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 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
170 include(gmxDetectAcceleration)
171 if(NOT DEFINED GMX_CPU_ACCELERATION)
172 if(CMAKE_CROSSCOMPILING)
173 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
174 else(CMAKE_CROSSCOMPILING)
175 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
176 endif(CMAKE_CROSSCOMPILING)
177 endif(NOT DEFINED GMX_CPU_ACCELERATION)
179 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
180 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
182 set(GMX_FFT_LIBRARY "fftw3"
183 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
184 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)
185 mark_as_advanced(GMX_BUILD_OWN_FFTW)
186 option(GMX_DISABLE_FFTW_MEASURE
187 "Do not optimize FFTW setups (not needed with SSE)" OFF)
188 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
189 set(GMX_QMMM_PROGRAM "none"
190 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
191 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
192 mark_as_advanced(GMX_BROKEN_CALLOC)
193 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
194 mark_as_advanced(GMX_MPI_IN_PLACE)
195 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
196 mark_as_advanced(GMX_LOAD_PLUGINS)
198 option(GMX_GPU "Enable GPU acceleration" ON)
199 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
201 option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY})
202 mark_as_advanced(GMX_GIT_VERSION_INFO)
204 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
206 option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON)
210 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static archives (not available on non-*nix platforms and it will only work if static versions of external dependencies are available and found)!" OFF)
211 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
214 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
215 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
217 ######################################################################
219 # These need to be done early (before further tests).
220 #####################################################################
222 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
223 # are used with permission from CMake v2.8.9 so that GROMACS can detect
224 # invalid options with the Intel Compilers.
225 # These files should be removed from the source tree when a CMake version that
226 # includes the features in question becomes required for building GROMACS.
227 include(CheckCCompilerFlag)
228 include(CheckCXXCompilerFlag)
230 # OpenMP check must come before other CFLAGS!
234 # CMake on Windows doesn't support linker flags passed to target_link_libraries
235 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
236 if(NOT (WIN32 AND NOT CYGWIN))
237 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP AND NOT APPLE)
238 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
239 set(OpenMP_SHARED_LINKER_FLAGS "")
241 # Only set a linker flag if the user didn't set them manually
242 if(NOT DEFINED OpenMP_LINKER_FLAGS)
243 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
245 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
246 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
252 "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.")
253 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
261 include(gmxGetCompilerInfo)
262 get_compiler_version()
264 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
265 # Detect here whether applying a workaround is needed and will apply it later
266 # on the affected files.
267 include(gmxGCC44O3BugWorkaround)
268 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
270 # clang 3.0 is buggy for some unknown reason detected during adding
271 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
272 # that is, we should replace these tests with a compiler feature test,
273 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
275 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
276 # the compiler version for us. So we need a manual check for clang 3.0.
277 include(gmxDetectClang30)
278 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
279 if(COMPILER_IS_CLANG_3_0)
280 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
283 ########################################################################
284 # Set up binary and library suffixing
285 ########################################################################
286 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
287 set(GMX_LIBS_SUFFIX ""
288 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
289 if (GMX_DEFAULT_SUFFIX)
290 set(GMX_BINARY_SUFFIX "")
291 set(GMX_LIBS_SUFFIX "")
293 set(GMX_BINARY_SUFFIX "_mpi")
294 set(GMX_LIBS_SUFFIX "_mpi")
297 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
298 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
301 set (GMX_BINARY_SUFFIX "-openmm")
302 set (GMX_LIBS_SUFFIX "_openmm")
304 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
305 if (NOT SUFFIX_QUIETLY)
306 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
307 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
308 endif (NOT SUFFIX_QUIETLY)
309 else(GMX_DEFAULT_SUFFIX)
310 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
311 if (NOT SUFFIX_QUIETLY)
312 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
313 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
314 endif (NOT SUFFIX_QUIETLY)
315 endif(GMX_DEFAULT_SUFFIX)
316 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
320 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
322 if(GMX_SOFTWARE_INVSQRT)
323 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
324 endif(GMX_SOFTWARE_INVSQRT)
325 if(GMX_POWERPC_INVSQRT)
326 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
327 endif(GMX_POWERPC_INVSQRT)
329 ########################################################################
330 #Process MPI settings
331 ########################################################################
332 include(gmxManageMPI)
334 #######################################################################
335 # Check for options incompatible with OpenMM build #
336 #######################################################################
338 # we'll use the built-in fft to avoid unnecessary dependencies
339 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
340 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
341 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
342 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
343 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
346 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
349 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
350 set(GMX_THREAD_MPI OFF CACHE BOOL
351 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
352 endif(GMX_THREAD_MPI)
354 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
355 set(GMX_OPENMP OFF CACHE BOOL
356 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
358 if(GMX_SOFTWARE_INVSQRT)
359 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
360 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
361 endif(GMX_SOFTWARE_INVSQRT)
362 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
363 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
364 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
365 set(GMX_CPU_ACCELERATION "None" CACHE STRING
366 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
369 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
372 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
374 # mark as advanced the unused variables
375 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
376 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
378 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
379 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
383 ########################################################################
384 # Basic system tests (standard libraries, headers, functions, types) #
385 ########################################################################
386 include(CheckIncludeFiles)
387 include(CheckIncludeFileCXX)
388 check_include_files(unistd.h HAVE_UNISTD_H)
389 check_include_files(pwd.h HAVE_PWD_H)
390 check_include_files(pthread.h HAVE_PTHREAD_H)
391 check_include_files(dirent.h HAVE_DIRENT_H)
392 check_include_files(sys/time.h HAVE_SYS_TIME_H)
393 check_include_files(io.h HAVE_IO_H)
394 check_include_files(sched.h HAVE_SCHED_H)
396 check_include_files(regex.h HAVE_POSIX_REGEX)
397 check_include_file_cxx(regex HAVE_CXX11_REGEX)
398 # TODO: It could be nice to inform the user if no regex support is found,
399 # as selections won't be fully functional.
401 include(CheckFunctionExists)
402 check_function_exists(strdup HAVE_STRDUP)
403 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
404 check_function_exists(memalign HAVE_MEMALIGN)
405 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
406 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
407 check_function_exists(fsync HAVE_FSYNC)
408 check_function_exists(_fileno HAVE__FILENO)
409 check_function_exists(fileno HAVE_FILENO)
410 check_function_exists(_commit HAVE__COMMIT)
411 check_function_exists(sigaction HAVE_SIGACTION)
412 check_function_exists(sysconf HAVE_SYSCONF)
413 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
414 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
415 check_function_exists(rsqrt HAVE_RSQRT)
416 check_function_exists(rsqrtf HAVE_RSQRTF)
417 check_function_exists(sqrtf HAVE_SQRTF)
419 include(CheckLibraryExists)
420 check_library_exists(m sqrt "" HAVE_LIBM)
421 check_library_exists(m cbrt "" HAVE_CBRT)
424 include(CheckTypeSize)
426 check_type_size("int" SIZEOF_INT)
427 check_type_size("long int" SIZEOF_LONG_INT)
428 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
429 check_type_size("off_t" SIZEOF_OFF_T)
430 check_type_size("void *" SIZEOF_VOIDP)
432 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
434 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
435 set(GMX_64_BIT FALSE)
436 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
438 include(TestBigEndian)
439 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
444 ########################################################################
445 # Find external packages #
446 ########################################################################
448 if(GMX_PREFER_STATIC_LIBS)
449 # On Linux .a is the static library suffix, on Mac OS X .lib can also
450 # be used, so we'll add both to the preference list.
451 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
452 if(SHARED_LIBS_DEFAULT)
453 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
454 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
455 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
456 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
457 set(SHARED_LIBS_DEFAULT OFF)
462 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
464 option(GMX_XML "Use libxml2 to parse xml files" ON)
466 find_package(LibXml2)
469 include_directories(${LIBXML2_INCLUDE_DIR})
470 set(PKG_XML libxml-2.0)
471 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
475 option(GMX_GSL "Add support for gsl" OFF)
480 include_directories(${GSL_INCLUDE_DIR})
486 option(GMX_X11 "Use X window system" OFF)
489 # X11 includes/libraries are only set in the ngmx subdirectory!
496 set(THREAD_MPI_LIB thread_mpi)
498 tmpi_get_source_list(THREAD_MPI_SRC CXX)
499 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
502 tmpi_get_source_list(THREAD_MPI_SRC CXX NOMPI)
503 endif(GMX_THREAD_MPI)
506 set(CUDA_BUILD_EMULATION OFF)
507 find_package(CUDA 3.1 REQUIRED)
508 add_definitions(-DGMX_OPENMM)
509 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
510 set(CUDA_VERBOSE_BUILD ON)
516 # now that we have detected the dependencies, do the second configure pass
521 find_library(ACCELERATE_FRAMEWORK Accelerate)
522 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
529 if(WIN32 AND NOT CYGWIN)
530 set(GMX_NATIVE_WINDOWS 1)
533 # only bother with finding git and using version.h if the source is a git repo
534 if(GMX_GIT_VERSION_INFO)
535 if (NOT SOURCE_IS_GIT_REPOSITORY)
537 "Cannot generate git version information from source tree not under git. "
538 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
540 # We need at least git v1.5.3 be able to parse git's date output. If not
541 # found or the version is too small, we can't generate version information.
544 # Find out the git version
545 if(GIT_FOUND AND NOT GIT_VERSION)
546 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
547 OUTPUT_VARIABLE _exec_out
548 OUTPUT_STRIP_TRAILING_WHITESPACE)
549 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
550 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
551 mark_as_advanced(GIT_VERSION)
554 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
556 "No compatible git version found (>= 1.5.3 required). "
557 "Won't be able to generate development version information. "
558 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
562 option(GMX_INTERNAL_BOOST "Use minimal internal version of boost" OFF)
563 if ( NOT GMX_INTERNAL_BOOST )
564 find_package( Boost 1.44.0 )
565 else ( NOT GMX_INTERNAL_BOOST )
566 set (Boost_FOUND FALSE)
567 endif( NOT GMX_INTERNAL_BOOST )
569 if(Boost_FOUND AND NOT Boost_VERSION VERSION_LESS "104400" )
570 include_directories(${Boost_INCLUDE_DIRS})
572 if(NOT BOOST_QUIETLY)
573 message("Boost >= 1.44 not found. Using minimal internal version. Not recommended if GROMACS is used as library!")
575 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
576 add_definitions( -DBOOST_NO_TYPEID ) #TYPEID not supported for minimal internal version (would add significant more code)
577 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
578 # (from share/template/)
579 # TODO: Reorder stuff such that INCL_INSTALL_DIR could be used here
580 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${GMX_INSTALL_PREFIX}include/gromacs/external/boost")
581 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
582 DESTINATION ${GMX_INSTALL_PREFIX}include/gromacs/external/boost
583 COMPONENT development)
585 set(BOOST_QUIETLY TRUE CACHE INTERNAL "")
588 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ON)
590 set(GMX_BUILD_UNITTESTS OFF)
591 endif (LIBXML2_FOUND)
592 mark_as_advanced(GMX_BUILD_UNITTESTS)
593 set(MEMORYCHECK_SUPPRESSIONS_FILE ${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp)
595 ########################################################################
596 # Generate development version info for cache
597 ########################################################################
598 # set(GEN_VERSION_INFO_INTERNAL "ON")
599 # include(gmxGenerateVersionString)
601 ########################################################################
602 # Our own GROMACS tests
603 ########################################################################
605 add_definitions( -DHAVE_CONFIG_H )
606 include_directories(${CMAKE_SOURCE_DIR}/src)
607 # Required for config.h, maybe should only be set in src/CMakeLists.txt
608 include_directories(${CMAKE_BINARY_DIR}/src)
609 # Required for gmx_header_config_gen.h to be found before installation
610 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
611 # Required for now to make old code compile
612 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
614 include(gmxTestInlineASM)
615 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
617 include(gmxSetBuildInformation)
618 gmx_set_build_information()
619 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
620 # The timestep counter headers do not include config.h
621 add_definitions(-DHAVE_RDTSCP)
622 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
624 include(gmxTestFloatFormat)
625 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
626 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
627 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
629 include(gmxTestLargeFiles)
630 gmx_test_large_files(GMX_LARGEFILES)
632 include(gmxTestSignal)
633 gmx_test_sigusr1(HAVE_SIGUSR1)
635 include(gmxTestInline)
636 gmx_test_inline(INLINE_KEYWORD)
638 include(gmxTestRestrict)
639 gmx_test_restrict(RESTRICT_KEYWORD)
641 include(gmxTestPipes)
642 gmx_test_pipes(HAVE_PIPES)
644 include(gmxTestIsfinite)
645 gmx_test_isfinite(HAVE_ISFINITE)
646 gmx_test__isfinite(HAVE__ISFINITE)
647 gmx_test__finite(HAVE__FINITE)
649 include(gmxTestCXX11)
650 gmx_test_cxx11(GMX_CXX11 CXX11_FLAG)
651 set(GROMACS_CXX_FLAGS "${CXX11_FLAG} ${GROMACS_CXX_FLAGS}")
652 if(CXX11_FLAG AND GMX_GPU)
653 #FIXME: add proper solution for progate all but cxx11 flag
654 set(CUDA_PROPAGATE_HOST_FLAGS no)
655 message(WARNING "Please manually add compiler flags to CUDA_NVCC_FLAGS. Automatic propogation temporary not working.")
659 gmx_test_xdr(GMX_SYSTEM_XDR)
660 if(NOT GMX_SYSTEM_XDR)
661 set(GMX_INTERNAL_XDR 1)
662 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
663 endif(NOT GMX_SYSTEM_XDR)
665 # Process nonbonded accelerated kernels settings
666 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
667 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
669 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
671 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
672 if(NOT GNU_SSE2_CFLAG)
673 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
674 endif(NOT GNU_SSE2_CFLAG)
676 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
677 if(NOT GNU_SSE2_CXXFLAG)
678 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
679 endif(NOT GNU_SSE2_CXXFLAG)
681 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
683 # Only test the include after we have tried to add the correct flag for SSE2 support
684 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
686 if(NOT HAVE_EMMINTRIN_H)
687 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
688 endif(NOT HAVE_EMMINTRIN_H)
690 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
691 # The user should not be able to set this orthogonally to the acceleration
693 if (NOT ACCELERATION_QUIETLY)
694 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
697 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
699 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
700 if (NOT GNU_SSE4_CFLAG)
701 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
702 endif(NOT GNU_SSE4_CFLAG)
703 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
704 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
705 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
706 # intrinsics when SSE2 support is enabled, so we try that instead.
707 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
708 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
710 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
711 if (NOT GNU_SSE4_CXXFLAG)
712 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
713 endif(NOT GNU_SSE4_CXXFLAG)
714 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
715 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
716 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
717 # intrinsics when SSE2 support is enabled, so we try that instead.
718 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
719 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
721 # This must come after we have added the -msse4.1 flag on some platforms.
722 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
724 if(NOT HAVE_SMMINTRIN_H)
725 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
726 endif(NOT HAVE_SMMINTRIN_H)
728 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
729 # The user should not be able to set this orthogonally to the acceleration
730 set(GMX_X86_SSE4_1 1)
732 if (NOT ACCELERATION_QUIETLY)
733 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
736 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
738 # Set the AVX compiler flag for both these choices!
740 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
741 if (NOT GNU_AVX_CFLAG)
742 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
743 endif (NOT GNU_AVX_CFLAG)
744 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
745 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
746 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
748 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
749 if (NOT GNU_AVX_CXXFLAG)
750 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
751 endif (NOT GNU_AVX_CXXFLAG)
752 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
753 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
754 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
756 # Set the FMA4 flags (MSVC doesn't require any)
757 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
758 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" GROMACS_C_FLAGS)
759 if (NOT GNU_FMA_CFLAG)
760 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
761 endif(NOT GNU_FMA_CFLAG)
762 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" GROMACS_C_FLAGS)
763 # No big deal if we do not have xop, so no point yelling warnings about it.
764 if (CMAKE_CXX_COMPILER_LOADED)
765 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" GROMACS_CXX_FLAGS)
766 if (NOT GNU_FMA_CXXFLAG)
767 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
768 endif (NOT GNU_FMA_CXXFLAG)
769 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" GROMACS_CXX_FLAGS)
770 # No big deal if we do not have xop, so no point yelling warnings about it.
774 # Only test the header after we have tried to add the flag for AVX support
775 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
777 if(NOT HAVE_IMMINTRIN_H)
778 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
779 endif(NOT HAVE_IMMINTRIN_H)
781 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
782 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
783 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
784 COMPILE_DEFINITIONS "${GROMACS_C_FLAGS}")
786 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
790 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
791 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
792 check_include_file(intrin.h HAVE_INTRIN_H ${GROMACS_C_FLAGS})
794 # The user should not be able to set this orthogonally to the acceleration
795 set(GMX_X86_SSE4_1 1)
798 # But just enable one of the choices internally...
799 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
800 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
801 set(GMX_X86_AVX_128_FMA 1)
802 if (NOT ACCELERATION_QUIETLY)
803 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
806 # If we are not doing AVX_128, it must be AVX_256...
807 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
808 set(GMX_X86_AVX_256 1)
809 if (NOT ACCELERATION_QUIETLY)
810 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
814 elseif(${GMX_CPU_ACCELERATION} STREQUAL "FORTRAN")
816 # Fortran is temporarily disabled while we push in nbNxN kernels.
817 # We need to fake it a bit here to avoid jenkins build errors!
818 # add_definitions(-DGMX_FORTRAN)
820 elseif(${GMX_CPU_ACCELERATION} STREQUAL "BLUEGENE")
821 # GMX_CPU_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
822 if (NOT ACCELERATION_QUIETLY)
823 message(STATUS "Configuring for BlueGene")
826 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
827 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
828 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
829 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
830 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
831 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
832 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
833 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
834 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
835 # Access to /etc/passwd is not available on the back end of BlueGene,
836 # despite being detected by CMake. This can cause linker warnings
837 # about harmless things in src/gmxlib/string2.h.
839 # The automatic testing for endianness does not work for the BlueGene cross-compiler
840 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
841 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
842 elseif(${GMX_CPU_ACCELERATION} STREQUAL "POWER6")
844 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
845 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
846 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
847 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
848 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
849 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
851 if(GMX_FORTRAN OR GMX_POWER6)
853 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).")
854 endif(GMX_THREAD_MPI)
855 enable_language(Fortran)
856 include(FortranCInterface)
857 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
858 if(extra_under_score)
860 endif(extra_under_score)
862 set(prefix "${prefix} ##")
865 set(suffix "## ${suffix}")
867 set(extrasuffix "${suffix}${extrasuffix}")
871 # Don't know if this is needed, but it can't hurt
872 set(extrasuffix "## ${extrasuffix}")
877 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
878 # The underscored versions are not currently used.
879 #set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
881 set(F77_FUNCDEF "${prefix} name ${suffix}")
882 #set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
884 else(GMX_FORTRAN OR GMX_POWER6)
885 set(F77_FUNCDEF "name ## _")
886 #set(F77_FUNCDEF_ "name ## _")
887 endif(GMX_FORTRAN OR GMX_POWER6)
889 # Process QM/MM Settings
890 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
891 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
892 set(GMX_QMMM_GAUSSIAN 1)
893 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
894 set(GMX_QMMM_MOPAC 1)
895 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
896 set(GMX_QMMM_GAMESS 1)
897 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
899 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
901 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
902 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
903 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
905 # Process FFT library settings - if not OpenMM build
906 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
909 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
916 if(GMX_BUILD_OWN_FFTW)
917 add_subdirectory(src/contrib/fftw)
919 find_package(FFTW COMPONENTS ${FFTW})
922 string(TOUPPER "${FFTW}" FFTW)
923 set(PKG_FFT "${${FFTW}_PKG}")
924 include_directories(${${FFTW}_INCLUDE_DIRS})
925 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
926 if(NOT ${FFTW}_FOUND)
927 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.")
932 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
933 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
936 if(NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND ${FFTW}_HAVE_AVX)
937 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
938 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
941 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
942 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
943 find_package(MKL REQUIRED)
944 include_directories(${MKL_INCLUDE_DIR})
945 set(FFT_LIBRARIES ${MKL_LIBRARIES})
946 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
951 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
952 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
953 # set(GMX_FFT_ACML 1)
954 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
955 MESSAGE(STATUS "Using internal FFT library - fftpack")
956 set(GMX_FFT_FFTPACK 1)
957 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
958 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
959 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
961 # enable threaded fftw3 if we've found it
962 if(FFTW3_THREADS OR FFTW3F_THREADS)
963 add_definitions(-DFFT5D_FFTW_THREADS)
966 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
967 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
968 # MKL has BLAS/LAPACK routines
969 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
970 if(GMX_EXTERNAL_BLAS)
972 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
974 set(BLAS_FIND_QUIETLY ON)
977 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
979 MESSAGE(STATUS "Using internal BLAS library")
980 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
983 endif(GMX_EXTERNAL_BLAS)
984 if(GMX_EXTERNAL_LAPACK)
986 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
987 else(GMX_LAPACK_USER)
988 set(LAPACK_FIND_QUIETLY ON)
991 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
993 MESSAGE(STATUS "Using internal LAPACK library")
994 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
996 endif(GMX_LAPACK_USER)
997 endif(GMX_EXTERNAL_LAPACK)
999 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1000 mark_as_advanced(GMX_EXTERNAL_BLAS)
1002 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1004 if(GMX_LOAD_PLUGINS)
1005 if(CYGWIN OR NOT WIN32)
1006 # Native Windows does not have, nor need dlopen
1007 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1008 include(gmxTestdlopen)
1009 gmx_test_dlopen(HAVE_DLOPEN)
1012 # so, should we use plug-ins?
1013 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1016 "Found the ability to use plug-ins when building shared libaries, "
1017 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1020 if(NOT GMX_VMD_PLUGIN_PATH)
1023 set(GMX_USE_PLUGINS ON)
1024 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1025 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1029 endif(GMX_LOAD_PLUGINS)
1030 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1032 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1033 if(NOT CMAKE_CROSSCOMPILING)
1034 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1036 message(STATUS "Building the man pages is not available when "
1037 "cross-compiling the developer version from git")
1040 #make sure source package contains all man pages
1041 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1042 message(FATAL_ERROR "Man pages are missing from source package.")
1045 mark_as_advanced(GMX_BUILD_MANPAGES)
1047 # Math and thread libraries must often come after all others when linking...
1049 list(APPEND GMX_EXTRA_LIBRARIES m)
1053 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1054 "Path to swindirect.h")
1055 include_directories(${COREWRAP_INCLUDE_DIR})
1058 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1059 # these are set after everything else
1060 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1061 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1063 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1064 "Flags used by the compiler during all build types" FORCE)
1065 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1066 "Flags used by the compiler during all build types" FORCE)
1067 set(CMAKE_EXE_LINKER_FLAGS
1068 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1069 CACHE STRING "Linker flags for creating executables" FORCE)
1070 set(CMAKE_SHARED_LINKER_FLAGS
1071 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1072 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1073 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1076 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1077 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1078 unset(OpenMP_C_FLAGS CACHE)
1079 unset(OpenMP_CXX_FLAGS CACHE)
1081 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
1082 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
1085 ######################################
1086 # Output compiler and CFLAGS used
1087 ######################################
1088 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1089 if (CMAKE_CXX_COMPILER_LOADED)
1090 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1093 ########################################################################
1094 # Specify install locations and which subdirectories to process #
1095 ########################################################################
1096 if ( NOT DEFINED GMXLIB )
1099 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1100 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1101 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1102 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1103 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1105 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1107 ##################################################################
1108 # Shared library settings
1109 ##################################################################
1110 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1111 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1112 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1113 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1114 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1116 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
1117 set(CMAKE_INSTALL_NAME_DIR "@rpath")
1118 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../lib")
1120 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
1124 #COPYING file: Only necessary for binary distributions.
1125 #Simpler to always install.
1126 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1128 add_subdirectory(doxygen)
1129 add_subdirectory(share)
1130 add_subdirectory(src)
1131 add_subdirectory(scripts)
1133 # issue GPU acceleration/CUDA-related warning or error if GMX_GPU was set
1134 # Auto and NVIDIA GPUs were detected.
1135 if (CUDA_NOTFOUND_AUTO AND NOT GMX_GPU_DETECTION_DONE)
1136 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1137 unset(CUDA_NOTFOUND_AUTO)
1138 unset(CUDA_NOTFOUND_MESSAGE)
1140 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1142 #######################
1144 #######################
1146 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1147 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1149 ###########################
1150 ADD_CUSTOM_TARGET(uninstall
1151 "${CMAKE_COMMAND}" -P
1152 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1153 ###########################
1155 ########################################################################
1157 ########################################################################
1160 mark_as_advanced(BUILD_TESTING)
1163 add_subdirectory(tests)