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 # Allows CPack to act differently for normal tools and mdrun (e.g. because of MPI)
6 set(CPACK_COMPONENT_GROUP_TOOLS_DESCRIPTION "All GROMACS executable tools")
7 set(CPACK_COMPONENT_GROUP_MDRUN_DESCRIPTION "GROMACS executable for running simulations")
9 # override bugs on OS X where Cmake picks gcc (GNU) for C instead of system default cc (Clang).
11 set(CMAKE_C_COMPILER_INIT "cc")
16 mark_as_advanced(DART_ROOT)
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 "4.6-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 ${CUSTOM_VERSION_STRING})
32 endif (CUSTOM_VERSION_STRING)
34 # It is a bit irritating, but this has to be set separately for now!
35 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
36 SET(CPACK_PACKAGE_VERSION_MINOR "6")
37 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
39 # The numerical gromacs version. It is 40600 for 4.6.0.
40 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
42 "${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 include(gmxBuildTypeReference)
64 if(NOT CMAKE_BUILD_TYPE)
65 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
66 endif(NOT CMAKE_BUILD_TYPE)
70 set(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.")
71 mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH)
73 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
74 set(CPACK_PACKAGE_VENDOR "gromacs.org")
75 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
76 if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
77 set(CPACK_SET_DESTDIR "ON")
79 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
80 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
81 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
82 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
83 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git$;\\\\.gitignore$")
84 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
85 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
86 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
88 #must come after all cpack settings!
91 ########################################################################
92 # Check and warn if cache generated on a different host is being reused
93 ########################################################################
95 execute_process(COMMAND hostname
96 OUTPUT_VARIABLE TMP_HOSTNAME
97 OUTPUT_STRIP_TRAILING_WHITESPACE)
98 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
100 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
101 is being reused! This could lead to inconsitencies; therefore, it is
102 recommended to regenerate the cache!")
104 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
105 "Hostname of the machine where the cache was generated.")
108 ########################################################################
109 # User input options - enable C++ - before any CXX flags are changed #
110 ########################################################################
112 # decide on GPU settings based on user-settings and GPU/CUDA detection
113 include(gmxManageGPU)
115 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
116 option(GMX_FORCE_CXX "Enable C++ compilation even if not necessary" OFF)
117 mark_as_advanced(GMX_FORCE_CXX)
119 if(GMX_GPU OR GMX_OPENMM OR GMX_FORCE_CXX)
122 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
124 ########################################################################
125 # Fix stupid flags on Windows
126 ########################################################################
127 SET(SHARED_LIBS_DEFAULT ON)
128 IF( WIN32 AND NOT CYGWIN)
129 if (NOT BUILD_SHARED_LIBS)
130 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
131 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
132 SET(SHARED_LIBS_DEFAULT OFF)
134 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
137 IF (GMX_PREFER_STATIC_LIBS)
138 #Only setting Debug and Release flags. Others configurations current not used.
139 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
140 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
141 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
142 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
143 if(CMAKE_CXX_COMPILER_LOADED)
144 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
145 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
146 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
147 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
151 #Workaround for cmake bug 13174. Replace deprecated options.
152 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
153 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
154 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
156 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" AND CMAKE_CXX_COMPILER_LOADED)
157 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
158 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
159 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
161 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
162 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
167 ########################################################################
168 # User input options #
169 ########################################################################
170 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
171 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
172 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
173 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
174 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
175 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
176 mark_as_advanced(GMX_POWERPC_INVSQRT)
177 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
178 mark_as_advanced(GMX_FAHCORE)
180 include(gmxDetectAcceleration)
181 if(NOT DEFINED GMX_CPU_ACCELERATION)
182 if(CMAKE_CROSSCOMPILING)
183 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
184 else(CMAKE_CROSSCOMPILING)
185 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
186 endif(CMAKE_CROSSCOMPILING)
187 endif(NOT DEFINED GMX_CPU_ACCELERATION)
189 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
190 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
192 set(GMX_FFT_LIBRARY "fftw3"
193 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
194 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)
195 mark_as_advanced(GMX_BUILD_OWN_FFTW)
196 option(GMX_DISABLE_FFTW_MEASURE
197 "Do not optimize FFTW setups (not needed with SSE)" OFF)
198 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
199 set(GMX_QMMM_PROGRAM "none"
200 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
201 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
202 mark_as_advanced(GMX_BROKEN_CALLOC)
203 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
204 mark_as_advanced(GMX_MPI_IN_PLACE)
205 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
206 mark_as_advanced(GMX_LOAD_PLUGINS)
208 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
210 option(USE_VERSION_H "Generate development version string/information" ON)
211 mark_as_advanced(USE_VERSION_H)
213 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)
216 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)
217 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
220 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
221 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
223 ######################################################################
225 # These need to be done early (before further tests).
226 #####################################################################
228 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
229 # are used with permission from CMake v2.8.9 so that GROMACS can detect
230 # invalid options with the Intel Compilers.
231 # These files should be removed from the source tree when a CMake version that
232 # includes the features in question becomes required for building GROMACS.
233 include(CheckCCompilerFlag)
234 if(CMAKE_CXX_COMPILER_LOADED)
235 include(CheckCXXCompilerFlag)
238 # OpenMP check must come before other CFLAGS!
242 # CMake on Windows doesn't support linker flags passed to target_link_libraries
243 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
244 if(NOT (WIN32 AND NOT CYGWIN))
245 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
246 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
247 set(OpenMP_SHARED_LINKER_FLAGS "")
249 # Only set a linker flag if the user didn't set them manually
250 if(NOT DEFINED OpenMP_LINKER_FLAGS)
251 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
253 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
254 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
260 "The compiler you are using does not support OpenMP parallelism. This might hurt your performance a lot, in particular with GPUs. Try using a more recent version, or a different compiler. For now, we are proceeding by turning off OpenMP.")
261 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
269 include(gmxGetCompilerInfo)
270 get_compiler_version()
272 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
273 # Detect here whether applying a workaround is needed and will apply it later
274 # on the affected files.
275 include(gmxGCC44O3BugWorkaround)
276 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
278 ########################################################################
279 # Set up binary and library suffixing
280 ########################################################################
281 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
282 set(GMX_LIBS_SUFFIX ""
283 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
284 if (GMX_DEFAULT_SUFFIX)
285 set(GMX_BINARY_SUFFIX "")
286 set(GMX_LIBS_SUFFIX "")
288 set(GMX_BINARY_SUFFIX "_mpi")
289 set(GMX_LIBS_SUFFIX "_mpi")
292 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
293 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
296 set (GMX_BINARY_SUFFIX "-openmm")
297 set (GMX_LIBS_SUFFIX "_openmm")
299 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
300 if (NOT SUFFIX_QUIETLY)
301 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
302 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
303 endif (NOT SUFFIX_QUIETLY)
304 else(GMX_DEFAULT_SUFFIX)
305 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
306 if (NOT SUFFIX_QUIETLY)
307 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
308 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
309 endif (NOT SUFFIX_QUIETLY)
310 endif(GMX_DEFAULT_SUFFIX)
311 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
315 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
317 if(GMX_SOFTWARE_INVSQRT)
318 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
319 endif(GMX_SOFTWARE_INVSQRT)
320 if(GMX_POWERPC_INVSQRT)
321 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
322 endif(GMX_POWERPC_INVSQRT)
324 ########################################################################
325 #Process MPI settings
326 ########################################################################
327 include(gmxManageMPI)
329 #######################################################################
330 # Check for options incompatible with OpenMM build #
331 #######################################################################
333 # we'll use the built-in fft to avoid unnecessary dependencies
334 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
335 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
336 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
337 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
338 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
341 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
344 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
345 set(GMX_THREAD_MPI OFF CACHE BOOL
346 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
347 endif(GMX_THREAD_MPI)
349 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
350 set(GMX_OPENMP OFF CACHE BOOL
351 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
353 if(GMX_SOFTWARE_INVSQRT)
354 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
355 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
356 endif(GMX_SOFTWARE_INVSQRT)
357 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
358 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
359 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
360 set(GMX_CPU_ACCELERATION "None" CACHE STRING
361 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
364 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
367 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
369 # mark as advanced the unused variables
370 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
371 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
373 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
374 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
378 ########################################################################
379 # Basic system tests (standard libraries, headers, functions, types) #
380 ########################################################################
381 include(CheckIncludeFiles)
382 check_include_files(string.h HAVE_STRING_H)
383 check_include_files(math.h HAVE_MATH_H)
384 check_include_files(limits.h HAVE_LIMITS_H)
385 check_include_files(memory.h HAVE_MEMORY_H)
386 check_include_files(unistd.h HAVE_UNISTD_H)
387 check_include_files(direct.h HAVE_DIRECT_H)
388 check_include_files(pwd.h HAVE_PWD_H)
389 check_include_files(stdint.h HAVE_STDINT_H)
390 check_include_files(stdlib.h HAVE_STDLIB_H)
391 check_include_files(pthread.h HAVE_PTHREAD_H)
392 check_include_files(dirent.h HAVE_DIRENT_H)
393 check_include_files(inttypes.h HAVE_INTTYPES_H)
394 check_include_files(regex.h HAVE_REGEX_H)
395 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
396 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
397 check_include_files(sys/time.h HAVE_SYS_TIME_H)
398 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
399 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
400 check_include_files(io.h HAVE_IO_H)
401 check_include_files(sched.h HAVE_SCHED_H)
403 include(CheckFunctionExists)
404 check_function_exists(strcasecmp HAVE_STRCASECMP)
405 check_function_exists(strdup HAVE_STRDUP)
406 check_function_exists(vprintf HAVE_VPRINTF)
407 check_function_exists(memcmp HAVE_MEMCMP)
408 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
409 check_function_exists(memalign HAVE_MEMALIGN)
410 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
411 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
412 check_function_exists(isnan HAVE_ISNAN)
413 check_function_exists(_isnan HAVE__ISNAN)
414 check_function_exists(fsync HAVE_FSYNC)
415 check_function_exists(_fileno HAVE__FILENO)
416 check_function_exists(fileno HAVE_FILENO)
417 check_function_exists(_commit HAVE__COMMIT)
418 check_function_exists(sigaction HAVE_SIGACTION)
419 check_function_exists(sysconf HAVE_SYSCONF)
420 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
421 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
422 check_function_exists(rsqrt HAVE_RSQRT)
423 check_function_exists(rsqrtf HAVE_RSQRTF)
424 check_function_exists(sqrtf HAVE_SQRTF)
426 include(CheckLibraryExists)
427 check_library_exists(m sqrt "" HAVE_LIBM)
428 check_library_exists(m cbrt "" HAVE_CBRT)
431 include(CheckTypeSize)
433 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
434 check_type_size("int" SIZEOF_INT)
435 check_type_size("long int" SIZEOF_LONG_INT)
436 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
437 check_type_size("off_t" SIZEOF_OFF_T)
438 check_type_size("void *" SIZEOF_VOIDP)
440 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
442 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
443 set(GMX_64_BIT FALSE)
444 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
446 # Check for some basic types that we *need*, so set these to int if they are not present
447 check_type_size(uid_t uid_t)
454 check_type_size(gid_t gid_t)
461 check_type_size(size_t size_t)
468 check_type_size(off_t off_t)
475 include(TestBigEndian)
476 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
481 ########################################################################
482 # Find external packages #
483 ########################################################################
485 if(GMX_PREFER_STATIC_LIBS)
486 # On Linux .a is the static library suffix, on Mac OS X .lib can also
487 # be used, so we'll add both to the preference list.
488 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
489 if(SHARED_LIBS_DEFAULT)
490 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
491 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
492 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
493 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
494 set(SHARED_LIBS_DEFAULT OFF)
499 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
501 option(GMX_GSL "Add support for gsl" OFF)
506 include_directories(${GSL_INCLUDE_DIR})
512 option(GMX_X11 "Use X window system" OFF)
515 # X11 includes/libraries are only set in the ngmx subdirectory!
522 set(THREAD_MPI_LIB thread_mpi)
524 tmpi_get_source_list(THREAD_MPI_SRC)
525 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
528 tmpi_get_source_list(THREAD_MPI_SRC NOMPI)
529 endif(GMX_THREAD_MPI)
532 set(CUDA_BUILD_EMULATION OFF)
533 find_package(CUDA 3.1 REQUIRED)
534 add_definitions(-DGMX_OPENMM)
535 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
536 set(CUDA_VERBOSE_BUILD ON)
542 # now that we have detected the dependencies, do the second configure pass
547 find_library(ACCELERATE_FRAMEWORK Accelerate)
548 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
555 if(WIN32 AND NOT CYGWIN)
556 set(GMX_NATIVE_WINDOWS 1)
559 # only bother with finding git and using version.h if the source is a git repo
560 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
562 # We need at least git v1.5.3 be able to parse git's date output. If not
563 # found or the version is too small, we can't generate version information.
566 # Find out the git version
567 if(GIT_FOUND AND NOT GIT_VERSION)
568 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
569 OUTPUT_VARIABLE _exec_out
570 OUTPUT_STRIP_TRAILING_WHITESPACE)
571 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
572 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
573 mark_as_advanced(GIT_VERSION)
576 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
577 message("No compatible git version found, won't be able to generate proper development version information.")
578 set(USE_VERSION_H OFF)
582 set(USE_VERSION_H OFF)
585 ########################################################################
586 # Generate development version info for cache
587 ########################################################################
588 # set(GEN_VERSION_INFO_INTERNAL "ON")
589 # include(gmxGenerateVersionString)
591 ########################################################################
592 # Our own GROMACS tests
593 ########################################################################
595 add_definitions( -DHAVE_CONFIG_H )
596 include_directories(${CMAKE_BINARY_DIR}/src)
597 include_directories(${CMAKE_BINARY_DIR}/include)
598 include_directories(${CMAKE_SOURCE_DIR}/include)
600 include(gmxTestInlineASM)
601 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
603 include(gmxSetBuildInformation)
604 gmx_set_build_information()
605 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
606 # The timestep counter headers do not include config.h
607 add_definitions(-DHAVE_RDTSCP)
608 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
610 include(gmxTestFloatFormat)
611 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
612 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
613 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
615 include(gmxTestLargeFiles)
616 gmx_test_large_files(GMX_LARGEFILES)
618 include(gmxTestSignal)
619 gmx_test_sigusr1(HAVE_SIGUSR1)
621 include(gmxTestInline)
622 gmx_test_inline(INLINE_KEYWORD)
624 include(gmxTestRestrict)
625 gmx_test_restrict(RESTRICT_KEYWORD)
627 include(gmxTestPipes)
628 gmx_test_pipes(HAVE_PIPES)
630 include(gmxTestIsfinite)
631 gmx_test_isfinite(HAVE_ISFINITE)
632 gmx_test__isfinite(HAVE__ISFINITE)
633 gmx_test__finite(HAVE__FINITE)
636 gmx_test_xdr(GMX_SYSTEM_XDR)
637 if(NOT GMX_SYSTEM_XDR)
638 set(GMX_INTERNAL_XDR 1)
639 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
640 endif(NOT GMX_SYSTEM_XDR)
642 # Process nonbonded accelerated kernels settings
643 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
644 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
646 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
648 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
649 if(NOT GNU_SSE2_CFLAG)
650 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
651 endif(NOT GNU_SSE2_CFLAG)
653 if (CMAKE_CXX_COMPILER_LOADED)
654 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
655 if(NOT GNU_SSE2_CXXFLAG)
656 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
657 endif(NOT GNU_SSE2_CXXFLAG)
660 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
662 # Only test the include after we have tried to add the correct flag for SSE2 support
663 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
665 if(NOT HAVE_EMMINTRIN_H)
666 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
667 endif(NOT HAVE_EMMINTRIN_H)
669 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
670 # The user should not be able to set this orthogonally to the acceleration
672 if (NOT ACCELERATION_QUIETLY)
673 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
676 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
678 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
679 if (NOT GNU_SSE4_CFLAG)
680 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
681 endif(NOT GNU_SSE4_CFLAG)
682 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
683 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
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.
686 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
687 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
689 if (CMAKE_CXX_COMPILER_LOADED)
690 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
691 if (NOT GNU_SSE4_CXXFLAG)
692 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
693 endif(NOT GNU_SSE4_CXXFLAG)
694 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
695 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
696 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
697 # intrinsics when SSE2 support is enabled, so we try that instead.
698 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
699 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
702 # This must come after we have added the -msse4.1 flag on some platforms.
703 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
705 if(NOT HAVE_SMMINTRIN_H)
706 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
707 endif(NOT HAVE_SMMINTRIN_H)
709 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
710 # The user should not be able to set this orthogonally to the acceleration
711 set(GMX_X86_SSE4_1 1)
713 if (NOT ACCELERATION_QUIETLY)
714 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
717 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
719 # Set the AVX compiler flag for both these choices!
721 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
722 if (NOT GNU_AVX_CFLAG)
723 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
724 endif (NOT GNU_AVX_CFLAG)
725 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
726 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
727 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
729 if (CMAKE_CXX_COMPILER_LOADED)
730 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
731 if (NOT GNU_AVX_CXXFLAG)
732 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
733 endif (NOT GNU_AVX_CXXFLAG)
734 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
735 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
736 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
739 # Set the FMA4 flags (MSVC doesn't require any)
740 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
741 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" GROMACS_C_FLAGS)
742 if (NOT GNU_FMA_CFLAG)
743 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
744 endif(NOT GNU_FMA_CFLAG)
745 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" GROMACS_C_FLAGS)
746 # No big deal if we do not have xop, so no point yelling warnings about it.
747 if (CMAKE_CXX_COMPILER_LOADED)
748 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" GROMACS_CXX_FLAGS)
749 if (NOT GNU_FMA_CXXFLAG)
750 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
751 endif (NOT GNU_FMA_CXXFLAG)
752 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" GROMACS_CXX_FLAGS)
753 # No big deal if we do not have xop, so no point yelling warnings about it.
757 # Only test the header after we have tried to add the flag for AVX support
758 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
760 if(NOT HAVE_IMMINTRIN_H)
761 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
762 endif(NOT HAVE_IMMINTRIN_H)
764 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
765 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
766 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
767 COMPILE_DEFINITIONS "${GROMACS_C_FLAGS}")
769 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
773 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
774 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
775 check_include_file(intrin.h HAVE_INTRIN_H ${GROMACS_C_FLAGS})
777 # The user should not be able to set this orthogonally to the acceleration
778 set(GMX_X86_SSE4_1 1)
781 # But just enable one of the choices internally...
782 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
783 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
784 set(GMX_X86_AVX_128_FMA 1)
785 if (NOT ACCELERATION_QUIETLY)
786 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
789 # If we are not doing AVX_128, it must be AVX_256...
790 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
791 set(GMX_X86_AVX_256 1)
792 if (NOT ACCELERATION_QUIETLY)
793 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
797 elseif(${GMX_CPU_ACCELERATION} STREQUAL "FORTRAN")
799 # Fortran is temporarily disabled while we push in nbNxN kernels.
800 # We need to fake it a bit here to avoid jenkins build errors!
801 # add_definitions(-DGMX_FORTRAN)
803 elseif(${GMX_CPU_ACCELERATION} STREQUAL "BLUEGENE")
804 # GMX_CPU_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
805 if (NOT ACCELERATION_QUIETLY)
806 message(STATUS "Configuring for BlueGene")
809 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
810 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
811 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
812 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
813 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
814 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
815 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
816 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
817 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
818 # Access to /etc/passwd is not available on the back end of BlueGene,
819 # despite being detected by CMake. This can cause linker warnings
820 # about harmless things in src/gmxlib/string2.h.
822 # The automatic testing for endianness does not work for the BlueGene cross-compiler
823 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
824 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
825 elseif(${GMX_CPU_ACCELERATION} STREQUAL "POWER6")
827 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
828 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
829 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
830 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
831 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
832 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
834 if(GMX_FORTRAN OR GMX_POWER6)
836 message(FATAL_ERROR "FORTRAN/POWER6 is incompatible with thread-MPI and only provides a speed-up on certain IBM compilers. Disable FORTRAN (or threads if you really want to use FORTRAN kernels).")
837 endif(GMX_THREAD_MPI)
838 enable_language(Fortran)
839 include(FortranCInterface)
840 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
841 if(extra_under_score)
843 endif(extra_under_score)
845 set(prefix "${prefix} ##")
848 set(suffix "## ${suffix}")
850 set(extrasuffix "${suffix}${extrasuffix}")
854 # Don't know if this is needed, but it can't hurt
855 set(extrasuffix "## ${extrasuffix}")
860 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
861 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
863 set(F77_FUNCDEF "${prefix} name ${suffix}")
864 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
866 else(GMX_FORTRAN OR GMX_POWER6)
867 set(F77_FUNCDEF "name ## _")
868 set(F77_FUNCDEF_ "name ## _")
869 endif(GMX_FORTRAN OR GMX_POWER6)
871 # Process QM/MM Settings
872 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
873 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
874 set(GMX_QMMM_GAUSSIAN 1)
875 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
876 set(GMX_QMMM_MOPAC 1)
877 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
878 set(GMX_QMMM_GAMESS 1)
879 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
881 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
883 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
884 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
885 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
887 # Process FFT library settings - if not OpenMM build
888 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
891 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
898 if(GMX_BUILD_OWN_FFTW)
899 add_subdirectory(src/contrib/fftw)
901 find_package(FFTW COMPONENTS ${FFTW})
904 string(TOUPPER "${FFTW}" FFTW)
905 set(PKG_FFT "${${FFTW}_PKG}")
906 include_directories(${${FFTW}_INCLUDE_DIRS})
907 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
908 if(NOT ${FFTW}_FOUND)
909 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.")
914 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
915 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
918 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
919 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
920 find_package(MKL REQUIRED)
921 include_directories(${MKL_INCLUDE_DIR})
922 set(FFT_LIBRARIES ${MKL_LIBRARIES})
923 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
928 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
929 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
930 # set(GMX_FFT_ACML 1)
931 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
932 MESSAGE(STATUS "Using internal FFT library - fftpack")
933 set(GMX_FFT_FFTPACK 1)
934 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
935 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
936 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
938 # enable threaded fftw3 if we've found it
939 if(FFTW3_THREADS OR FFTW3F_THREADS)
940 add_definitions(-DFFT5D_FFTW_THREADS)
943 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
944 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
945 # MKL has BLAS/LAPACK routines
946 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
947 if(GMX_EXTERNAL_BLAS)
949 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
951 set(BLAS_FIND_QUIETLY ON)
954 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
956 MESSAGE(STATUS "Using internal BLAS library")
957 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
960 endif(GMX_EXTERNAL_BLAS)
961 if(GMX_EXTERNAL_LAPACK)
963 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
964 else(GMX_LAPACK_USER)
965 set(LAPACK_FIND_QUIETLY ON)
968 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
970 MESSAGE(STATUS "Using internal LAPACK library")
971 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
973 endif(GMX_LAPACK_USER)
974 endif(GMX_EXTERNAL_LAPACK)
976 mark_as_advanced(GMX_EXTERNAL_LAPACK)
977 mark_as_advanced(GMX_EXTERNAL_BLAS)
979 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
982 if(CYGWIN OR NOT WIN32)
983 # Native Windows does not have, nor need dlopen
984 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
985 include(gmxTestdlopen)
986 gmx_test_dlopen(HAVE_DLOPEN)
989 # so, should we use plug-ins?
990 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
993 "Found the ability to use plug-ins when building shared libaries, "
994 "so will compile to use plug-ins (e.g. to read VMD-supported file "
997 if(NOT GMX_VMD_PLUGIN_PATH)
1000 set(GMX_USE_PLUGINS ON)
1001 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1002 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1006 endif(GMX_LOAD_PLUGINS)
1007 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1009 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1010 if(NOT CMAKE_CROSSCOMPILING)
1011 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1013 message(STATUS "Building the man pages is not available when "
1014 "cross-compiling the developer version from git")
1017 #make sure source package contains all man pages
1018 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1019 message(FATAL_ERROR "Man pages are missing from source package.")
1022 mark_as_advanced(GMX_BUILD_MANPAGES)
1024 # Math and thread libraries must often come after all others when linking...
1026 list(APPEND GMX_EXTRA_LIBRARIES m)
1030 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1031 "Path to swindirect.h")
1032 include_directories(${COREWRAP_INCLUDE_DIR})
1035 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1036 # these are set after everything else
1037 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1038 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1040 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1041 "Flags used by the compiler during all build types" FORCE)
1042 if (CMAKE_CXX_COMPILER_LOADED)
1043 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1044 "Flags used by the compiler during all build types" FORCE)
1046 set(CMAKE_EXE_LINKER_FLAGS
1047 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1048 CACHE STRING "Linker flags for creating executables" FORCE)
1049 set(CMAKE_SHARED_LINKER_FLAGS
1050 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1051 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1052 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1055 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1056 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1057 unset(OpenMP_C_FLAGS CACHE)
1058 unset(OpenMP_CXX_FLAGS CACHE)
1059 unset(OpenMP_LINKER_FLAGS CACHE)
1060 unset(OpenMP_SHARED_LINKER_FLAGS)
1063 ######################################
1064 # Output compiler and CFLAGS used
1065 ######################################
1066 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1067 if (CMAKE_CXX_COMPILER_LOADED)
1068 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1071 ########################################################################
1072 # Specify install locations and which subdirectories to process #
1073 ########################################################################
1074 if (GMX_USE_RELATIVE_INSTALL_PATH)
1075 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1076 mark_as_advanced(GMX_INSTALL_PREFIX)
1078 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1081 if ( NOT DEFINED GMXLIB )
1084 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1085 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1086 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1087 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1088 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1090 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1092 ##################################################################
1093 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1094 ##################################################################
1095 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1096 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1097 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1098 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1099 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1102 #COPYING file: Only necessary for binary distributions.
1103 #Simpler to always install.
1104 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1106 add_subdirectory(share)
1107 add_subdirectory(include)
1108 add_subdirectory(src)
1109 add_subdirectory(scripts)
1111 # issue GPU acceleration/CUDA-related warning or error if GMX_GPU was set
1112 # Auto and NVIDIA GPUs were detected.
1113 if (CUDA_NOTFOUND_AUTO AND NOT GMX_GPU_DETECTION_DONE)
1114 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1115 unset(CUDA_NOTFOUND_AUTO)
1116 unset(CUDA_NOTFOUND_MESSAGE)
1118 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1120 #######################
1122 #######################
1124 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1125 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1127 ###########################
1128 ADD_CUSTOM_TARGET(uninstall
1129 "${CMAKE_COMMAND}" -P
1130 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1131 ###########################
1133 ########################################################################
1135 ########################################################################
1138 mark_as_advanced(BUILD_TESTING)
1141 add_subdirectory(tests)