK 1)
1031 if(NOT "${GMX_FFT_LIBRARY}" STREQUAL "${GMX_FFT_LIBRARY_PREVIOUS_VALUE}")
1032 MESSAGE(STATUS "Using internal FFT library - fftpack")
1034 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
1035 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
1036 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
1037 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.")
1039 # enable threaded fftw3 if we've found it
1040 if(FFTW3_THREADS OR FFTW3F_THREADS)
1041 add_definitions(-DFFT5D_FFTW_THREADS)
1044 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
1045 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
1046 # MKL has BLAS/LAPACK routines
1047 if(NOT HAVE_LIBMKL AND NOT ACCELERATE_FRAMEWORK)
1048 if(GMX_EXTERNAL_BLAS)
1050 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
1052 set(BLAS_FIND_QUIETLY ON)
1055 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
1057 MESSAGE(STATUS "Using internal BLAS library")
1058 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
1060 endif(GMX_BLAS_USER)
1061 endif(GMX_EXTERNAL_BLAS)
1062 if(GMX_EXTERNAL_LAPACK)
1063 if (GMX_LAPACK_USER)
1064 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
1065 else(GMX_LAPACK_USER)
1066 set(LAPACK_FIND_QUIETLY ON)
1067 find_package(LAPACK)
1069 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
1071 MESSAGE(STATUS "Using internal LAPACK library")
1072 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
1074 endif(GMX_LAPACK_USER)
1075 endif(GMX_EXTERNAL_LAPACK)
1077 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1078 mark_as_advanced(GMX_EXTERNAL_BLAS)
1080 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1082 if(GMX_LOAD_PLUGINS)
1083 if(CYGWIN OR NOT WIN32)
1084 # Native Windows does not have, nor need dlopen
1085 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1086 include(gmxTestdlopen)
1087 gmx_test_dlopen(HAVE_DLOPEN)
1090 # so, should we use plug-ins?
1091 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1094 "Found the ability to use plug-ins when building shared libaries, "
1095 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1098 if(NOT GMX_VMD_PLUGIN_PATH)
1101 set(GMX_USE_PLUGINS ON)
1102 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1103 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1107 endif(GMX_LOAD_PLUGINS)
1108 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1110 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1111 if(NOT CMAKE_CROSSCOMPILING)
1112 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1114 message(STATUS "Building the man pages is not available when "
1115 "cross-compiling the developer version from git")
1118 #make sure source package contains all man pages
1119 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1120 message(FATAL_ERROR "Man pages are missing from source package.")
1123 mark_as_advanced(GMX_BUILD_MANPAGES)
1125 # Math and thread libraries must often come after all others when linking...
1127 list(APPEND GMX_EXTRA_LIBRARIES m)
1131 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1132 "Path to swindirect.h")
1133 include_directories(${COREWRAP_INCLUDE_DIR})
1134 set_property(CACHE GMX_COOL_QUOTES PROPERTY VALUE OFF)
1137 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1138 # these are set after everything else
1139 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
1140 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
1141 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}")
1142 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
1143 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
1145 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
1146 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
1147 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
1148 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
1149 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}")
1150 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
1151 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
1152 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
1153 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1157 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1158 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1159 unset(OpenMP_C_FLAGS CACHE)
1160 unset(OpenMP_CXX_FLAGS CACHE)
1162 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
1163 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
1165 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1167 ######################################
1168 # Output compiler and CFLAGS used
1169 ######################################
1170 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1171 if (CMAKE_CXX_COMPILER_LOADED)
1172 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1175 get_cuda_compiler_info(CUDA_NVCC_COMPILER_INFO CUDA_NVCC_COMPILER_FLAGS)
1179 ########################################################################
1180 # Specify install locations
1181 ########################################################################
1182 if ( NOT DEFINED GMXLIB )
1185 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1186 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1187 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1188 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1189 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1191 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1193 ##################################################################
1194 # Shared library settings
1195 ##################################################################
1196 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1197 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1198 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1199 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1200 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1202 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
1203 set(CMAKE_INSTALL_NAME_DIR "@rpath")
1204 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../lib")
1206 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
1210 #COPYING file: Only necessary for binary distributions.
1211 #Simpler to always install.
1212 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1214 if(GMX_EXTERNAL_BOOST)
1215 include_directories(${Boost_INCLUDE_DIRS})
1217 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
1218 # typeid not supported for minimal internal version
1219 # (would add significant amount of code)
1220 add_definitions(-DBOOST_NO_TYPEID)
1221 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
1222 # (from share/template/)
1223 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${INCL_INSTALL_DIR}/gromacs/external/boost")
1224 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
1225 DESTINATION ${INCL_INSTALL_DIR}/gromacs/external/boost
1226 COMPONENT development)
1229 if (GMX_BUILD_FOR_COVERAGE)
1230 # Code heavy with asserts makes conditional coverage close to useless metric,
1231 # as by design most of the false branches are impossible to trigger in
1232 # correctly functioning code. And the benefit of testing those that could
1233 # be triggered by using an API against its specification isn't usually
1235 add_definitions(-DNDEBUG -DBOOST_DISABLE_ASSERTS -DGMX_DISABLE_ASSERTS)
1238 add_subdirectory(doxygen)
1239 add_subdirectory(share)
1240 add_subdirectory(src)
1241 add_subdirectory(scripts)
1243 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1244 # Don't bother the user after the first configure pass.
1245 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1246 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1247 unset(CUDA_NOTFOUND_AUTO)
1248 unset(CUDA_NOTFOUND_MESSAGE)
1250 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1252 #######################
1254 #######################
1256 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1257 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1259 ###########################
1260 ADD_CUSTOM_TARGET(uninstall
1261 "${CMAKE_COMMAND}" -P
1262 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1263 ###########################
1265 ########################################################################
1267 ########################################################################
1270 mark_as_advanced(BUILD_TESTING)
1271 #gmxtests target builds all binaries required for running gmxtest
1272 add_custom_target(gmxtests DEPENDS mdrun gmx links)
1275 add_subdirectory(tests)
1276 #"check" target builds and runs all tests
1277 add_custom_target(check COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure)
1278 add_dependencies(check gmxtests tests)
1279 #TODO: Add warning if NOT REGRESSIONTEST_PATH OR NOT GMX_XML that regression/unit tests are not run.