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, Power6, Fortran")
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 ########################################################################
286 # Set up binary and library suffixing
287 ########################################################################
288 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
289 set(GMX_LIBS_SUFFIX ""
290 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
291 if (GMX_DEFAULT_SUFFIX)
292 set(GMX_BINARY_SUFFIX "")
293 set(GMX_LIBS_SUFFIX "")
295 set(GMX_BINARY_SUFFIX "_mpi")
296 set(GMX_LIBS_SUFFIX "_mpi")
299 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
300 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
303 set (GMX_BINARY_SUFFIX "-openmm")
304 set (GMX_LIBS_SUFFIX "_openmm")
306 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
307 if (NOT SUFFIX_QUIETLY)
308 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
309 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
310 endif (NOT SUFFIX_QUIETLY)
311 else(GMX_DEFAULT_SUFFIX)
312 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
313 if (NOT SUFFIX_QUIETLY)
314 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
315 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
316 endif (NOT SUFFIX_QUIETLY)
317 endif(GMX_DEFAULT_SUFFIX)
318 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
322 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
324 if(GMX_SOFTWARE_INVSQRT)
325 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
326 endif(GMX_SOFTWARE_INVSQRT)
327 if(GMX_POWERPC_INVSQRT)
328 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
329 endif(GMX_POWERPC_INVSQRT)
331 ########################################################################
332 #Process MPI settings
333 ########################################################################
334 include(gmxManageMPI)
336 #######################################################################
337 # Check for options incompatible with OpenMM build #
338 #######################################################################
340 # we'll use the built-in fft to avoid unnecessary dependencies
341 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
342 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
343 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
344 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
345 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
348 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
351 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
352 set(GMX_THREAD_MPI OFF CACHE BOOL
353 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
354 endif(GMX_THREAD_MPI)
356 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
357 set(GMX_OPENMP OFF CACHE BOOL
358 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
360 if(GMX_SOFTWARE_INVSQRT)
361 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
362 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
363 endif(GMX_SOFTWARE_INVSQRT)
364 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
365 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
366 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
367 set(GMX_CPU_ACCELERATION "None" CACHE STRING
368 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
371 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
374 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
376 # mark as advanced the unused variables
377 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
378 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
380 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
381 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
385 ########################################################################
386 # Basic system tests (standard libraries, headers, functions, types) #
387 ########################################################################
388 include(CheckIncludeFiles)
389 include(CheckIncludeFileCXX)
390 check_include_files(unistd.h HAVE_UNISTD_H)
391 check_include_files(pwd.h HAVE_PWD_H)
392 check_include_files(pthread.h HAVE_PTHREAD_H)
393 check_include_files(dirent.h HAVE_DIRENT_H)
394 check_include_files(sys/time.h HAVE_SYS_TIME_H)
395 check_include_files(io.h HAVE_IO_H)
396 check_include_files(sched.h HAVE_SCHED_H)
398 check_include_files(regex.h HAVE_POSIX_REGEX)
399 check_include_file_cxx(regex HAVE_CXX11_REGEX)
400 # TODO: It could be nice to inform the user if no regex support is found,
401 # as selections won't be fully functional.
403 include(CheckFunctionExists)
404 check_function_exists(strdup HAVE_STRDUP)
405 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
406 check_function_exists(memalign HAVE_MEMALIGN)
407 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
408 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
409 check_function_exists(fsync HAVE_FSYNC)
410 check_function_exists(_fileno HAVE__FILENO)
411 check_function_exists(fileno HAVE_FILENO)
412 check_function_exists(_commit HAVE__COMMIT)
413 check_function_exists(sigaction HAVE_SIGACTION)
414 check_function_exists(sysconf HAVE_SYSCONF)
415 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
416 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
417 check_function_exists(rsqrt HAVE_RSQRT)
418 check_function_exists(rsqrtf HAVE_RSQRTF)
419 check_function_exists(sqrtf HAVE_SQRTF)
421 include(CheckLibraryExists)
422 check_library_exists(m sqrt "" HAVE_LIBM)
423 check_library_exists(m cbrt "" HAVE_CBRT)
426 include(CheckTypeSize)
428 check_type_size("int" SIZEOF_INT)
429 check_type_size("long int" SIZEOF_LONG_INT)
430 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
431 check_type_size("off_t" SIZEOF_OFF_T)
432 check_type_size("void *" SIZEOF_VOIDP)
434 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
436 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
437 set(GMX_64_BIT FALSE)
438 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
440 include(TestBigEndian)
441 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
446 ########################################################################
447 # Find external packages #
448 ########################################################################
450 if(GMX_PREFER_STATIC_LIBS)
451 # On Linux .a is the static library suffix, on Mac OS X .lib can also
452 # be used, so we'll add both to the preference list.
453 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
454 if(SHARED_LIBS_DEFAULT)
455 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
456 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
457 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
458 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
459 set(SHARED_LIBS_DEFAULT OFF)
464 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
466 option(GMX_XML "Use libxml2 to parse xml files" ON)
468 find_package(LibXml2)
471 include_directories(${LIBXML2_INCLUDE_DIR})
472 set(PKG_XML libxml-2.0)
473 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
477 option(GMX_GSL "Add support for gsl" OFF)
482 include_directories(${GSL_INCLUDE_DIR})
488 option(GMX_X11 "Use X window system" OFF)
491 # X11 includes/libraries are only set in the ngmx subdirectory!
498 set(THREAD_MPI_LIB thread_mpi)
500 tmpi_get_source_list(THREAD_MPI_SRC CXX)
501 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
504 tmpi_get_source_list(THREAD_MPI_SRC CXX NOMPI)
505 endif(GMX_THREAD_MPI)
508 set(CUDA_BUILD_EMULATION OFF)
509 find_package(CUDA 3.1 REQUIRED)
510 add_definitions(-DGMX_OPENMM)
511 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
512 set(CUDA_VERBOSE_BUILD ON)
518 # now that we have detected the dependencies, do the second configure pass
523 find_library(ACCELERATE_FRAMEWORK Accelerate)
524 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
531 if(WIN32 AND NOT CYGWIN)
532 set(GMX_NATIVE_WINDOWS 1)
535 # only bother with finding git and using version.h if the source is a git repo
536 if(GMX_GIT_VERSION_INFO)
537 if (NOT SOURCE_IS_GIT_REPOSITORY)
539 "Cannot generate git version information from source tree not under git. "
540 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
542 # We need at least git v1.5.3 be able to parse git's date output. If not
543 # found or the version is too small, we can't generate version information.
546 # Find out the git version
547 if(GIT_FOUND AND NOT GIT_VERSION)
548 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
549 OUTPUT_VARIABLE _exec_out
550 OUTPUT_STRIP_TRAILING_WHITESPACE)
551 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
552 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
553 mark_as_advanced(GIT_VERSION)
556 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
558 "No compatible git version found (>= 1.5.3 required). "
559 "Won't be able to generate development version information. "
560 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
564 option(GMX_INTERNAL_BOOST "Use minimal internal version of boost" OFF)
565 if ( NOT GMX_INTERNAL_BOOST )
566 find_package( Boost 1.44.0 )
567 else ( NOT GMX_INTERNAL_BOOST )
568 set (Boost_FOUND FALSE)
569 endif( NOT GMX_INTERNAL_BOOST )
571 if(Boost_FOUND AND NOT Boost_VERSION VERSION_LESS "104400" )
572 include_directories(${Boost_INCLUDE_DIRS})
574 if(NOT BOOST_QUIETLY)
575 message("Boost >= 1.44 not found. Using minimal internal version. Not recommended if GROMACS is used as library!")
577 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
578 add_definitions( -DBOOST_NO_TYPEID ) #TYPEID not supported for minimal internal version (would add significant more code)
579 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
580 # (from share/template/)
581 # TODO: Reorder stuff such that INCL_INSTALL_DIR could be used here
582 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${GMX_INSTALL_PREFIX}include/gromacs/external/boost")
583 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
584 DESTINATION ${GMX_INSTALL_PREFIX}include/gromacs/external/boost
585 COMPONENT development)
587 set(BOOST_QUIETLY TRUE CACHE INTERNAL "")
590 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ON)
592 set(GMX_BUILD_UNITTESTS OFF)
593 endif (LIBXML2_FOUND)
594 mark_as_advanced(GMX_BUILD_UNITTESTS)
595 set(MEMORYCHECK_SUPPRESSIONS_FILE ${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp)
597 ########################################################################
598 # Generate development version info for cache
599 ########################################################################
600 # set(GEN_VERSION_INFO_INTERNAL "ON")
601 # include(gmxGenerateVersionString)
603 ########################################################################
604 # Our own GROMACS tests
605 ########################################################################
607 add_definitions( -DHAVE_CONFIG_H )
608 include_directories(${CMAKE_SOURCE_DIR}/src)
609 # Required for config.h, maybe should only be set in src/CMakeLists.txt
610 include_directories(${CMAKE_BINARY_DIR}/src)
611 # Required for gmx_header_config_gen.h to be found before installation
612 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
613 # Required for now to make old code compile
614 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
616 include(gmxTestInlineASM)
617 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
619 include(gmxSetBuildInformation)
620 gmx_set_build_information()
621 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
622 # The timestep counter headers do not include config.h
623 add_definitions(-DHAVE_RDTSCP)
624 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
626 include(gmxTestFloatFormat)
627 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
628 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
629 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
631 include(gmxTestLargeFiles)
632 gmx_test_large_files(GMX_LARGEFILES)
634 include(gmxTestSignal)
635 gmx_test_sigusr1(HAVE_SIGUSR1)
637 include(gmxTestInline)
638 gmx_test_inline(INLINE_KEYWORD)
640 include(gmxTestRestrict)
641 gmx_test_restrict(RESTRICT_KEYWORD)
643 include(gmxTestPipes)
644 gmx_test_pipes(HAVE_PIPES)
646 include(gmxTestIsfinite)
647 gmx_test_isfinite(HAVE_ISFINITE)
648 gmx_test__isfinite(HAVE__ISFINITE)
649 gmx_test__finite(HAVE__FINITE)
651 include(gmxTestCXX11)
652 gmx_test_cxx11(GMX_CXX11 CXX11_FLAG)
653 set(GROMACS_CXX_FLAGS "${CXX11_FLAG} ${GROMACS_CXX_FLAGS}")
654 if(CXX11_FLAG AND GMX_GPU)
655 #FIXME: add proper solution for progate all but cxx11 flag
656 set(CUDA_PROPAGATE_HOST_FLAGS no)
657 message(WARNING "Please manually add compiler flags to CUDA_NVCC_FLAGS. Automatic propogation temporary not working.")
661 gmx_test_xdr(GMX_SYSTEM_XDR)
662 if(NOT GMX_SYSTEM_XDR)
663 set(GMX_INTERNAL_XDR 1)
664 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
665 endif(NOT GMX_SYSTEM_XDR)
667 # Process nonbonded accelerated kernels settings
668 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
669 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
671 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
673 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
674 if(NOT GNU_SSE2_CFLAG)
675 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
676 endif(NOT GNU_SSE2_CFLAG)
678 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
679 if(NOT GNU_SSE2_CXXFLAG)
680 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
681 endif(NOT GNU_SSE2_CXXFLAG)
683 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
685 # Only test the include after we have tried to add the correct flag for SSE2 support
686 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
688 if(NOT HAVE_EMMINTRIN_H)
689 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
690 endif(NOT HAVE_EMMINTRIN_H)
692 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
693 # The user should not be able to set this orthogonally to the acceleration
695 if (NOT ACCELERATION_QUIETLY)
696 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
699 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
701 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
702 if (NOT GNU_SSE4_CFLAG)
703 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
704 endif(NOT GNU_SSE4_CFLAG)
705 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
706 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
707 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
708 # intrinsics when SSE2 support is enabled, so we try that instead.
709 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
710 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
712 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
713 if (NOT GNU_SSE4_CXXFLAG)
714 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
715 endif(NOT GNU_SSE4_CXXFLAG)
716 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
717 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
718 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
719 # intrinsics when SSE2 support is enabled, so we try that instead.
720 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
721 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
723 # This must come after we have added the -msse4.1 flag on some platforms.
724 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
726 if(NOT HAVE_SMMINTRIN_H)
727 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
728 endif(NOT HAVE_SMMINTRIN_H)
730 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
731 # The user should not be able to set this orthogonally to the acceleration
732 set(GMX_X86_SSE4_1 1)
734 if (NOT ACCELERATION_QUIETLY)
735 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
738 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
740 # Set the AVX compiler flag for both these choices!
742 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
743 if (NOT GNU_AVX_CFLAG)
744 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
745 endif (NOT GNU_AVX_CFLAG)
746 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
747 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
748 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
750 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
751 if (NOT GNU_AVX_CXXFLAG)
752 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
753 endif (NOT GNU_AVX_CXXFLAG)
754 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
755 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
756 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
758 # Set the FMA4 flags (MSVC doesn't require any)
759 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
760 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" GROMACS_C_FLAGS)
761 if (NOT GNU_FMA_CFLAG)
762 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
763 endif(NOT GNU_FMA_CFLAG)
764 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" GROMACS_C_FLAGS)
765 # No big deal if we do not have xop, so no point yelling warnings about it.
766 if (CMAKE_CXX_COMPILER_LOADED)
767 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" GROMACS_CXX_FLAGS)
768 if (NOT GNU_FMA_CXXFLAG)
769 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
770 endif (NOT GNU_FMA_CXXFLAG)
771 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" GROMACS_CXX_FLAGS)
772 # No big deal if we do not have xop, so no point yelling warnings about it.
776 # Only test the header after we have tried to add the flag for AVX support
777 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
779 if(NOT HAVE_IMMINTRIN_H)
780 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
781 endif(NOT HAVE_IMMINTRIN_H)
783 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
784 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
785 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
786 COMPILE_DEFINITIONS "${GROMACS_C_FLAGS}")
788 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
792 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
793 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
794 check_include_file(intrin.h HAVE_INTRIN_H ${GROMACS_C_FLAGS})
796 # The user should not be able to set this orthogonally to the acceleration
797 set(GMX_X86_SSE4_1 1)
800 # But just enable one of the choices internally...
801 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
802 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
803 set(GMX_X86_AVX_128_FMA 1)
804 if (NOT ACCELERATION_QUIETLY)
805 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
808 # If we are not doing AVX_128, it must be AVX_256...
809 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
810 set(GMX_X86_AVX_256 1)
811 if (NOT ACCELERATION_QUIETLY)
812 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
816 elseif(${GMX_CPU_ACCELERATION} STREQUAL "FORTRAN")
818 # Fortran is temporarily disabled while we push in nbNxN kernels.
819 # We need to fake it a bit here to avoid jenkins build errors!
820 # add_definitions(-DGMX_FORTRAN)
822 elseif(${GMX_CPU_ACCELERATION} STREQUAL "BLUEGENE")
823 # GMX_CPU_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
824 if (NOT ACCELERATION_QUIETLY)
825 message(STATUS "Configuring for BlueGene")
828 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
829 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
830 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
831 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
832 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
833 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
834 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
835 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
836 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
837 # Access to /etc/passwd is not available on the back end of BlueGene,
838 # despite being detected by CMake. This can cause linker warnings
839 # about harmless things in src/gmxlib/string2.h.
841 # The automatic testing for endianness does not work for the BlueGene cross-compiler
842 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
843 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
844 elseif(${GMX_CPU_ACCELERATION} STREQUAL "POWER6")
846 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
847 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
848 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
849 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
850 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
851 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
853 if(GMX_FORTRAN OR GMX_POWER6)
855 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).")
856 endif(GMX_THREAD_MPI)
857 enable_language(Fortran)
858 include(FortranCInterface)
859 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
860 if(extra_under_score)
862 endif(extra_under_score)
864 set(prefix "${prefix} ##")
867 set(suffix "## ${suffix}")
869 set(extrasuffix "${suffix}${extrasuffix}")
873 # Don't know if this is needed, but it can't hurt
874 set(extrasuffix "## ${extrasuffix}")
879 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
880 # The underscored versions are not currently used.
881 #set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
883 set(F77_FUNCDEF "${prefix} name ${suffix}")
884 #set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
886 else(GMX_FORTRAN OR GMX_POWER6)
887 set(F77_FUNCDEF "name ## _")
888 #set(F77_FUNCDEF_ "name ## _")
889 endif(GMX_FORTRAN OR GMX_POWER6)
891 # Process QM/MM Settings
892 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
893 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
894 set(GMX_QMMM_GAUSSIAN 1)
895 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
896 set(GMX_QMMM_MOPAC 1)
897 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
898 set(GMX_QMMM_GAMESS 1)
899 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
901 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
903 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
904 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
905 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
907 # Process FFT library settings - if not OpenMM build
908 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
911 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
918 if(GMX_BUILD_OWN_FFTW)
919 add_subdirectory(src/contrib/fftw)
921 find_package(FFTW COMPONENTS ${FFTW})
924 string(TOUPPER "${FFTW}" FFTW)
925 set(PKG_FFT "${${FFTW}_PKG}")
926 include_directories(${${FFTW}_INCLUDE_DIRS})
927 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
928 if(NOT ${FFTW}_FOUND)
929 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.")
934 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
935 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
938 if(NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND ${FFTW}_HAVE_AVX)
939 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
940 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
943 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
944 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
945 find_package(MKL REQUIRED)
946 include_directories(${MKL_INCLUDE_DIR})
947 set(FFT_LIBRARIES ${MKL_LIBRARIES})
948 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
953 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
954 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
955 # set(GMX_FFT_ACML 1)
956 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
957 MESSAGE(STATUS "Using internal FFT library - fftpack")
958 set(GMX_FFT_FFTPACK 1)
959 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
960 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
961 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
963 # enable threaded fftw3 if we've found it
964 if(FFTW3_THREADS OR FFTW3F_THREADS)
965 add_definitions(-DFFT5D_FFTW_THREADS)
968 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
969 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
970 # MKL has BLAS/LAPACK routines
971 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
972 if(GMX_EXTERNAL_BLAS)
974 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
976 set(BLAS_FIND_QUIETLY ON)
979 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
981 MESSAGE(STATUS "Using internal BLAS library")
982 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
985 endif(GMX_EXTERNAL_BLAS)
986 if(GMX_EXTERNAL_LAPACK)
988 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
989 else(GMX_LAPACK_USER)
990 set(LAPACK_FIND_QUIETLY ON)
993 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
995 MESSAGE(STATUS "Using internal LAPACK library")
996 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
998 endif(GMX_LAPACK_USER)
999 endif(GMX_EXTERNAL_LAPACK)
1001 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1002 mark_as_advanced(GMX_EXTERNAL_BLAS)
1004 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1006 if(GMX_LOAD_PLUGINS)
1007 if(CYGWIN OR NOT WIN32)
1008 # Native Windows does not have, nor need dlopen
1009 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1010 include(gmxTestdlopen)
1011 gmx_test_dlopen(HAVE_DLOPEN)
1014 # so, should we use plug-ins?
1015 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1018 "Found the ability to use plug-ins when building shared libaries, "
1019 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1022 if(NOT GMX_VMD_PLUGIN_PATH)
1025 set(GMX_USE_PLUGINS ON)
1026 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1027 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1031 endif(GMX_LOAD_PLUGINS)
1032 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1034 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1035 if(NOT CMAKE_CROSSCOMPILING)
1036 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1038 message(STATUS "Building the man pages is not available when "
1039 "cross-compiling the developer version from git")
1042 #make sure source package contains all man pages
1043 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1044 message(FATAL_ERROR "Man pages are missing from source package.")
1047 mark_as_advanced(GMX_BUILD_MANPAGES)
1049 # Math and thread libraries must often come after all others when linking...
1051 list(APPEND GMX_EXTRA_LIBRARIES m)
1055 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1056 "Path to swindirect.h")
1057 include_directories(${COREWRAP_INCLUDE_DIR})
1060 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1061 # these are set after everything else
1062 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1063 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1065 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1066 "Flags used by the compiler during all build types" FORCE)
1067 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1068 "Flags used by the compiler during all build types" FORCE)
1069 set(CMAKE_EXE_LINKER_FLAGS
1070 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1071 CACHE STRING "Linker flags for creating executables" FORCE)
1072 set(CMAKE_SHARED_LINKER_FLAGS
1073 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1074 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1075 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1078 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1079 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1080 unset(OpenMP_C_FLAGS CACHE)
1081 unset(OpenMP_CXX_FLAGS CACHE)
1083 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
1084 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
1087 ######################################
1088 # Output compiler and CFLAGS used
1089 ######################################
1090 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1091 if (CMAKE_CXX_COMPILER_LOADED)
1092 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1095 ########################################################################
1096 # Specify install locations and which subdirectories to process #
1097 ########################################################################
1098 if ( NOT DEFINED GMXLIB )
1101 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1102 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1103 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1104 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1105 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1107 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1109 ##################################################################
1110 # Shared library settings
1111 ##################################################################
1112 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1113 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1114 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1115 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1116 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1118 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
1119 set(CMAKE_INSTALL_NAME_DIR "@rpath")
1120 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../lib")
1122 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
1126 #COPYING file: Only necessary for binary distributions.
1127 #Simpler to always install.
1128 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1130 add_subdirectory(doxygen)
1131 add_subdirectory(share)
1132 add_subdirectory(src)
1133 add_subdirectory(scripts)
1135 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1136 # Don't bother the user after the first configure pass.
1137 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1138 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1139 unset(CUDA_NOTFOUND_AUTO)
1140 unset(CUDA_NOTFOUND_MESSAGE)
1142 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1144 #######################
1146 #######################
1148 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1149 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1151 ###########################
1152 ADD_CUSTOM_TARGET(uninstall
1153 "${CMAKE_COMMAND}" -P
1154 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1155 ###########################
1157 ########################################################################
1159 ########################################################################
1162 mark_as_advanced(BUILD_TESTING)
1165 add_subdirectory(tests)