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 # override bugs on OS X where Cmake picks gcc (GNU) for C instead of system default cc (Clang).
7 set(CMAKE_C_COMPILER_INIT "cc")
12 mark_as_advanced(DART_ROOT)
14 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
15 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
16 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
18 # PROJECT_VERSION should have the following structure:
19 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
21 # The "-dev" suffix is important to keep because it makes possible to distinguish
22 # between a build from official release and a build from git release branch on a
23 # machine with no git.
25 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
26 set(PROJECT_VERSION "5.0-dev")
27 set(CUSTOM_VERSION_STRING ""
28 CACHE STRING "Custom version string (if empty, use hard-coded default)")
29 mark_as_advanced(CUSTOM_VERSION_STRING)
30 if (CUSTOM_VERSION_STRING)
31 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
32 endif (CUSTOM_VERSION_STRING)
34 # It is a bit irritating, but this has to be set separately for now!
35 SET(CPACK_PACKAGE_VERSION_MAJOR "5")
36 SET(CPACK_PACKAGE_VERSION_MINOR "0")
37 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
39 # The numerical gromacs version. It is 40600 for 4.6.0.
40 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
42 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
43 if(CPACK_PACKAGE_VERSION_PATCH)
45 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
48 # The API version tracks the numerical Gromacs version (for now).
49 # It is potentially different from the Gromacs version in the future, if
50 # the programs/libraries diverge from the presumably more stable API.
51 # The #define GMX_API_VERSION in version.h is set to this value to
52 # provide backward compatibility of software written against the Gromacs API.
53 set(API_VERSION ${NUM_VERSION})
55 # Cmake modules/macros are in a subdirectory to keep this file cleaner
56 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
58 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
59 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
62 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
63 mark_as_advanced(GMX_INSTALL_PREFIX)
65 include(gmxBuildTypeReference)
67 if(NOT CMAKE_BUILD_TYPE)
68 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
69 endif(NOT CMAKE_BUILD_TYPE)
74 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
75 set(CPACK_PACKAGE_VENDOR "gromacs.org")
76 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
77 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
78 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
79 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
80 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
81 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
82 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
83 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
84 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
86 #must come after all cpack settings!
89 set(SOURCE_IS_GIT_REPOSITORY OFF)
90 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
91 set(SOURCE_IS_GIT_REPOSITORY ON)
94 ########################################################################
95 # Check and warn if cache generated on a different host is being reused
96 ########################################################################
98 execute_process(COMMAND hostname
99 OUTPUT_VARIABLE TMP_HOSTNAME
100 OUTPUT_STRIP_TRAILING_WHITESPACE)
101 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
103 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
104 is being reused! This could lead to inconsitencies; therefore, it is
105 recommended to regenerate the cache!")
107 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
108 "Hostname of the machine where the cache was generated.")
111 ########################################################################
112 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
113 # Fix stupid flags on Windows
114 ########################################################################
115 SET(SHARED_LIBS_DEFAULT ON)
116 IF( WIN32 AND NOT CYGWIN)
117 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
118 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
119 SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows
120 # This makes windows.h not declare min/max as macros that would break
121 # C++ code using std::min/std::max.
122 add_definitions(-DNOMINMAX)
124 IF (GMX_PREFER_STATIC_LIBS)
125 #Only setting Debug and Release flags. Others configurations current not used.
126 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
127 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
128 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
129 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
130 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
131 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
132 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
133 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
136 #Workaround for cmake bug 13174. Replace deprecated options.
137 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
138 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
139 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
141 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
142 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
143 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
144 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
146 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
147 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
152 ########################################################################
153 # User input options #
154 ########################################################################
155 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
156 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
157 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
158 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
159 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
160 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
161 mark_as_advanced(GMX_POWERPC_INVSQRT)
162 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
163 mark_as_advanced(GMX_FAHCORE)
165 # decide on GPU settings based on user-settings and GPU/CUDA detection
166 include(gmxManageGPU)
168 # TODO: move OpenMM to contrib
169 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
170 mark_as_advanced(GMX_OPENMM)
172 include(gmxDetectAcceleration)
173 if(NOT DEFINED GMX_CPU_ACCELERATION)
174 if(CMAKE_CROSSCOMPILING)
175 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
176 else(CMAKE_CROSSCOMPILING)
177 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
178 endif(CMAKE_CROSSCOMPILING)
179 endif(NOT DEFINED GMX_CPU_ACCELERATION)
181 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
182 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene")
184 set(GMX_FFT_LIBRARY "fftw3"
185 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
186 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)
187 mark_as_advanced(GMX_BUILD_OWN_FFTW)
188 option(GMX_DISABLE_FFTW_MEASURE
189 "Do not optimize FFTW setups (not needed with SSE)" OFF)
190 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
191 set(GMX_QMMM_PROGRAM "none"
192 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
193 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
194 mark_as_advanced(GMX_BROKEN_CALLOC)
195 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
196 mark_as_advanced(GMX_MPI_IN_PLACE)
197 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
198 mark_as_advanced(GMX_LOAD_PLUGINS)
200 option(GMX_GPU "Enable GPU acceleration" ON)
201 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
203 option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY})
204 mark_as_advanced(GMX_GIT_VERSION_INFO)
206 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
208 option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON)
212 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static archives (not available on non-*nix platforms and it will only work if static versions of external dependencies are available and found)!" OFF)
213 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
216 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
217 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
219 ######################################################################
221 # These need to be done early (before further tests).
222 #####################################################################
224 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
225 # are used with permission from CMake v2.8.9 so that GROMACS can detect
226 # invalid options with the Intel Compilers.
227 # These files should be removed from the source tree when a CMake version that
228 # includes the features in question becomes required for building GROMACS.
229 include(CheckCCompilerFlag)
230 include(CheckCXXCompilerFlag)
232 # OpenMP check must come before other CFLAGS!
236 # CMake on Windows doesn't support linker flags passed to target_link_libraries
237 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
238 if(NOT (WIN32 AND NOT CYGWIN))
239 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP AND NOT APPLE)
240 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
241 set(OpenMP_SHARED_LINKER_FLAGS "")
243 # Only set a linker flag if the user didn't set them manually
244 if(NOT DEFINED OpenMP_LINKER_FLAGS)
245 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
247 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
248 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
254 "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.")
255 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
263 include(gmxGetCompilerInfo)
264 get_compiler_version()
266 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
267 # Detect here whether applying a workaround is needed and will apply it later
268 # on the affected files.
269 include(gmxGCC44O3BugWorkaround)
270 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
272 # clang 3.0 is buggy for some unknown reason detected during adding
273 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
274 # that is, we should replace these tests with a compiler feature test,
275 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
277 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
278 # the compiler version for us. So we need a manual check for clang 3.0.
279 include(gmxDetectClang30)
280 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
281 if(COMPILER_IS_CLANG_3_0)
282 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
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 ########################################################################
290 # Set up binary and library suffixing
291 ########################################################################
292 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
293 set(GMX_LIBS_SUFFIX ""
294 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
295 if (GMX_DEFAULT_SUFFIX)
296 set(GMX_BINARY_SUFFIX "")
297 set(GMX_LIBS_SUFFIX "")
299 set(GMX_BINARY_SUFFIX "_mpi")
300 set(GMX_LIBS_SUFFIX "_mpi")
303 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
304 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
307 set (GMX_BINARY_SUFFIX "-openmm")
308 set (GMX_LIBS_SUFFIX "_openmm")
310 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
311 if (NOT SUFFIX_QUIETLY)
312 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
313 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
314 endif (NOT SUFFIX_QUIETLY)
315 else(GMX_DEFAULT_SUFFIX)
316 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
317 if (NOT SUFFIX_QUIETLY)
318 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
319 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
320 endif (NOT SUFFIX_QUIETLY)
321 endif(GMX_DEFAULT_SUFFIX)
322 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
326 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
328 if(GMX_SOFTWARE_INVSQRT)
329 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
330 endif(GMX_SOFTWARE_INVSQRT)
331 if(GMX_POWERPC_INVSQRT)
332 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
333 endif(GMX_POWERPC_INVSQRT)
335 ########################################################################
336 #Process MPI settings
337 ########################################################################
338 include(gmxManageMPI)
340 #######################################################################
341 # Check for options incompatible with OpenMM build #
342 #######################################################################
344 # we'll use the built-in fft to avoid unnecessary dependencies
345 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
346 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
347 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
348 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
349 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
352 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
355 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
356 set(GMX_THREAD_MPI OFF CACHE BOOL
357 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
358 endif(GMX_THREAD_MPI)
360 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
361 set(GMX_OPENMP OFF CACHE BOOL
362 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
364 if(GMX_SOFTWARE_INVSQRT)
365 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
366 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
367 endif(GMX_SOFTWARE_INVSQRT)
368 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
369 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
370 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
371 set(GMX_CPU_ACCELERATION "None" CACHE STRING
372 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
375 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
378 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
380 # mark as advanced the unused variables
381 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
382 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
384 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
385 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
389 ########################################################################
390 # Basic system tests (standard libraries, headers, functions, types) #
391 ########################################################################
392 include(CheckIncludeFiles)
393 include(CheckIncludeFileCXX)
394 check_include_files(unistd.h HAVE_UNISTD_H)
395 check_include_files(pwd.h HAVE_PWD_H)
396 check_include_files(pthread.h HAVE_PTHREAD_H)
397 check_include_files(dirent.h HAVE_DIRENT_H)
398 check_include_files(sys/time.h HAVE_SYS_TIME_H)
399 check_include_files(io.h HAVE_IO_H)
400 check_include_files(sched.h HAVE_SCHED_H)
402 check_include_files(regex.h HAVE_POSIX_REGEX)
403 check_include_file_cxx(regex HAVE_CXX11_REGEX)
404 # TODO: It could be nice to inform the user if no regex support is found,
405 # as selections won't be fully functional.
407 include(CheckFunctionExists)
408 check_function_exists(strdup HAVE_STRDUP)
409 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
410 check_function_exists(memalign HAVE_MEMALIGN)
411 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
412 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
413 check_function_exists(fsync HAVE_FSYNC)
414 check_function_exists(_fileno HAVE__FILENO)
415 check_function_exists(fileno HAVE_FILENO)
416 check_function_exists(_commit HAVE__COMMIT)
417 check_function_exists(sigaction HAVE_SIGACTION)
418 check_function_exists(sysconf HAVE_SYSCONF)
419 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
420 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
421 check_function_exists(rsqrt HAVE_RSQRT)
422 check_function_exists(rsqrtf HAVE_RSQRTF)
423 check_function_exists(sqrtf HAVE_SQRTF)
425 include(CheckLibraryExists)
426 check_library_exists(m sqrt "" HAVE_LIBM)
427 check_library_exists(m cbrt "" HAVE_CBRT)
430 include(CheckTypeSize)
432 check_type_size("int" SIZEOF_INT)
433 check_type_size("long int" SIZEOF_LONG_INT)
434 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
435 check_type_size("off_t" SIZEOF_OFF_T)
436 check_type_size("void *" SIZEOF_VOIDP)
438 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
440 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
441 set(GMX_64_BIT FALSE)
442 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
444 include(TestBigEndian)
445 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
450 ########################################################################
451 # Find external packages #
452 ########################################################################
454 if(GMX_PREFER_STATIC_LIBS)
455 # On Linux .a is the static library suffix, on Mac OS X .lib can also
456 # be used, so we'll add both to the preference list.
457 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
458 if(SHARED_LIBS_DEFAULT)
459 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
460 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
461 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
462 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
463 set(SHARED_LIBS_DEFAULT OFF)
468 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
470 option(GMX_XML "Use libxml2 to parse xml files" ON)
472 find_package(LibXml2)
475 include_directories(${LIBXML2_INCLUDE_DIR})
476 set(PKG_XML libxml-2.0)
477 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
481 option(GMX_GSL "Add support for gsl" OFF)
486 include_directories(${GSL_INCLUDE_DIR})
492 option(GMX_X11 "Use X window system" OFF)
495 # X11 includes/libraries are only set in the ngmx subdirectory!
502 set(THREAD_MPI_LIB thread_mpi)
504 tmpi_get_source_list(THREAD_MPI_SRC CXX)
505 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
508 tmpi_get_source_list(THREAD_MPI_SRC CXX NOMPI)
509 endif(GMX_THREAD_MPI)
512 set(CUDA_BUILD_EMULATION OFF)
513 find_package(CUDA 3.1 REQUIRED)
514 add_definitions(-DGMX_OPENMM)
515 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
516 set(CUDA_VERBOSE_BUILD ON)
522 # now that we have detected the dependencies, do the second configure pass
527 find_library(ACCELERATE_FRAMEWORK Accelerate)
528 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
535 if(WIN32 AND NOT CYGWIN)
536 set(GMX_NATIVE_WINDOWS 1)
539 # only bother with finding git and using version.h if the source is a git repo
540 if(GMX_GIT_VERSION_INFO)
541 if (NOT SOURCE_IS_GIT_REPOSITORY)
543 "Cannot generate git version information from source tree not under git. "
544 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
546 # We need at least git v1.5.3 be able to parse git's date output. If not
547 # found or the version is too small, we can't generate version information.
550 # Find out the git version
551 if(GIT_FOUND AND NOT GIT_VERSION)
552 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
553 OUTPUT_VARIABLE _exec_out
554 OUTPUT_STRIP_TRAILING_WHITESPACE)
555 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
556 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
557 mark_as_advanced(GIT_VERSION)
560 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
562 "No compatible git version found (>= 1.5.3 required). "
563 "Won't be able to generate development version information. "
564 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
568 option(GMX_INTERNAL_BOOST "Use minimal internal version of boost" OFF)
569 if ( NOT GMX_INTERNAL_BOOST )
570 find_package( Boost 1.44.0 )
571 else ( NOT GMX_INTERNAL_BOOST )
572 set (Boost_FOUND FALSE)
573 endif( NOT GMX_INTERNAL_BOOST )
575 if(Boost_FOUND AND NOT Boost_VERSION VERSION_LESS "104400" )
576 include_directories(${Boost_INCLUDE_DIRS})
578 if(NOT BOOST_QUIETLY)
579 message("Boost >= 1.44 not found. Using minimal internal version. Not recommended if GROMACS is used as library!")
581 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
582 add_definitions( -DBOOST_NO_TYPEID ) #TYPEID not supported for minimal internal version (would add significant more code)
583 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
584 # (from share/template/)
585 # TODO: Reorder stuff such that INCL_INSTALL_DIR could be used here
586 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${GMX_INSTALL_PREFIX}include/gromacs/external/boost")
587 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
588 DESTINATION ${GMX_INSTALL_PREFIX}include/gromacs/external/boost
589 COMPONENT development)
591 set(BOOST_QUIETLY TRUE CACHE INTERNAL "")
594 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ON)
596 set(GMX_BUILD_UNITTESTS OFF)
597 endif (LIBXML2_FOUND)
598 mark_as_advanced(GMX_BUILD_UNITTESTS)
599 set(MEMORYCHECK_SUPPRESSIONS_FILE ${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp)
601 ########################################################################
602 # Generate development version info for cache
603 ########################################################################
604 # set(GEN_VERSION_INFO_INTERNAL "ON")
605 # include(gmxGenerateVersionString)
607 ########################################################################
608 # Our own GROMACS tests
609 ########################################################################
611 add_definitions( -DHAVE_CONFIG_H )
612 include_directories(${CMAKE_SOURCE_DIR}/src)
613 # Required for config.h, maybe should only be set in src/CMakeLists.txt
614 include_directories(${CMAKE_BINARY_DIR}/src)
615 # Required for gmx_header_config_gen.h to be found before installation
616 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
617 # Required for now to make old code compile
618 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
620 include(gmxTestInlineASM)
621 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
623 include(gmxSetBuildInformation)
624 gmx_set_build_information()
625 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
626 # The timestep counter headers do not include config.h
627 add_definitions(-DHAVE_RDTSCP)
628 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
630 include(gmxTestFloatFormat)
631 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
632 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
633 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
635 include(gmxTestLargeFiles)
636 gmx_test_large_files(GMX_LARGEFILES)
638 include(gmxTestSignal)
639 gmx_test_sigusr1(HAVE_SIGUSR1)
641 include(gmxTestInline)
642 gmx_test_inline(INLINE_KEYWORD)
644 include(gmxTestRestrict)
645 gmx_test_restrict(RESTRICT_KEYWORD)
647 include(gmxTestPipes)
648 gmx_test_pipes(HAVE_PIPES)
650 include(gmxTestIsfinite)
651 gmx_test_isfinite(HAVE_ISFINITE)
652 gmx_test__isfinite(HAVE__ISFINITE)
653 gmx_test__finite(HAVE__FINITE)
655 include(gmxTestCXX11)
656 gmx_test_cxx11(GMX_CXX11 CXX11_FLAG)
657 set(GROMACS_CXX_FLAGS "${CXX11_FLAG} ${GROMACS_CXX_FLAGS}")
658 if(CXX11_FLAG AND GMX_GPU)
659 #FIXME: add proper solution for progate all but cxx11 flag
660 set(CUDA_PROPAGATE_HOST_FLAGS no)
661 message(WARNING "Please manually add compiler flags to CUDA_NVCC_FLAGS. Automatic propogation temporary not working.")
665 gmx_test_xdr(GMX_SYSTEM_XDR)
666 if(NOT GMX_SYSTEM_XDR)
667 set(GMX_INTERNAL_XDR 1)
668 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
669 endif(NOT GMX_SYSTEM_XDR)
671 # Process nonbonded accelerated kernels settings
672 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
673 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
675 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
677 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
678 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
679 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
680 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
682 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
683 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
684 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
685 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
687 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
689 # Only test the include after we have tried to add the correct flag for SSE2 support
690 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
692 if(NOT HAVE_EMMINTRIN_H)
693 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
694 endif(NOT HAVE_EMMINTRIN_H)
696 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
697 # The user should not be able to set this orthogonally to the acceleration
699 if (NOT ACCELERATION_QUIETLY)
700 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
703 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
705 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
706 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
707 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
708 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
709 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
710 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
711 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
712 # intrinsics when SSE2 support is enabled, so we try that instead.
713 if (GMX_NATIVE_WINDOWS)
714 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
716 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
718 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
719 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
720 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
721 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
722 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
723 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
724 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
725 # intrinsics when SSE2 support is enabled, so we try that instead.
726 if (GMX_NATIVE_WINDOWS)
727 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
729 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
731 # This must come after we have added the -msse4.1 flag on some platforms.
732 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
734 if(NOT HAVE_SMMINTRIN_H)
735 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
736 endif(NOT HAVE_SMMINTRIN_H)
738 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
739 # The user should not be able to set this orthogonally to the acceleration
740 set(GMX_X86_SSE4_1 1)
742 if (NOT ACCELERATION_QUIETLY)
743 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
746 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
748 # Set the AVX compiler flag for both these choices!
750 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
751 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
752 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
753 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
754 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
755 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
756 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
758 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
759 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
760 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
761 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
762 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
763 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
764 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
766 # Set the FMA4 flags (MSVC doesn't require any)
767 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
768 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" GROMACS_C_FLAGS)
769 if (NOT GNU_FMA_CFLAG)
770 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
771 endif(NOT GNU_FMA_CFLAG)
772 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" GROMACS_C_FLAGS)
773 # No big deal if we do not have xop, so no point yelling warnings about it.
774 if (CMAKE_CXX_COMPILER_LOADED)
775 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" GROMACS_CXX_FLAGS)
776 if (NOT GNU_FMA_CXXFLAG)
777 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
778 endif (NOT GNU_FMA_CXXFLAG)
779 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" GROMACS_CXX_FLAGS)
780 # No big deal if we do not have xop, so no point yelling warnings about it.
784 # Only test the header after we have tried to add the flag for AVX support
785 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
787 if(NOT HAVE_IMMINTRIN_H)
788 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
789 endif(NOT HAVE_IMMINTRIN_H)
791 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
792 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
793 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
794 COMPILE_DEFINITIONS "${GROMACS_C_FLAGS}")
796 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
800 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
801 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
802 check_include_file(intrin.h HAVE_INTRIN_H ${GROMACS_C_FLAGS})
804 # The user should not be able to set this orthogonally to the acceleration
805 set(GMX_X86_SSE4_1 1)
808 # But just enable one of the choices internally...
809 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
810 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
811 set(GMX_X86_AVX_128_FMA 1)
812 if (NOT ACCELERATION_QUIETLY)
813 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
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 elseif(${GMX_CPU_ACCELERATION} STREQUAL "BLUEGENE")
825 # GMX_CPU_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
826 if (NOT ACCELERATION_QUIETLY)
827 message(STATUS "Configuring for BlueGene")
830 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
831 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
832 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
833 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
834 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
835 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
836 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
837 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
838 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
839 # Access to /etc/passwd is not available on the back end of BlueGene,
840 # despite being detected by CMake. This can cause linker warnings
841 # about harmless things in src/gmxlib/string2.h.
843 # The automatic testing for endianness does not work for the BlueGene cross-compiler
844 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
845 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
846 elseif(${GMX_CPU_ACCELERATION} STREQUAL "POWER6")
848 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
849 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
850 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
851 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene")
852 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
853 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
855 # Process QM/MM Settings
856 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
857 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
858 set(GMX_QMMM_GAUSSIAN 1)
859 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
860 set(GMX_QMMM_MOPAC 1)
861 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
862 set(GMX_QMMM_GAMESS 1)
863 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
865 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
867 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
868 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
869 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
871 # Process FFT library settings - if not OpenMM build
872 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
875 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
882 if(GMX_BUILD_OWN_FFTW)
883 add_subdirectory(src/contrib/fftw)
885 find_package(FFTW COMPONENTS ${FFTW})
888 string(TOUPPER "${FFTW}" FFTW)
889 set(PKG_FFT "${${FFTW}_PKG}")
890 include_directories(${${FFTW}_INCLUDE_DIRS})
891 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
892 if(NOT ${FFTW}_FOUND)
893 MESSAGE(FATAL_ERROR "Cannot find FFTW 3 (with correct precision - libfftw3f for single-precision GROMACS or libfftw3 for double-precision GROMACS). Either choose the right precision, choose another FFT(W) library, enable the advanced option to let GROMACS build FFTW 3 for you, or use the really slow GROMACS built-in fftpack library.")
898 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
899 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
902 if(NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND ${FFTW}_HAVE_AVX)
903 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
904 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
907 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
908 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
909 find_package(MKL REQUIRED)
910 include_directories(${MKL_INCLUDE_DIR})
911 set(FFT_LIBRARIES ${MKL_LIBRARIES})
912 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
917 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
918 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
919 # set(GMX_FFT_ACML 1)
920 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
921 MESSAGE(STATUS "Using internal FFT library - fftpack")
922 set(GMX_FFT_FFTPACK 1)
923 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
924 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
925 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
927 # enable threaded fftw3 if we've found it
928 if(FFTW3_THREADS OR FFTW3F_THREADS)
929 add_definitions(-DFFT5D_FFTW_THREADS)
932 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
933 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
934 # MKL has BLAS/LAPACK routines
935 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
936 if(GMX_EXTERNAL_BLAS)
938 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
940 set(BLAS_FIND_QUIETLY ON)
943 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
945 MESSAGE(STATUS "Using internal BLAS library")
946 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
949 endif(GMX_EXTERNAL_BLAS)
950 if(GMX_EXTERNAL_LAPACK)
952 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
953 else(GMX_LAPACK_USER)
954 set(LAPACK_FIND_QUIETLY ON)
957 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
959 MESSAGE(STATUS "Using internal LAPACK library")
960 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
962 endif(GMX_LAPACK_USER)
963 endif(GMX_EXTERNAL_LAPACK)
965 mark_as_advanced(GMX_EXTERNAL_LAPACK)
966 mark_as_advanced(GMX_EXTERNAL_BLAS)
968 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
971 if(CYGWIN OR NOT WIN32)
972 # Native Windows does not have, nor need dlopen
973 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
974 include(gmxTestdlopen)
975 gmx_test_dlopen(HAVE_DLOPEN)
978 # so, should we use plug-ins?
979 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
982 "Found the ability to use plug-ins when building shared libaries, "
983 "so will compile to use plug-ins (e.g. to read VMD-supported file "
986 if(NOT GMX_VMD_PLUGIN_PATH)
989 set(GMX_USE_PLUGINS ON)
990 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
991 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
995 endif(GMX_LOAD_PLUGINS)
996 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
998 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
999 if(NOT CMAKE_CROSSCOMPILING)
1000 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1002 message(STATUS "Building the man pages is not available when "
1003 "cross-compiling the developer version from git")
1006 #make sure source package contains all man pages
1007 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1008 message(FATAL_ERROR "Man pages are missing from source package.")
1011 mark_as_advanced(GMX_BUILD_MANPAGES)
1013 # Math and thread libraries must often come after all others when linking...
1015 list(APPEND GMX_EXTRA_LIBRARIES m)
1019 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1020 "Path to swindirect.h")
1021 include_directories(${COREWRAP_INCLUDE_DIR})
1024 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1025 # these are set after everything else
1026 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1027 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1029 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1030 "Flags used by the compiler during all build types" FORCE)
1031 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1032 "Flags used by the compiler during all build types" FORCE)
1033 set(CMAKE_EXE_LINKER_FLAGS
1034 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1035 CACHE STRING "Linker flags for creating executables" FORCE)
1036 set(CMAKE_SHARED_LINKER_FLAGS
1037 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1038 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1039 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1042 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1043 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1044 unset(OpenMP_C_FLAGS CACHE)
1045 unset(OpenMP_CXX_FLAGS CACHE)
1047 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
1048 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
1051 ######################################
1052 # Output compiler and CFLAGS used
1053 ######################################
1054 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1055 if (CMAKE_CXX_COMPILER_LOADED)
1056 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1059 ########################################################################
1060 # Specify install locations and which subdirectories to process #
1061 ########################################################################
1062 if ( NOT DEFINED GMXLIB )
1065 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1066 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1067 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1068 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1069 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1071 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1073 ##################################################################
1074 # Shared library settings
1075 ##################################################################
1076 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1077 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1078 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1079 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1080 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1082 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
1083 set(CMAKE_INSTALL_NAME_DIR "@rpath")
1084 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../lib")
1086 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
1090 #COPYING file: Only necessary for binary distributions.
1091 #Simpler to always install.
1092 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1094 add_subdirectory(doxygen)
1095 add_subdirectory(share)
1096 add_subdirectory(src)
1097 add_subdirectory(scripts)
1099 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1100 # Don't bother the user after the first configure pass.
1101 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1102 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1103 unset(CUDA_NOTFOUND_AUTO)
1104 unset(CUDA_NOTFOUND_MESSAGE)
1106 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1108 #######################
1110 #######################
1112 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1113 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1115 ###########################
1116 ADD_CUSTOM_TARGET(uninstall
1117 "${CMAKE_COMMAND}" -P
1118 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1119 ###########################
1121 ########################################################################
1123 ########################################################################
1126 mark_as_advanced(BUILD_TESTING)
1129 add_subdirectory(tests)