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")
478 set(THREAD_MPI_LIB thread_mpi)
479 # Enable core threading facilities
480 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders")
481 # Enable tMPI C++ support
484 # enable MPI functions
486 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
488 endif(GMX_THREAD_MPI)
489 tmpi_get_source_list(THREAD_MPI_SRC)
492 # now that we have detected the dependencies, do the second configure pass
500 if(WIN32 AND NOT CYGWIN)
501 set(GMX_NATIVE_WINDOWS 1)
504 # only bother with finding git and using version.h if the source is a git repo
505 if(GMX_GIT_VERSION_INFO)
506 if (NOT SOURCE_IS_GIT_REPOSITORY)
508 "Cannot generate git version information from source tree not under git. "
509 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
511 # We need at least git v1.5.3 be able to parse git's date output. If not
512 # found or the version is too small, we can't generate version information.
515 # Find out the git version
516 if(GIT_FOUND AND NOT GIT_VERSION)
517 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
518 OUTPUT_VARIABLE _exec_out
519 OUTPUT_STRIP_TRAILING_WHITESPACE)
520 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
521 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
522 mark_as_advanced(GIT_VERSION)
525 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
527 "No compatible git version found (>= 1.5.3 required). "
528 "Won't be able to generate development version information. "
529 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
533 # Detect boost unless GMX_EXTERNAL_BOOST is explicitly OFF
534 # Used for default if GMX_EXTERNAL_BOOST is not defined (first CMake pass)
535 if(NOT DEFINED GMX_EXTERNAL_BOOST OR GMX_EXTERNAL_BOOST)
536 find_package(Boost 1.44.0)
537 if(Boost_FOUND AND Boost_VERSION VERSION_LESS "104400")
538 set(Boost_FOUND FALSE)
540 # Print the notification only on first run, when determining the default
541 if(NOT DEFINED GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
542 message("Boost >= 1.44 not found. Using minimal internal version. "
543 "This may cause trouble if you plan on compiling/linking other "
544 "software that uses Boost against Gromacs.")
547 option(GMX_EXTERNAL_BOOST "Use external Boost instead of minimal built-in version"
549 if(GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
551 "Boost >= 1.44 not found. "
552 "You can set GMX_EXTERNAL_BOOST=OFF to compile against minimal "
553 "version of Boost included with Gromacs.")
556 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ${LIBXML2_FOUND})
557 mark_as_advanced(GMX_BUILD_UNITTESTS)
558 if (GMX_BUILD_UNITTESTS AND NOT LIBXML2_FOUND)
560 "Cannot build unit tests without libxml2. "
561 "Either set GMX_BUILD_UNITTESTS=OFF or tell CMake how to find libxml2.")
563 set(MEMORYCHECK_SUPPRESSIONS_FILE ${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp)
565 ########################################################################
566 # Generate development version info for cache
567 ########################################################################
568 # set(GEN_VERSION_INFO_INTERNAL "ON")
569 # include(gmxGenerateVersionString)
571 ########################################################################
572 # Our own GROMACS tests
573 ########################################################################
575 add_definitions( -DHAVE_CONFIG_H )
576 include_directories(${CMAKE_SOURCE_DIR}/src)
577 # Required for config.h, maybe should only be set in src/CMakeLists.txt
578 include_directories(${CMAKE_BINARY_DIR}/src)
579 # Required for gmx_header_config_gen.h to be found before installation
580 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
581 # Required for now to make old code compile
582 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
584 include(gmxTestInlineASM)
585 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
587 include(gmxSetBuildInformation)
588 gmx_set_build_information()
589 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
590 # The timestep counter headers do not include config.h
591 add_definitions(-DHAVE_RDTSCP)
592 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
594 include(gmxTestFloatFormat)
595 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
596 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
597 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
599 include(gmxTestLargeFiles)
600 gmx_test_large_files(GMX_LARGEFILES)
602 include(gmxTestSignal)
603 gmx_test_sigusr1(HAVE_SIGUSR1)
605 include(gmxTestInline)
606 gmx_test_inline(INLINE_KEYWORD)
608 include(gmxTestRestrict)
609 gmx_test_restrict(RESTRICT_KEYWORD)
611 include(gmxTestPipes)
612 gmx_test_pipes(HAVE_PIPES)
614 include(gmxTestIsfinite)
615 gmx_test_isfinite(HAVE_ISFINITE)
616 gmx_test__isfinite(HAVE__ISFINITE)
617 gmx_test__finite(HAVE__FINITE)
619 include(gmxTestCXX11)
620 gmx_test_cxx11(GMX_CXX11 GMX_CXX11_FLAGS)
621 if(CXX11_FLAG AND GMX_GPU)
622 #FIXME: add proper solution for progate all but cxx11 flag
623 set(CUDA_PROPAGATE_HOST_FLAGS no)
624 message(WARNING "Please manually add compiler flags to CUDA_NVCC_FLAGS. Automatic propogation temporary not working.")
628 gmx_test_xdr(GMX_SYSTEM_XDR)
629 if(NOT GMX_SYSTEM_XDR)
630 set(GMX_INTERNAL_XDR 1)
631 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
632 endif(NOT GMX_SYSTEM_XDR)
634 # include avx test source, used if the AVX flags are set below
635 include(gmxTestAVXMaskload)
637 # Process nonbonded accelerated kernels settings
639 # Note that for the backward-compatible x86 SIMD architectures, the
640 # GMX_CPU_ACCELERATION determines the maximum level of the instruction
641 # set used (e.g. GMX_CPU_ACCLERATION=SSE4.1 implies
642 # SSE2). Accordingly, there are a set of CMake variables
643 # GMX_<arch>_<feature-set> that are exported to the C code to specify
644 # CPU features that should be used. This means that the logic for
645 # requiring such backward compatibility is all located here.
646 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
647 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
649 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
651 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
652 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
653 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
654 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
656 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
657 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
658 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
659 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
661 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
663 # Only test the include after we have tried to add the correct flag for SSE2 support
664 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
666 if(NOT HAVE_EMMINTRIN_H)
667 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
668 endif(NOT HAVE_EMMINTRIN_H)
670 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
671 # The user should not be able to set this orthogonally to the acceleration
673 if (NOT ACCELERATION_QUIETLY)
674 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
677 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
679 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
680 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
681 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
682 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
683 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
684 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
685 # intrinsics when SSE2 support is enabled, so we try that instead first.
686 if (GMX_NATIVE_WINDOWS)
687 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
688 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
690 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
692 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
694 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
695 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
696 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
697 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
698 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
699 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
700 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
701 # intrinsics when SSE2 support is enabled, so we try that instead.
702 if (GMX_NATIVE_WINDOWS)
703 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
705 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
707 # This must come after we have added the -msse4.1 flag on some platforms.
708 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
710 if(NOT HAVE_SMMINTRIN_H)
711 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
712 endif(NOT HAVE_SMMINTRIN_H)
714 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
715 # The user should not be able to set this orthogonally to the acceleration
716 set(GMX_X86_SSE4_1 1)
718 if (NOT ACCELERATION_QUIETLY)
719 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
722 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_EQUAL "11.1")
723 message(FATAL_ERROR "You are using Intel compiler version 11.1, and that compiler is known to produce incorrect results with SSE4.1 acceleration. You need to use another compiler (e.g. icc 12 or newer) or different acceleration (probably slower simulations).")
725 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
727 # Set the AVX compiler flag for both these choices!
729 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
730 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
731 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
732 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
733 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
734 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance) giving the -DGMX_CPU_ACCELERATION=SSE4.1 to cmake.")
735 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
737 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
738 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
739 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
740 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
741 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
742 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance) giving the -DGMX_CPU_ACCELERATION=SSE4.1 to cmake.")
743 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
745 # Set the FMA4 flags (MSVC doesn't require any)
746 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
747 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
748 if (NOT GNU_FMA_CFLAG)
749 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
750 endif(NOT GNU_FMA_CFLAG)
751 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
752 # No big deal if we do not have xop, so no point yelling warnings about it.
753 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
754 if (NOT GNU_FMA_CXXFLAG)
755 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
756 endif (NOT GNU_FMA_CXXFLAG)
757 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
758 # No big deal if we do not have xop, so no point yelling warnings about it.
761 # Only test the header after we have tried to add the flag for AVX support
762 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
764 if(NOT HAVE_IMMINTRIN_H)
765 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
766 endif(NOT HAVE_IMMINTRIN_H)
768 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
769 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
770 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
771 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
773 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
777 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
778 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
779 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
781 # The user should not be able to set this orthogonally to the acceleration
782 set(GMX_X86_SSE4_1 1)
785 # But just enable one of the choices internally...
786 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
787 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
788 set(GMX_X86_AVX_128_FMA 1)
789 if (NOT ACCELERATION_QUIETLY)
790 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
793 # We don't have the full compiler version string yet (BUILD_C_COMPILER),
794 # so we can't distinguish vanilla and Apple clang, but catering for AMD
795 # hackintoshes is not worth the effort.
796 if (APPLE AND (${CMAKE_C_COMPILER_ID} STREQUAL "Clang" OR
797 ${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang"))
798 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.")
801 if (GMX_USE_CLANG_C_FMA_BUG_WORKAROUND)
802 # we assume that we have an external assembler that supports AVX
803 message(STATUS "Clang ${C_COMPILER_VERSION} detected, enabling FMA bug workaround")
804 set(EXTRA_C_FLAGS "${EXTRA_C_FLAGS} -no-integrated-as")
806 if (GMX_USE_CLANG_CXX_FMA_BUG_WORKAROUND)
807 # we assume that we have an external assembler that supports AVX
808 message(STATUS "Clang ${CXX_COMPILER_VERSION} detected, enabling FMA bug workaround")
809 set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} -no-integrated-as")
813 # If we are not doing AVX_128, it must be AVX_256...
814 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
815 set(GMX_X86_AVX_256 1)
816 if (NOT ACCELERATION_QUIETLY)
817 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
821 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
822 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
823 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
825 elseif(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
827 if (CMAKE_C_COMPILER_ID MATCHES "XL")
828 GMX_TEST_CFLAG(XLC_BLUEGENEQ_CFLAG "-qarch=qp -qtune=qp" ACCELERATION_C_FLAGS)
829 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
830 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c"
831 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
833 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
836 if (CMAKE_CXX_COMPILER_ID MATCHES "XL")
837 GMX_TEST_CXXFLAG(XLC_BLUEGENEQ_CXXFLAG "-qarch=qp -qtune=qp" ACCELERATION_CXX_FLAGS)
838 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
839 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c"
840 COMPILE_DEFINITIONS "${ACCELERATION_CXX_FLAGS}")
842 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
847 message(WARNING "IBM QPX acceleration was selected and could be compiled, but the accelerated kernels are not yet available.")
848 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
850 message(FATAL_ERROR "Cannot compile IBM QPX intrinsics without the XL compiler. If you are compiling for BlueGene/Q, use 'cmake .. -DCMAKE_TOOLCHAIN_FILE=BlueGeneQ-static-XL-C' to set up the tool chain.")
852 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SPARC64_HPC_ACE")
853 set(GMX_CPU_ACCELERATION_SPARC64_HPC_ACE 1)
854 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
855 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX, Sparc64_HPC_ACE")
856 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
857 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
859 # Process QM/MM Settings
860 string(TOUPPER ${GMX_QMMM_PROGRAM} GMX_QMMM_PROGRAM)
861 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
862 set(GMX_QMMM_GAUSSIAN 1)
863 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
864 set(GMX_QMMM_MOPAC 1)
865 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
866 set(GMX_QMMM_GAMESS 1)
867 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
869 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
871 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
872 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
873 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
875 # Process FFT library settings
876 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
879 set(MKL_LIBRARIES_FORMAT_DESCRIPTION "Use full paths to library files, in the right order, and separated by semicolons.")
880 set(MKL_LIBRARIES "" CACHE STRING "List of libraries for linking to MKL. Only used with GMX_FFT_LIBRARY=mkl. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}")
881 set(MKL_INCLUDE_DIR "" CACHE PATH "Path to mkl.h (non-inclusive). Only used with GMX_FFT_LIBRARY=mkl.")
882 mark_as_advanced(FORCE MKL_LIBRARIES)
883 mark_as_advanced(FORCE MKL_INCLUDE_DIR)
884 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
891 if(GMX_BUILD_OWN_FFTW)
892 add_subdirectory(src/contrib/fftw)
894 find_package(FFTW COMPONENTS ${FFTW})
896 if(NOT ${FFTW}_FOUND)
897 MESSAGE(FATAL_ERROR "Cannot find FFTW 3 (with correct precision - libfftw3f for single-precision GROMACS or libfftw3 for double-precision GROMACS). Either choose the right precision, choose another FFT(W) library (-DGMX_FFT_LIBRARY), enable the advanced option to let GROMACS build FFTW 3 for you (-DGMX_BUILD_OWN_FFTW=ON) , or use the really slow GROMACS built-in fftpack library (-DGMX_FFT_LIBRARY=fftpack).")
900 string(TOUPPER "${FFTW}" FFTW)
901 set(PKG_FFT "${${FFTW}_PKG}")
902 include_directories(${${FFTW}_INCLUDE_DIRS})
903 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
906 if ((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND NOT ${FFTW}_HAVE_SIMD)
907 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
910 if((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND ${FFTW}_HAVE_AVX)
911 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
912 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
915 if(NOT "${GMX_FFT_LIBRARY}" STREQUAL "${GMX_FFT_LIBRARY_PREVIOUS_VALUE}")
916 MESSAGE(STATUS "Using external FFT library - FFTW3")
918 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
919 # Intel 11 and up makes life somewhat easy if you just want to use
920 # all their stuff. It's not easy if you only want some of their
922 if (CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_GREATER "11")
923 # The next line takes care of everything for MKL
925 set(FFT_LINKER_FLAGS "/Qmkl=sequential")
927 set(FFT_LINKER_FLAGS "-mkl=sequential")
929 # Some versions of icc require this in order that mkl.h can be
930 # found at compile time.
931 set(EXTRA_C_FLAGS "${EXTRA_C_FLAGS} ${FFT_LINKER_FLAGS}")
933 set(MKL_ERROR_MESSAGE "Make sure you have configured your compiler so that ${FFT_LINKER_FLAGS} will work.")
935 # The user will have to provide the set of magic libraries in
936 # MKL_LIBRARIES, which we cache (non-advanced), so that they
937 # don't have to keep specifying it, and can easily see that
938 # CMake is still using that information.
939 set(MKL_LIBRARIES "${MKL_LIBRARIES}" CACHE STRING "User-specified libraries for linking to MKL")
940 mark_as_advanced(CLEAR MKL_LIBRARIES)
941 include_directories(${MKL_INCLUDE_DIR})
942 mark_as_advanced(CLEAR MKL_INCLUDE_DIR)
943 set(FFT_LIBRARIES "${MKL_LIBRARIES}")
944 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. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}")
945 # Convert the semi-colon separated list to a list of
946 # command-line linker arguments so that code using our
947 # pkgconfig setup can use it.
948 string(REGEX REPLACE ";" " " PKG_FFT_LIBS "${MKL_LIBRARIES}")
951 # Check MKL works. If we were in a non-global scope, we wouldn't
952 # have to play nicely.
953 set(old_CMAKE_REQUIRED_FLAGS "${CMAKE_REQUIRED_FLAGS}")
954 set(CMAKE_REQUIRED_FLAGS "${FFT_LINKER_FLAGS}")
955 set(old_CMAKE_REQUIRED_LIBRARIES "${CMAKE_REQUIRED_LIBRARIES}")
956 set(CMAKE_REQUIRED_LIBRARIES "${FFT_LIBRARIES}")
958 check_function_exists(DftiCreateDescriptor TEST_MKL)
960 set(CMAKE_REQUIRED_FLAGS "${old_CMAKE_REQUIRED_FLAGS}")
961 set(CMAKE_REQUIRED_LIBRARIES "${old_CMAKE_REQUIRED_LIBRARIES}")
964 # Hack to help the user vary MKL settings until they work.
965 # TODO Make this logic more useful.
966 unset(TEST_MKL CACHE)
967 message(FATAL_ERROR "Linking with MKL was requested, but was not successful. ${MKL_ERROR_MESSAGE}")
970 # Set variables to signal that we have MKL available and should use it for FFTs.
974 if(NOT "${GMX_FFT_LIBRARY}" STREQUAL "${GMX_FFT_LIBRARY_PREVIOUS_VALUE}")
975 MESSAGE(STATUS "Using external FFT library - Intel MKL")
977 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
978 set(GMX_FFT_FFTPACK 1)
979 if(NOT "${GMX_FFT_LIBRARY}" STREQUAL "${GMX_FFT_LIBRARY_PREVIOUS_VALUE}")
980 MESSAGE(STATUS "Using internal FFT library - fftpack")
982 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
983 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
984 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
985 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.")
987 # enable threaded fftw3 if we've found it
988 if(FFTW3_THREADS OR FFTW3F_THREADS)
989 add_definitions(-DFFT5D_FFTW_THREADS)
992 include(gmxManageLinearAlgebraLibraries)
994 # Whether GROMACS will really try to compile support for VMD plugins
995 set(GMX_USE_PLUGINS OFF)
998 if(CYGWIN OR NOT WIN32)
999 # Native Windows does not have, nor need dlopen
1000 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1001 include(gmxTestdlopen)
1002 gmx_test_dlopen(HAVE_DLOPEN)
1005 # so, should we use plug-ins?
1006 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1009 "Found the ability to use plug-ins when building shared libaries, "
1010 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1013 if(NOT GMX_VMD_PLUGIN_PATH)
1016 set(GMX_USE_PLUGINS ON)
1017 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1018 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1022 endif(GMX_LOAD_PLUGINS)
1023 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1025 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1026 if(NOT CMAKE_CROSSCOMPILING)
1027 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1029 message(STATUS "Building the man pages is not available when "
1030 "cross-compiling the developer version from git")
1033 #make sure source package contains all man pages
1034 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1035 message(FATAL_ERROR "Man pages are missing from source package.")
1038 mark_as_advanced(GMX_BUILD_MANPAGES)
1040 # Math and thread libraries must often come after all others when linking...
1042 list(APPEND GMX_EXTRA_LIBRARIES m)
1046 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1047 "Path to swindirect.h")
1048 include_directories(${COREWRAP_INCLUDE_DIR})
1049 set_property(CACHE GMX_COOL_QUOTES PROPERTY VALUE OFF)
1052 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1053 # these are set after everything else
1054 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
1055 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
1056 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}")
1057 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
1058 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
1060 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
1061 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
1062 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
1063 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
1064 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}")
1065 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
1066 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
1067 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
1068 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1072 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1073 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1074 unset(OpenMP_C_FLAGS CACHE)
1075 unset(OpenMP_CXX_FLAGS CACHE)
1077 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
1078 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
1080 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1082 ######################################
1083 # Output compiler and CFLAGS used
1084 ######################################
1085 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1086 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1088 get_cuda_compiler_info(CUDA_NVCC_COMPILER_INFO CUDA_NVCC_COMPILER_FLAGS)
1091 ########################################################################
1092 # Specify install locations
1093 ########################################################################
1094 if ( NOT DEFINED GMXLIB )
1097 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1098 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1099 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1100 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1101 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1103 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1105 ########################################################################
1106 # Set up binary and library suffixing
1107 ########################################################################
1108 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
1109 set(GMX_LIBS_SUFFIX ""
1110 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
1111 if (GMX_DEFAULT_SUFFIX)
1112 set(GMX_BINARY_SUFFIX "")
1113 set(GMX_LIBS_SUFFIX "")
1115 set(GMX_BINARY_SUFFIX "_mpi")
1116 set(GMX_LIBS_SUFFIX "_mpi")
1119 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
1120 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
1122 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
1123 if (NOT SUFFIX_QUIETLY)
1124 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
1125 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
1126 endif (NOT SUFFIX_QUIETLY)
1127 else(GMX_DEFAULT_SUFFIX)
1128 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
1129 if (NOT SUFFIX_QUIETLY)
1130 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
1131 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
1132 endif (NOT SUFFIX_QUIETLY)
1133 endif(GMX_DEFAULT_SUFFIX)
1134 if (GMX_BUILD_MDRUN_ONLY)
1135 set(GMX_LIBS_SUFFIX "_mdrun${GMX_LIBS_SUFFIX}")
1137 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
1139 ##################################################################
1140 # Shared library settings
1141 ##################################################################
1142 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1143 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1144 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1145 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1146 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1148 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
1149 set(CMAKE_INSTALL_NAME_DIR "@rpath")
1150 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../lib")
1152 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
1156 #COPYING file: Only necessary for binary distributions.
1157 #Simpler to always install.
1158 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1160 if(GMX_EXTERNAL_BOOST)
1161 include_directories(${Boost_INCLUDE_DIRS})
1163 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
1164 # typeid not supported for minimal internal version
1165 # (would add significant amount of code)
1166 add_definitions(-DBOOST_NO_TYPEID)
1167 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
1168 # (from share/template/)
1169 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${INCL_INSTALL_DIR}/gromacs/external/boost")
1170 if (NOT GMX_BUILD_MDRUN_ONLY)
1171 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
1172 DESTINATION ${INCL_INSTALL_DIR}/gromacs/external/boost
1173 COMPONENT development)
1177 if (GMX_BUILD_FOR_COVERAGE)
1178 # Code heavy with asserts makes conditional coverage close to useless metric,
1179 # as by design most of the false branches are impossible to trigger in
1180 # correctly functioning code. And the benefit of testing those that could
1181 # be triggered by using an API against its specification isn't usually
1183 add_definitions(-DNDEBUG -DBOOST_DISABLE_ASSERTS -DGMX_DISABLE_ASSERTS)
1186 if (NOT GMX_BUILD_MDRUN_ONLY)
1187 add_subdirectory(doxygen)
1188 add_subdirectory(share)
1189 add_subdirectory(scripts)
1191 add_subdirectory(src)
1193 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1194 # Don't bother the user after the first configure pass.
1195 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1196 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1198 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1200 #######################
1202 #######################
1204 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1205 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1207 ###########################
1208 ADD_CUSTOM_TARGET(uninstall
1209 "${CMAKE_COMMAND}" -P
1210 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1211 ###########################
1213 ########################################################################
1215 ########################################################################
1218 mark_as_advanced(BUILD_TESTING)
1221 #"check" target builds and runs all tests
1222 add_custom_target(check COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure)
1223 add_dependencies(check tests)
1224 # TODO: This would be better within tests/CMakeLists.txt
1225 if (NOT GMX_BUILD_MDRUN_ONLY)
1226 #gmxtests target builds all binaries required for running gmxtest
1227 add_custom_target(gmxtests DEPENDS gmx links)
1228 add_dependencies(check gmxtests)
1229 add_subdirectory(tests)
1231 #TODO: Add warning if NOT REGRESSIONTEST_PATH OR NOT GMX_XML that regression/unit tests are not run.