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 include(gmxDetectAcceleration)
131 if(NOT DEFINED GMX_CPU_ACCELERATION)
132 if(CMAKE_CROSSCOMPILING)
133 if("${CMAKE_SYSTEM_NAME}" MATCHES "BlueGeneQ")
134 set(GMX_SUGGESTED_CPU_ACCELERATION "IBM_QPX")
136 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
138 else(CMAKE_CROSSCOMPILING)
139 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
140 endif(CMAKE_CROSSCOMPILING)
141 endif(NOT DEFINED GMX_CPU_ACCELERATION)
143 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
144 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX, Sparc64_HPC_ACE")
146 set(GMX_FFT_LIBRARY "fftw3"
147 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
148 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)
149 mark_as_advanced(GMX_BUILD_OWN_FFTW)
150 option(GMX_DISABLE_FFTW_MEASURE
151 "Do not optimize FFTW setups (not needed with SSE)" OFF)
152 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
153 set(GMX_QMMM_PROGRAM "none"
154 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
155 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
156 mark_as_advanced(GMX_BROKEN_CALLOC)
157 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
158 mark_as_advanced(GMX_MPI_IN_PLACE)
159 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
160 mark_as_advanced(GMX_LOAD_PLUGINS)
162 option(GMX_GPU "Enable GPU acceleration" ON)
163 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
165 option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY})
166 mark_as_advanced(GMX_GIT_VERSION_INFO)
168 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)
170 option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON)
172 option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
175 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)
176 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
179 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
180 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
182 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
183 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
185 option(GMX_BUILD_FOR_COVERAGE
186 "Tune build for better code coverage metrics (e.g., disable asserts)"
188 mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
190 ######################################################################
192 # These need to be done early (before further tests).
193 #####################################################################
195 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
196 # are used with permission from CMake v2.8.9 so that GROMACS can detect
197 # invalid options with the Intel Compilers.
198 # These files should be removed from the source tree when a CMake version that
199 # includes the features in question becomes required for building GROMACS.
200 include(CheckCCompilerFlag)
201 include(CheckCXXCompilerFlag)
203 # Get compiler version information, needs to be done early as check that depend
204 # on compiler verison follow below.
205 include(gmxGetCompilerInfo)
206 get_compiler_version()
208 # First exclude compilers known to not work with OpenMP although claim to support it:
209 # gcc 4.2.1 and gcc-llvm 4.2.1 (also claims to be 4.2.1) on Mac OS X
210 # This fixes redmine 900 and needs to run before OpenMP flags are set below.
211 if (CMAKE_SYSTEM_NAME STREQUAL "Darwin" AND
212 (CMAKE_COMPILER_IS_GNUCC AND C_COMPILER_VERSION AND C_COMPILER_VERSION VERSION_LESS 4.3))
213 message(STATUS "OpenMP multithreading not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled")
214 set(GMX_OPENMP OFF CACHE BOOL
215 "OpenMP multithreading not not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled!" FORCE)
218 # OpenMP check must come before other CFLAGS!
222 # CMake on Windows doesn't support linker flags passed to target_link_libraries
223 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
224 if(NOT (WIN32 AND NOT CYGWIN))
225 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP AND NOT APPLE)
226 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
227 set(OpenMP_SHARED_LINKER_FLAGS "")
229 # Only set a linker flag if the user didn't set them manually
230 if(NOT DEFINED OpenMP_LINKER_FLAGS)
231 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
233 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
234 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
240 "The compiler you are using does not support OpenMP parallelism. This might hurt your performance a lot, in particular with GPUs. Try using a more recent version, or a different compiler. For now, we are proceeding by turning off OpenMP.")
241 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
249 # This variable should be used for additional compiler flags which are not
250 # generated in gmxCFlags nor are acceleration or MPI related.
251 set(EXTRA_C_FLAGS "")
252 set(EXTRA_CXX_FLAGS "")
254 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
255 # Detect here whether applying a workaround is needed and will apply it later
256 # on the affected files.
257 include(gmxGCC44O3BugWorkaround)
258 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
260 # clang 3.0 is buggy for some unknown reason detected during adding
261 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
262 # that is, we should replace these tests with a compiler feature test,
263 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
265 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
266 # the compiler version for us. So we need a manual check for clang 3.0.
267 include(gmxDetectClang30)
268 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
269 if(COMPILER_IS_CLANG_3_0)
270 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
273 # clang <=3.2 contains a bug that causes incorrect code to be generated for the
274 # vfmaddps instruction and therefore the bug is triggered with AVX_128_FMA.
275 # (see: http://llvm.org/bugs/show_bug.cgi?id=15040).
276 # We can work around this by not using the integrated assembler (except on OS X
277 # which has an outdated assembler that does not support AVX instructions).
278 if (${CMAKE_C_COMPILER_ID} MATCHES "Clang" AND C_COMPILER_VERSION VERSION_LESS "3.3")
279 set(GMX_USE_CLANG_C_FMA_BUG_WORKAROUND TRUE)
281 if (${CMAKE_CXX_COMPILER_ID} MATCHES "Clang" AND CXX_COMPILER_VERSION VERSION_LESS "3.3")
282 set(GMX_USE_CLANG_CXX_FMA_BUG_WORKAROUND TRUE)
285 if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
286 message(WARNING "All tested PGI compiler versions (up to 12.9.0) generate binaries which produce incorrect results, or even fail to compile Gromacs. Highly recommended to use a different compiler. If you choose to use PGI, make sure to run the regressiontests.")
289 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_LESS "12.0.0")
290 message(WARNING "Intel compilers before 12.0.0 are not routinely tested, so there may be problems. Version 11.1 with SSE4.1 is known to produce incorrect results. It is highly recommended to use a more up-to-date compiler. If you choose to use this version, make sure you run the regressiontests.")
295 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
297 if(GMX_SOFTWARE_INVSQRT)
298 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
299 endif(GMX_SOFTWARE_INVSQRT)
303 ########################################################################
304 # Basic system tests (standard libraries, headers, functions, types) #
305 ########################################################################
306 include(CheckIncludeFiles)
307 include(CheckIncludeFileCXX)
308 check_include_files(unistd.h HAVE_UNISTD_H)
309 check_include_files(pwd.h HAVE_PWD_H)
310 check_include_files(dirent.h HAVE_DIRENT_H)
311 check_include_files(sys/time.h HAVE_SYS_TIME_H)
312 check_include_files(io.h HAVE_IO_H)
313 check_include_files(sched.h HAVE_SCHED_H)
315 check_include_files(regex.h HAVE_POSIX_REGEX)
316 check_include_file_cxx(regex HAVE_CXX11_REGEX)
317 # TODO: It could be nice to inform the user if no regex support is found,
318 # as selections won't be fully functional.
320 include(CheckFunctionExists)
321 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
322 check_function_exists(memalign HAVE_MEMALIGN)
323 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
324 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
325 check_function_exists(fsync HAVE_FSYNC)
326 check_function_exists(_fileno HAVE__FILENO)
327 check_function_exists(fileno HAVE_FILENO)
328 check_function_exists(_commit HAVE__COMMIT)
329 check_function_exists(sigaction HAVE_SIGACTION)
330 check_function_exists(sysconf HAVE_SYSCONF)
331 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
332 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
333 check_function_exists(rsqrt HAVE_RSQRT)
334 check_function_exists(rsqrtf HAVE_RSQRTF)
335 check_function_exists(sqrtf HAVE_SQRTF)
337 include(CheckLibraryExists)
338 check_library_exists(m sqrt "" HAVE_LIBM)
341 include(CheckTypeSize)
343 check_type_size("int" SIZEOF_INT)
344 check_type_size("long int" SIZEOF_LONG_INT)
345 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
346 check_type_size("off_t" SIZEOF_OFF_T)
347 check_type_size("void *" SIZEOF_VOIDP)
349 include(TestBigEndian)
350 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
353 if(APPLE OR CYGWIN OR ${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD")
354 # Maybe Solaris should be here? Patch this if you know!
355 SET(SHARED_LIBS_DEFAULT ON)
356 elseif(WIN32 OR ${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
357 # Support for shared libs on native Windows is a bit new. Its
358 # default might change later if/when we sort things out. Also,
359 # Cray should go here. What variable value can detect it?
360 SET(SHARED_LIBS_DEFAULT OFF)
362 message(STATUS "Defaulting to building static libraries")
363 SET(SHARED_LIBS_DEFAULT OFF)
366 # Management of GROMACS options for specific toolchains should go
367 # here. Because the initial settings for some of the main options have
368 # already happened, but things like library detection and MPI compiler
369 # feature detection have not, the docstrings for any over-rides of
370 # GROMACS defaults or user settings will make sense. Also, any
371 # toolchain-related reasons for choosing whether to detect various
372 # things can be sorted out now, before the detection takes place.
373 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
374 include(gmxManageBlueGene)
377 if(UNIX AND GMX_PREFER_STATIC_LIBS AND SHARED_LIBS_DEFAULT)
378 if(BUILD_SHARED_LIBS)
379 # Warn the user about the combination. But don't overwrite the request.
380 message(WARNING "Searching for static libraries requested, and building shared Gromacs libraries requested. This might cause problems linking later.")
381 elseif(NOT DEFINED BUILD_SHARED_LIBS)
382 # Change default to OFF. Don't warn if it's already off.
383 message(WARNING "Searching for static libraries requested, so the GROMACS libraries will also be built statically (BUILD_SHARED_LIBS=OFF)")
384 set(SHARED_LIBS_DEFAULT OFF)
388 # By now, all tool chains should have spoken up if they care about
389 # the setting of SHARED_LIBS_DEFAULT.
390 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI, or on some HPC systems)" ${SHARED_LIBS_DEFAULT})
392 ########################################################################
393 #Process MPI settings
394 ########################################################################
395 include(gmxManageMPI)
397 ########################################################################
398 # Find external packages #
399 ########################################################################
400 if(UNIX AND GMX_PREFER_STATIC_LIBS)
401 # On Linux .a is the static library suffix, on Mac OS X .lib can also
402 # be used, so we'll add both to the preference list.
403 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
406 IF( WIN32 AND NOT CYGWIN)
407 # This makes windows.h not declare min/max as macros that would break
408 # C++ code using std::min/std::max.
409 add_definitions(-DNOMINMAX)
411 if (NOT BUILD_SHARED_LIBS)
412 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
413 if(NOT GMX_PREFER_STATIC_LIBS)
414 message(WARNING "Shared system libraries requested, and static Gromacs libraries requested.")
417 message(FATAL_ERROR "BUILD_SHARED_LIBS not yet working for Windows in the master branch")
418 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" OFF)
419 if(GMX_PREFER_STATIC_LIBS)
420 #this combination segfaults (illigal passing of file handles)
421 message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
423 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
424 set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
426 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
428 IF (GMX_PREFER_STATIC_LIBS)
429 #Only setting Debug and Release flags. Others configurations are current not used.
430 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
431 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
432 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
433 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
435 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
436 if(BUILD_SHARED_LIBS) #not sure why incremental building with shared libs doesn't work
437 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
442 # Unconditionally find the package, as it is also required for unit tests
443 find_package(LibXml2)
444 option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${LIBXML2_FOUND})
446 mark_as_advanced(GMX_XML)
447 # Don't actually do anything, since libxml2 is currently not used by libgromacs
448 #if(GMX_XML AND NOT LIBXML2_FOUND)
449 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
452 # include_directories(${LIBXML2_INCLUDE_DIR})
453 # set(PKG_XML libxml-2.0)
454 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
457 option(GMX_GSL "Add support for gsl" OFF)
462 include_directories(${GSL_INCLUDE_DIR})
468 option(GMX_X11 "Use X window system" OFF)
471 # X11 includes/libraries are only set in the ngmx subdirectory!
473 message(WARNING "X11 include files and/or libraries were not found. Will not build the GROMACS X11-binaries, such as ngmx")
476 include_directories(${X11_INCLUDE_DIR})
481 set(THREAD_MPI_LIB thread_mpi)
482 # Enable core threading facilities
483 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders")
484 # Enable tMPI C++ support
487 # enable MPI functions
489 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
491 endif(GMX_THREAD_MPI)
492 tmpi_get_source_list(THREAD_MPI_SRC)
495 # now that we have detected the dependencies, do the second configure pass
503 if(WIN32 AND NOT CYGWIN)
504 set(GMX_NATIVE_WINDOWS 1)
507 # only bother with finding git and using version.h if the source is a git repo
508 if(GMX_GIT_VERSION_INFO)
509 if (NOT SOURCE_IS_GIT_REPOSITORY)
511 "Cannot generate git version information from source tree not under git. "
512 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
514 # We need at least git v1.5.3 be able to parse git's date output. If not
515 # found or the version is too small, we can't generate version information.
518 # Find out the git version
519 if(GIT_FOUND AND NOT GIT_VERSION)
520 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
521 OUTPUT_VARIABLE _exec_out
522 OUTPUT_STRIP_TRAILING_WHITESPACE)
523 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
524 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
525 mark_as_advanced(GIT_VERSION)
528 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
530 "No compatible git version found (>= 1.5.3 required). "
531 "Won't be able to generate development version information. "
532 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
536 # Detect boost unless GMX_EXTERNAL_BOOST is explicitly OFF
537 # Used for default if GMX_EXTERNAL_BOOST is not defined (first CMake pass)
538 if(NOT DEFINED GMX_EXTERNAL_BOOST OR GMX_EXTERNAL_BOOST)
539 find_package(Boost 1.44.0)
540 if(Boost_FOUND AND Boost_VERSION VERSION_LESS "104400")
541 set(Boost_FOUND FALSE)
543 # Print the notification only on first run, when determining the default
544 if(NOT DEFINED GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
545 message("Boost >= 1.44 not found. Using minimal internal version. "
546 "This may cause trouble if you plan on compiling/linking other "
547 "software that uses Boost against Gromacs.")
550 option(GMX_EXTERNAL_BOOST "Use external Boost instead of minimal built-in version"
552 if(GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
554 "Boost >= 1.44 not found. "
555 "You can set GMX_EXTERNAL_BOOST=OFF to compile against minimal "
556 "version of Boost included with Gromacs.")
559 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ${LIBXML2_FOUND})
560 mark_as_advanced(GMX_BUILD_UNITTESTS)
561 if (GMX_BUILD_UNITTESTS AND NOT LIBXML2_FOUND)
563 "Cannot build unit tests without libxml2. "
564 "Either set GMX_BUILD_UNITTESTS=OFF or tell CMake how to find libxml2.")
566 set(MEMORYCHECK_SUPPRESSIONS_FILE ${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp)
568 ########################################################################
569 # Generate development version info for cache
570 ########################################################################
571 # set(GEN_VERSION_INFO_INTERNAL "ON")
572 # include(gmxGenerateVersionString)
574 ########################################################################
575 # Our own GROMACS tests
576 ########################################################################
578 add_definitions( -DHAVE_CONFIG_H )
579 include_directories(${CMAKE_SOURCE_DIR}/src)
580 # Required for config.h, maybe should only be set in src/CMakeLists.txt
581 include_directories(${CMAKE_BINARY_DIR}/src)
582 # Required for gmx_header_config_gen.h to be found before installation
583 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
584 # Required for now to make old code compile
585 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
587 include(gmxTestInlineASM)
588 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
590 include(gmxSetBuildInformation)
591 gmx_set_build_information()
592 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
593 # The timestep counter headers do not include config.h
594 add_definitions(-DHAVE_RDTSCP)
595 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
597 include(gmxTestFloatFormat)
598 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
599 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
600 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
602 include(gmxTestLargeFiles)
603 gmx_test_large_files(GMX_LARGEFILES)
605 include(gmxTestSignal)
606 gmx_test_sigusr1(HAVE_SIGUSR1)
608 include(gmxTestInline)
609 gmx_test_inline(INLINE_KEYWORD)
611 include(gmxTestRestrict)
612 gmx_test_restrict(RESTRICT_KEYWORD)
614 include(gmxTestPipes)
615 gmx_test_pipes(HAVE_PIPES)
617 include(gmxTestIsfinite)
618 gmx_test_isfinite(HAVE_ISFINITE)
619 gmx_test__isfinite(HAVE__ISFINITE)
620 gmx_test__finite(HAVE__FINITE)
622 include(gmxTestCXX11)
623 gmx_test_cxx11(GMX_CXX11 GMX_CXX11_FLAGS)
624 if(CXX11_FLAG AND GMX_GPU)
625 #FIXME: add proper solution for progate all but cxx11 flag
626 set(CUDA_PROPAGATE_HOST_FLAGS no)
627 message(WARNING "Please manually add compiler flags to CUDA_NVCC_FLAGS. Automatic propogation temporary not working.")
631 gmx_test_xdr(GMX_SYSTEM_XDR)
632 if(NOT GMX_SYSTEM_XDR)
633 set(GMX_INTERNAL_XDR 1)
634 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
635 endif(NOT GMX_SYSTEM_XDR)
637 # include avx test source, used if the AVX flags are set below
638 include(gmxTestAVXMaskload)
640 # Process nonbonded accelerated kernels settings
642 # Note that for the backward-compatible x86 SIMD architectures, the
643 # GMX_CPU_ACCELERATION determines the maximum level of the instruction
644 # set used (e.g. GMX_CPU_ACCLERATION=SSE4.1 implies
645 # SSE2). Accordingly, there are a set of CMake variables
646 # GMX_<arch>_<feature-set> that are exported to the C code to specify
647 # CPU features that should be used. This means that the logic for
648 # requiring such backward compatibility is all located here.
649 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
650 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
652 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
654 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
655 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
656 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
657 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
659 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
660 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
661 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
662 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
664 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
666 # Only test the include after we have tried to add the correct flag for SSE2 support
667 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
669 if(NOT HAVE_EMMINTRIN_H)
670 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
671 endif(NOT HAVE_EMMINTRIN_H)
673 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
674 # The user should not be able to set this orthogonally to the acceleration
676 if (NOT ACCELERATION_QUIETLY)
677 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
680 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
682 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
683 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
684 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
685 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
686 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
687 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
688 # intrinsics when SSE2 support is enabled, so we try that instead first.
689 if (GMX_NATIVE_WINDOWS)
690 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
691 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
693 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
695 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
697 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
698 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
699 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
700 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
701 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
702 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
703 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
704 # intrinsics when SSE2 support is enabled, so we try that instead.
705 if (GMX_NATIVE_WINDOWS)
706 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
708 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
710 # This must come after we have added the -msse4.1 flag on some platforms.
711 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
713 if(NOT HAVE_SMMINTRIN_H)
714 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
715 endif(NOT HAVE_SMMINTRIN_H)
717 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
718 # The user should not be able to set this orthogonally to the acceleration
719 set(GMX_X86_SSE4_1 1)
721 if (NOT ACCELERATION_QUIETLY)
722 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
725 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_EQUAL "11.1")
726 message(FATAL_ERROR "You are using Intel compiler version 11.1, and that compiler is known to produce incorrect results with SSE4.1 acceleration. You need to use another compiler (e.g. icc 12 or newer) or different acceleration (probably slower simulations).")
728 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
730 # Set the AVX compiler flag for both these choices!
732 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
733 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
734 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
735 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
736 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
737 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance) giving the -DGMX_CPU_ACCELERATION=SSE4.1 to cmake.")
738 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
740 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
741 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
742 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
743 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
744 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
745 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance) giving the -DGMX_CPU_ACCELERATION=SSE4.1 to cmake.")
746 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
748 # Set the FMA4 flags (MSVC doesn't require any)
749 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
750 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
751 if (NOT GNU_FMA_CFLAG)
752 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
753 endif(NOT GNU_FMA_CFLAG)
754 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
755 # No big deal if we do not have xop, so no point yelling warnings about it.
756 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
757 if (NOT GNU_FMA_CXXFLAG)
758 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
759 endif (NOT GNU_FMA_CXXFLAG)
760 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
761 # No big deal if we do not have xop, so no point yelling warnings about it.
764 # Only test the header after we have tried to add the flag for AVX support
765 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
767 if(NOT HAVE_IMMINTRIN_H)
768 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
769 endif(NOT HAVE_IMMINTRIN_H)
771 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
772 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
773 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
774 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
776 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
780 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
781 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
782 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
784 # The user should not be able to set this orthogonally to the acceleration
785 set(GMX_X86_SSE4_1 1)
788 # But just enable one of the choices internally...
789 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
790 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
791 set(GMX_X86_AVX_128_FMA 1)
792 if (NOT ACCELERATION_QUIETLY)
793 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
796 # We don't have the full compiler version string yet (BUILD_C_COMPILER),
797 # so we can't distinguish vanilla and Apple clang, but catering for AMD
798 # hackintoshes is not worth the effort.
799 if (APPLE AND (${CMAKE_C_COMPILER_ID} STREQUAL "Clang" OR
800 ${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang"))
801 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.")
804 if (GMX_USE_CLANG_C_FMA_BUG_WORKAROUND)
805 # we assume that we have an external assembler that supports AVX
806 message(STATUS "Clang ${C_COMPILER_VERSION} detected, enabling FMA bug workaround")
807 set(EXTRA_C_FLAGS "${EXTRA_C_FLAGS} -no-integrated-as")
809 if (GMX_USE_CLANG_CXX_FMA_BUG_WORKAROUND)
810 # we assume that we have an external assembler that supports AVX
811 message(STATUS "Clang ${CXX_COMPILER_VERSION} detected, enabling FMA bug workaround")
812 set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} -no-integrated-as")
816 # If we are not doing AVX_128, it must be AVX_256...
817 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
818 set(GMX_X86_AVX_256 1)
819 if (NOT ACCELERATION_QUIETLY)
820 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
824 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
825 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
826 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
828 elseif(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
830 if (CMAKE_C_COMPILER_ID MATCHES "XL")
831 GMX_TEST_CFLAG(XLC_BLUEGENEQ_CFLAG "-qarch=qp -qtune=qp" ACCELERATION_C_FLAGS)
832 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
833 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c"
834 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
836 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
839 if (CMAKE_CXX_COMPILER_ID MATCHES "XL")
840 GMX_TEST_CXXFLAG(XLC_BLUEGENEQ_CXXFLAG "-qarch=qp -qtune=qp" ACCELERATION_CXX_FLAGS)
841 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
842 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c"
843 COMPILE_DEFINITIONS "${ACCELERATION_CXX_FLAGS}")
845 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
850 message(WARNING "IBM QPX acceleration was selected and could be compiled, but the accelerated kernels are not yet available.")
851 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
853 message(FATAL_ERROR "Cannot compile IBM QPX intrinsics without the XL compiler. If you are compiling for BlueGene/Q, use 'cmake .. -DCMAKE_TOOLCHAIN_FILE=BlueGeneQ-static-XL-C' to set up the tool chain.")
855 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SPARC64_HPC_ACE")
856 set(GMX_CPU_ACCELERATION_SPARC64_HPC_ACE 1)
857 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
858 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX, Sparc64_HPC_ACE")
859 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
860 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
862 # Process QM/MM Settings
863 string(TOUPPER ${GMX_QMMM_PROGRAM} GMX_QMMM_PROGRAM)
864 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
865 set(GMX_QMMM_GAUSSIAN 1)
866 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
867 set(GMX_QMMM_MOPAC 1)
868 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
869 set(GMX_QMMM_GAMESS 1)
870 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
872 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
874 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
875 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
876 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
878 # Process FFT library settings
879 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
882 set(MKL_LIBRARIES_FORMAT_DESCRIPTION "Use full paths to library files, in the right order, and separated by semicolons.")
883 set(MKL_LIBRARIES "" CACHE STRING "List of libraries for linking to MKL. Only used with GMX_FFT_LIBRARY=mkl. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}")
884 set(MKL_INCLUDE_DIR "" CACHE PATH "Path to mkl.h (non-inclusive). Only used with GMX_FFT_LIBRARY=mkl.")
885 mark_as_advanced(FORCE MKL_LIBRARIES)
886 mark_as_advanced(FORCE MKL_INCLUDE_DIR)
887 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
894 if(GMX_BUILD_OWN_FFTW)
895 add_subdirectory(src/contrib/fftw)
897 find_package(FFTW COMPONENTS ${FFTW})
899 if(NOT ${FFTW}_FOUND)
900 MESSAGE(FATAL_ERROR "Cannot find FFTW 3 (with correct precision - libfftw3f for single-precision GROMACS or libfftw3 for double-precision GROMACS). Either choose the right precision, choose another FFT(W) library (-DGMX_FFT_LIBRARY), enable the advanced option to let GROMACS build FFTW 3 for you (-DGMX_BUILD_OWN_FFTW=ON) , or use the really slow GROMACS built-in fftpack library (-DGMX_FFT_LIBRARY=fftpack).")
903 string(TOUPPER "${FFTW}" FFTW)
904 set(PKG_FFT "${${FFTW}_PKG}")
905 include_directories(${${FFTW}_INCLUDE_DIRS})
906 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
909 if ((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND NOT ${FFTW}_HAVE_SIMD)
910 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
913 if((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND ${FFTW}_HAVE_AVX)
914 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
915 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
918 if(NOT "${GMX_FFT_LIBRARY}" STREQUAL "${GMX_FFT_LIBRARY_PREVIOUS_VALUE}")
919 MESSAGE(STATUS "Using external FFT library - FFTW3")
921 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
922 # Intel 11 and up makes life somewhat easy if you just want to use
923 # all their stuff. It's not easy if you only want some of their
925 if (CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_GREATER "11")
926 # The next line takes care of everything for MKL
928 set(FFT_LINKER_FLAGS "/Qmkl=sequential")
930 set(FFT_LINKER_FLAGS "-mkl=sequential")
932 # Some versions of icc require this in order that mkl.h can be
933 # found at compile time.
934 set(EXTRA_C_FLAGS "${EXTRA_C_FLAGS} ${FFT_LINKER_FLAGS}")
936 set(MKL_ERROR_MESSAGE "Make sure you have configured your compiler so that ${FFT_LINKER_FLAGS} will work.")
938 # The user will have to provide the set of magic libraries in
939 # MKL_LIBRARIES, which we cache (non-advanced), so that they
940 # don't have to keep specifying it, and can easily see that
941 # CMake is still using that information.
942 set(MKL_LIBRARIES "${MKL_LIBRARIES}" CACHE STRING "User-specified libraries for linking to MKL")
943 mark_as_advanced(CLEAR MKL_LIBRARIES)
944 include_directories(${MKL_INCLUDE_DIR})
945 mark_as_advanced(CLEAR MKL_INCLUDE_DIR)
946 set(FFT_LIBRARIES "${MKL_LIBRARIES}")
947 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. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}")
948 # Convert the semi-colon separated list to a list of
949 # command-line linker arguments so that code using our
950 # pkgconfig setup can use it.
951 string(REGEX REPLACE ";" " " PKG_FFT_LIBS "${MKL_LIBRARIES}")
954 # Check MKL works. If we were in a non-global scope, we wouldn't
955 # have to play nicely.
956 set(old_CMAKE_REQUIRED_FLAGS "${CMAKE_REQUIRED_FLAGS}")
957 set(CMAKE_REQUIRED_FLAGS "${FFT_LINKER_FLAGS}")
958 set(old_CMAKE_REQUIRED_LIBRARIES "${CMAKE_REQUIRED_LIBRARIES}")
959 set(CMAKE_REQUIRED_LIBRARIES "${FFT_LIBRARIES}")
961 check_function_exists(DftiCreateDescriptor TEST_MKL)
963 set(CMAKE_REQUIRED_FLAGS "${old_CMAKE_REQUIRED_FLAGS}")
964 set(CMAKE_REQUIRED_LIBRARIES "${old_CMAKE_REQUIRED_LIBRARIES}")
967 # Hack to help the user vary MKL settings until they work.
968 # TODO Make this logic more useful.
969 unset(TEST_MKL CACHE)
970 message(FATAL_ERROR "Linking with MKL was requested, but was not successful. ${MKL_ERROR_MESSAGE}")
973 # Set variables to signal that we have MKL available and should use it for FFTs.
977 if(NOT "${GMX_FFT_LIBRARY}" STREQUAL "${GMX_FFT_LIBRARY_PREVIOUS_VALUE}")
978 MESSAGE(STATUS "Using external FFT library - Intel MKL")
980 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
981 set(GMX_FFT_FFTPACK 1)
982 if(NOT "${GMX_FFT_LIBRARY}" STREQUAL "${GMX_FFT_LIBRARY_PREVIOUS_VALUE}")
983 MESSAGE(STATUS "Using internal FFT library - fftpack")
985 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
986 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
987 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
988 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.")
990 # enable threaded fftw3 if we've found it
991 if(FFTW3_THREADS OR FFTW3F_THREADS)
992 add_definitions(-DFFT5D_FFTW_THREADS)
995 include(gmxManageLinearAlgebraLibraries)
997 # Whether GROMACS will really try to compile support for VMD plugins
998 set(GMX_USE_PLUGINS OFF)
1000 if(GMX_LOAD_PLUGINS)
1001 if(CYGWIN OR NOT WIN32)
1002 # Native Windows does not have, nor need dlopen
1003 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1004 include(gmxTestdlopen)
1005 gmx_test_dlopen(HAVE_DLOPEN)
1008 # so, should we use plug-ins?
1009 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1012 "Found the ability to use plug-ins when building shared libaries, "
1013 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1016 if(NOT GMX_VMD_PLUGIN_PATH)
1019 set(GMX_USE_PLUGINS ON)
1020 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1021 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1025 endif(GMX_LOAD_PLUGINS)
1026 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1028 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1029 if(NOT CMAKE_CROSSCOMPILING)
1030 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1032 message(STATUS "Building the man pages is not available when "
1033 "cross-compiling the developer version from git")
1036 #make sure source package contains all man pages
1037 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1038 message(FATAL_ERROR "Man pages are missing from source package.")
1041 mark_as_advanced(GMX_BUILD_MANPAGES)
1043 # Math and thread libraries must often come after all others when linking...
1045 list(APPEND GMX_EXTRA_LIBRARIES m)
1049 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1050 "Path to swindirect.h")
1051 include_directories(${COREWRAP_INCLUDE_DIR})
1052 set_property(CACHE GMX_COOL_QUOTES PROPERTY VALUE OFF)
1055 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1056 # these are set after everything else
1057 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
1058 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
1059 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}")
1060 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
1061 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
1063 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
1064 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
1065 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
1066 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
1067 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}")
1068 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
1069 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
1070 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
1071 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1075 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1076 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1077 unset(OpenMP_C_FLAGS CACHE)
1078 unset(OpenMP_CXX_FLAGS CACHE)
1080 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
1081 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
1083 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1085 ######################################
1086 # Output compiler and CFLAGS used
1087 ######################################
1088 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1089 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1091 get_cuda_compiler_info(CUDA_NVCC_COMPILER_INFO CUDA_NVCC_COMPILER_FLAGS)
1094 ########################################################################
1095 # Specify install locations
1096 ########################################################################
1097 if ( NOT DEFINED GMXLIB )
1100 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1101 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1102 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1103 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1104 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1106 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1108 ########################################################################
1109 # Set up binary and library suffixing
1110 ########################################################################
1111 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
1112 set(GMX_LIBS_SUFFIX ""
1113 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
1114 if (GMX_DEFAULT_SUFFIX)
1115 set(GMX_BINARY_SUFFIX "")
1116 set(GMX_LIBS_SUFFIX "")
1118 set(GMX_BINARY_SUFFIX "_mpi")
1119 set(GMX_LIBS_SUFFIX "_mpi")
1122 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
1123 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
1125 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
1126 if (NOT SUFFIX_QUIETLY)
1127 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
1128 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
1129 endif (NOT SUFFIX_QUIETLY)
1130 else(GMX_DEFAULT_SUFFIX)
1131 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
1132 if (NOT SUFFIX_QUIETLY)
1133 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
1134 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
1135 endif (NOT SUFFIX_QUIETLY)
1136 endif(GMX_DEFAULT_SUFFIX)
1137 if (GMX_BUILD_MDRUN_ONLY)
1138 set(GMX_LIBS_SUFFIX "_mdrun${GMX_LIBS_SUFFIX}")
1140 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
1142 ##################################################################
1143 # Shared library settings
1144 ##################################################################
1145 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1146 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1147 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1148 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1149 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1151 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
1152 set(CMAKE_INSTALL_NAME_DIR "@rpath")
1153 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../lib")
1155 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
1159 #COPYING file: Only necessary for binary distributions.
1160 #Simpler to always install.
1161 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1163 if(GMX_EXTERNAL_BOOST)
1164 include_directories(${Boost_INCLUDE_DIRS})
1166 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
1167 # typeid not supported for minimal internal version
1168 # (would add significant amount of code)
1169 add_definitions(-DBOOST_NO_TYPEID)
1170 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
1171 # (from share/template/)
1172 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${INCL_INSTALL_DIR}/gromacs/external/boost")
1173 if (NOT GMX_BUILD_MDRUN_ONLY)
1174 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
1175 DESTINATION ${INCL_INSTALL_DIR}/gromacs/external/boost
1176 COMPONENT development)
1180 if (GMX_BUILD_FOR_COVERAGE)
1181 # Code heavy with asserts makes conditional coverage close to useless metric,
1182 # as by design most of the false branches are impossible to trigger in
1183 # correctly functioning code. And the benefit of testing those that could
1184 # be triggered by using an API against its specification isn't usually
1186 add_definitions(-DNDEBUG -DBOOST_DISABLE_ASSERTS -DGMX_DISABLE_ASSERTS)
1189 if (NOT GMX_BUILD_MDRUN_ONLY)
1190 add_subdirectory(doxygen)
1191 add_subdirectory(share)
1192 add_subdirectory(scripts)
1194 add_subdirectory(src)
1196 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1197 # Don't bother the user after the first configure pass.
1198 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1199 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1201 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1203 #######################
1205 #######################
1207 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1208 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1210 ###########################
1211 ADD_CUSTOM_TARGET(uninstall
1212 "${CMAKE_COMMAND}" -P
1213 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1214 ###########################
1216 ########################################################################
1218 ########################################################################
1221 mark_as_advanced(BUILD_TESTING)
1224 #"check" target builds and runs all tests
1225 add_custom_target(check COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure)
1226 add_dependencies(check tests)
1227 # TODO: This would be better within tests/CMakeLists.txt
1228 if (NOT GMX_BUILD_MDRUN_ONLY)
1229 #gmxtests target builds all binaries required for running gmxtest
1230 add_custom_target(gmxtests DEPENDS gmx links)
1231 add_dependencies(check gmxtests)
1232 add_subdirectory(tests)
1234 #TODO: Add warning if NOT REGRESSIONTEST_PATH OR NOT GMX_XML that regression/unit tests are not run.