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
7 mark_as_advanced(DART_ROOT)
9 # PROJECT_VERSION should have the following structure:
10 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
12 # The "-dev" suffix is important to keep because it makes possible to distinguish
13 # between a build from official release and a build from git release branch on a
14 # machine with no git.
16 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
17 set(PROJECT_VERSION "5.0-dev")
18 set(CUSTOM_VERSION_STRING ""
19 CACHE STRING "Custom version string (if empty, use hard-coded default)")
20 mark_as_advanced(CUSTOM_VERSION_STRING)
21 if (CUSTOM_VERSION_STRING)
22 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
23 endif (CUSTOM_VERSION_STRING)
25 # It is a bit irritating, but this has to be set separately for now!
26 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
27 SET(CPACK_PACKAGE_VERSION_MINOR "6")
28 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
31 # Cmake modules/macros are in a subdirectory to keep this file cleaner
32 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
34 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
35 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
38 if(NOT CMAKE_BUILD_TYPE)
39 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
40 endif(NOT CMAKE_BUILD_TYPE)
45 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
46 set(CPACK_PACKAGE_VENDOR "gromacs.org")
47 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
48 set(CPACK_SET_DESTDIR "ON")
49 set(CPACK_INCLUDE_TOPLEVEL_DIRECTORY 0)
50 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
51 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
52 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt")
53 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
55 #must come after all cpack settings!
58 ########################################################################
59 # Check and warn if cache generated on a different host is being reused
60 ########################################################################
62 execute_process(COMMAND hostname
63 OUTPUT_VARIABLE TMP_HOSTNAME
64 OUTPUT_STRIP_TRAILING_WHITESPACE)
65 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
67 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
68 is being reused! This could lead to inconsitencies; therefore, it is
69 recommended to regenerate the cache!")
71 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
72 "Hostname of the machine where the cache was generated.")
75 ########################################################################
76 # Fix stupid flags on Windows
77 ########################################################################
78 SET(SHARED_LIBS_DEFAULT ON)
79 IF( WIN32 AND NOT CYGWIN)
80 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
81 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
82 SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows
84 IF (GMX_PREFER_STATIC_LIBS)
85 #Only setting Debug and Release flags. Others configurations current not used.
86 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
87 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
88 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
89 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
90 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
91 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
92 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
93 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
96 #Workaround for cmake bug 13174. Replace deprecated options.
97 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
98 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
99 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
101 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
102 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
103 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
104 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
106 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
107 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
111 ########################################################################
112 # User input options #
113 ########################################################################
114 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
115 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
116 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
117 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
118 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
119 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
120 mark_as_advanced(GMX_POWERPC_INVSQRT)
121 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
122 mark_as_advanced(GMX_FAHCORE)
123 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
124 set(GMX_ACCELERATION "auto"
125 CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran")
127 set(GMX_FFT_LIBRARY "fftw3"
128 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
129 option(GMX_DISABLE_FFTW_MEASURE
130 "Do not optimize FFTW setups (not needed with SSE)" OFF)
131 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
132 set(GMX_QMMM_PROGRAM "none"
133 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
134 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
135 mark_as_advanced(GMX_BROKEN_CALLOC)
136 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
137 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
138 mark_as_advanced(GMX_MPI_IN_PLACE)
139 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
140 mark_as_advanced(GMX_LOAD_PLUGINS)
143 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
144 mark_as_advanced(GMX_IA32_ASM)
145 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
146 mark_as_advanced(GMX_X86_64_ASM)
148 option(GMX_OPENMP "Enable OpenMP-based mutithreading. " ON)
150 option(USE_VERSION_H "Generate development version string/information" ON)
151 mark_as_advanced(USE_VERSION_H)
153 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)
155 if(UNIX AND NOT APPLE)
156 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer \".a\" static archives (NOTE: this is enabled only for UNIX (excluding APPLE) platforms but it might not always work!" OFF)
157 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
161 ######################################################################
163 # these need ot be done early (before further tests).
164 #####################################################################
166 # cmake/Check{C,CXX}CompilerFlag.cmake are lifted from CMake git next
167 # branch (proposed for v2.8.9) to be able to detect invalid options
168 # with the Intel Compilers.
169 # Remove these files from the source tree when a CMake version that
170 # includes the features in question becomes required.
171 include(CheckCCompilerFlag)
172 include(CheckCXXCompilerFlag)
178 ########################################################################
179 # Set up binary and library suffixing
180 ########################################################################
181 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
182 set(GMX_LIBS_SUFFIX ""
183 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
184 if (GMX_DEFAULT_SUFFIX)
185 set(GMX_BINARY_SUFFIX "")
186 set(GMX_LIBS_SUFFIX "")
188 set(GMX_BINARY_SUFFIX "_mpi")
189 set(GMX_LIBS_SUFFIX "_mpi")
192 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
193 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
196 set (GMX_BINARY_SUFFIX "-gpu")
197 set (GMX_LIBS_SUFFIX "_gpu")
199 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
200 if (NOT SUFFIX_QUIETLY)
201 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
202 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
203 endif (NOT SUFFIX_QUIETLY)
204 else(GMX_DEFAULT_SUFFIX)
205 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
206 if (NOT SUFFIX_QUIETLY)
207 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
208 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
209 endif (NOT SUFFIX_QUIETLY)
210 endif(GMX_DEFAULT_SUFFIX)
211 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
215 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
217 if(GMX_SOFTWARE_INVSQRT)
218 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
219 endif(GMX_SOFTWARE_INVSQRT)
220 if(GMX_POWERPC_INVSQRT)
221 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
222 endif(GMX_POWERPC_INVSQRT)
224 ########################################################################
225 #Process MPI settings
226 ########################################################################
227 include(gmxManageMPI)
229 #######################################################################
230 # Check for options incompatible with OpenMM build #
231 #######################################################################
233 # we'll use the built-in fft to avoid unnecessary dependencies
234 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
235 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
236 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
237 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
238 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
241 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
244 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
245 set(GMX_THREAD_MPI OFF CACHE BOOL
246 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
247 endif(GMX_THREAD_MPI)
249 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
250 set(GMX_OPENMP OFF CACHE BOOL
251 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
253 if(GMX_SOFTWARE_INVSQRT)
254 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
255 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
256 endif(GMX_SOFTWARE_INVSQRT)
257 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
258 if(NOT GMX_ACCELERATION STREQUAL "NONE")
259 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
260 set(GMX_ACCELERATION "none" CACHE STRING
261 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
264 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
267 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
269 # mark as advanced the unused variables
270 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
271 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
273 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
274 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
278 ########################################################################
279 # Basic system tests (standard libraries, headers, functions, types) #
280 ########################################################################
281 include(CheckIncludeFiles)
282 check_include_files(unistd.h HAVE_UNISTD_H)
283 check_include_files(pwd.h HAVE_PWD_H)
284 check_include_files(pthread.h HAVE_PTHREAD_H)
285 check_include_files(dirent.h HAVE_DIRENT_H)
286 check_include_files(regex.h HAVE_REGEX_H)
287 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
288 check_include_files(sys/time.h HAVE_SYS_TIME_H)
289 check_include_files(io.h HAVE_IO_H)
292 include(CheckFunctionExists)
293 check_function_exists(strdup HAVE_STRDUP)
294 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
295 check_function_exists(memalign HAVE_MEMALIGN)
296 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
297 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
298 check_function_exists(fsync HAVE_FSYNC)
299 check_function_exists(_fileno HAVE__FILENO)
300 check_function_exists(fileno HAVE_FILENO)
301 check_function_exists(_commit HAVE__COMMIT)
302 check_function_exists(lstat HAVE_LSTAT)
303 check_function_exists(sigaction HAVE_SIGACTION)
305 include(CheckLibraryExists)
306 check_library_exists(m sqrt "" HAVE_LIBM)
307 check_library_exists(m cbrt "" HAVE_CBRT)
310 include(CheckTypeSize)
312 check_type_size("int" SIZEOF_INT)
313 check_type_size("long int" SIZEOF_LONG_INT)
314 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
315 check_type_size("off_t" SIZEOF_OFF_T)
316 check_type_size("void *" SIZEOF_VOIDP)
318 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
320 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
321 set(GMX_64_BIT FALSE)
322 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
324 # Check for some basic types that we *need*, so set these to int if they are not present
325 check_type_size(uid_t uid_t)
332 check_type_size(gid_t gid_t)
339 check_type_size(size_t size_t)
346 check_type_size(off_t off_t)
353 include(TestBigEndian)
354 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
359 ########################################################################
360 # Find external packages #
361 ########################################################################
362 if(UNIX AND NOT APPLE)
363 if(GMX_PREFER_STATIC_LIBS)
364 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
365 if(BUILD_SHARED_LIBS)
366 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
367 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Enable shared libraries (can be problematic with MPI, Windows)" FORCE)
372 option(GMX_XML "Use libxml2 to parse xml files" ON)
374 find_package(LibXml2)
377 include_directories(${LIBXML2_INCLUDE_DIR})
378 set(PKG_XML libxml-2.0)
379 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
383 option(GMX_GSL "Add support for gsl" OFF)
388 include_directories(${GSL_INCLUDE_DIR})
394 option(GMX_X11 "Use X window system" OFF)
397 # X11 includes/libraries are only set in the ngmx subdirectory!
404 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
406 set(THREAD_MPI_LIB thread_mpi)
408 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
409 endif(GMX_THREAD_MPI)
412 set(CUDA_BUILD_EMULATION OFF)
413 find_package(CUDA 3.1 REQUIRED)
414 add_definitions(-DGMX_OPENMM)
415 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
416 set(CUDA_VERBOSE_BUILD ON)
422 find_package(OpenMP REQUIRED)
423 set(GROMACS_C_FLAGS "${OpenMP_C_FLAGS} ${GROMACS_C_FLAGS}")
424 set(GROMACS_CXX_FLAGS "${OpenMP_CXX_FLAGS} ${GROMACS_CXX_FLAGS}")
425 add_definitions(-DGMX_OPENMP)
429 find_library(ACCELERATE_FRAMEWORK Accelerate)
430 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
437 if(WIN32 AND NOT CYGWIN)
438 set(GMX_NATIVE_WINDOWS 1)
441 # only bother with finding git and using version.h if the source is a git repo
442 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
444 # We need at least git v1.5.3 be able to parse git's date output. If not
445 # found or the version is too small, we can't generate version information.
448 # Find out the git version
449 if(GIT_FOUND AND NOT GIT_VERSION)
450 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
451 OUTPUT_VARIABLE _exec_out
452 OUTPUT_STRIP_TRAILING_WHITESPACE)
453 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
454 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
455 mark_as_advanced(GIT_VERSION)
458 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
459 message("No compatible git version found, won't be able to generate proper development version information.")
460 set(USE_VERSION_H OFF)
464 set(USE_VERSION_H OFF)
467 option(GMX_INTERNAL_BOOST "Use minimal internal version of boost" OFF)
468 if ( NOT GMX_INTERNAL_BOOST )
469 find_package( Boost 1.36.0 )
470 else ( NOT GMX_INTERNAL_BOOST )
471 set (Boost_FOUND FALSE)
472 endif( NOT GMX_INTERNAL_BOOST )
475 include_directories(${Boost_INCLUDE_DIRS})
477 message("Boost >= 1.36 not found. Using minimal internal version. Not recommended if GROMACS is used as library!")
478 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
479 add_definitions( -DBOOST_NO_TYPEID ) #TYPEID not supported for minimal internal version (would add significant more code)
480 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
481 # (from share/template/)
482 # TODO: Reorder stuff such that INCL_INSTALL_DIR could be used here
483 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${CMAKE_INSTALL_PREFIX}/include/gromacs/external/boost")
484 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
485 DESTINATION ${CMAKE_INSTALL_PREFIX}/include/gromacs/external/boost
486 COMPONENT development)
490 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ON)
492 set(GMX_BUILD_UNITTESTS OFF)
493 endif (LIBXML2_FOUND)
494 mark_as_advanced(GMX_BUILD_UNITTESTS)
495 set(MEMORYCHECK_SUPPRESSIONS_FILE ${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp)
497 find_package(Doxygen)
499 ########################################################################
500 # Generate development version info for cache
501 ########################################################################
502 # set(GEN_VERSION_INFO_INTERNAL "ON")
503 # include(gmxGenerateVersionString)
505 ########################################################################
506 # Our own GROMACS tests
507 ########################################################################
509 add_definitions( -DHAVE_CONFIG_H )
510 include_directories(${CMAKE_SOURCE_DIR}/src)
511 # Required for config.h, maybe should only be set in src/CMakeLists.txt
512 include_directories(${CMAKE_BINARY_DIR}/src)
513 # Required for now to make old code compile
514 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
516 include(gmxCheckBuildUserTime)
517 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
519 include(gmxTestFloatFormat)
520 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
521 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
522 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
524 include(gmxTestLargeFiles)
525 gmx_test_large_files(GMX_LARGEFILES)
526 check_function_exists(fseeko HAVE_FSEEKO)
528 include(gmxTestSignal)
529 gmx_test_sigusr1(HAVE_SIGUSR1)
531 include(gmxTestInline)
532 gmx_test_inline(INLINE_KEYWORD)
534 include(gmxTestPipes)
535 gmx_test_pipes(HAVE_PIPES)
537 include(gmxTestIsfinite)
538 gmx_test_isfinite(HAVE_ISFINITE)
539 gmx_test__isfinite(HAVE__ISFINITE)
540 gmx_test__finite(HAVE__FINITE)
542 include(gmxTestCXX11)
543 gmx_test_cxx11(GMX_CXX11 CXX11_FLAG)
544 set(GROMACS_CXX_FLAGS "${CXX11_FLAG} ${GROMACS_CXX_FLAGS}")
546 # turn on SSE if supported with reasonable defaults.
547 if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
548 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)" OR CYGWIN)
550 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
552 # Determine the assembler/compiler to use
554 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
556 endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
559 gmx_test_xdr(GMX_SYSTEM_XDR)
560 if(NOT GMX_SYSTEM_XDR)
561 set(GMX_INTERNAL_XDR 1)
562 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
563 endif(NOT GMX_SYSTEM_XDR)
565 # Process nonbonded accelerated kernels settings
566 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
567 if(${GMX_ACCELERATION} STREQUAL "NONE")
569 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
572 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
574 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
577 if( WIN32 AND NOT CYGWIN )
578 option(GMX_ASM_USEASM_NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
580 option(GMX_ASM_USEASM_NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
582 mark_as_advanced(GMX_ASM_USEASM_NASM)
585 # for 32-bit compiles, we might need to turn on sse
586 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
588 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
590 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
592 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
594 endif (NOT GMX_64_BIT)
602 elseif(GMX_X86_64_ASM)
604 set(GMX_X86_64_SSE2 1)
606 set(GMX_X86_64_SSE 1)
610 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
612 #these are switch on by default sometimes
614 set(GMX_GMX_X86_64_ASM 0)
615 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
616 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
617 message(STATUS "Configuring for BlueGene")
619 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
620 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
621 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
622 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
623 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
624 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
625 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
626 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
627 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
628 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
630 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
631 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
632 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
634 set(DISABLE_WATERWATER_NLIST 1)
635 set(DISABLE_WATER_NLIST 1)
636 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
637 check_include_files(altivec.h HAVE_ALTIVEC_H)
639 set(GMX_PPC_ALTIVEC 1)
640 endif(HAVE_ALTIVEC_H)
641 else(${GMX_ACCELERATION} STREQUAL "NONE")
642 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of auto, none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
643 endif(${GMX_ACCELERATION} STREQUAL "NONE")
645 if(GMX_FORTRAN OR GMX_POWER6)
647 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).")
648 endif(GMX_THREAD_MPI)
649 enable_language(Fortran)
650 include(FortranCInterface)
651 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
652 if(extra_under_score)
654 endif(extra_under_score)
656 set(prefix "${prefix} ##")
659 set(suffix "## ${suffix}")
661 set(extrasuffix "${suffix}${extrasuffix}")
665 # Don't know if this is needed, but it can't hurt
666 set(extrasuffix "## ${extrasuffix}")
671 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
672 # The underscored versions are not currently used.
673 #set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
675 set(F77_FUNCDEF "${prefix} name ${suffix}")
676 #set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
678 else(GMX_FORTRAN OR GMX_POWER6)
679 set(F77_FUNCDEF "name ## _")
680 #set(F77_FUNCDEF_ "name ## _")
681 endif(GMX_FORTRAN OR GMX_POWER6)
683 # Process QM/MM Settings
684 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
685 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
686 set(GMX_QMMM_GAUSSIAN 1)
687 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
688 set(GMX_QMMM_MOPAC 1)
689 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
690 set(GMX_QMMM_GAMESS 1)
691 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
693 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
695 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
696 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
697 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
699 # Process FFT library settings - if not OpenMM build
700 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
703 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
705 find_package(FFTW 3 COMPONENTS fftw)
707 find_package(FFTW 3 COMPONENTS fftwf)
710 MESSAGE(FATAL_ERROR "Cannot find FFTW3 (with correct precision - libfftw3f for single precision GROMACS or libfftw3 for double precision GROMACS). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
711 endif(NOT FFTW_FOUND)
712 include_directories(${FFTW_INCLUDE_DIRS})
713 set(FFT_LIBRARIES ${FFTW_LIBRARIES})
714 set(PKG_FFT "${FFTW_PKG}")
718 if (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
719 message(WARNING "The fftw library found is compiled without SSE support, which makes it slow. Consider recompiling it or contact your admin")
720 endif (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
722 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
723 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
724 find_package(MKL REQUIRED)
725 include_directories(${MKL_INCLUDE_DIR})
726 set(FFT_LIBRARIES ${MKL_LIBRARIES})
727 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
732 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
733 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
734 # set(GMX_FFT_ACML 1)
735 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
736 MESSAGE(STATUS "Using internal FFT library - fftpack")
737 set(GMX_FFT_FFTPACK 1)
738 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
739 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
740 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
742 # MKL has BLAS/LAPACK routines
743 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
744 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
745 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
746 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
747 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in")
748 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
749 if(GMX_EXTERNAL_BLAS)
750 #FindBLAS needs Fortran
751 enable_language(Fortran)
753 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
755 find_package(BLAS REQUIRED)
756 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
758 endif(GMX_EXTERNAL_BLAS)
759 if(GMX_EXTERNAL_LAPACK)
760 #FindLAPACK needs Fortran
761 enable_language(Fortran)
763 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
764 else(GMX_LAPACK_USER)
765 find_package(LAPACK REQUIRED)
766 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
767 endif(GMX_LAPACK_USER)
768 endif(GMX_EXTERNAL_LAPACK)
769 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
770 mark_as_advanced(GMX_EXTERNAL_LAPACK)
771 mark_as_advanced(GMX_EXTERNAL_BLAS)
773 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
774 set(GMX_VMD_PLUGIN_PATH)
775 mark_as_advanced(GMX_VMD_PLUGIN_PATH)
778 if(CYGWIN OR NOT WIN32)
779 # Native Windows does not have, nor need dlopen
780 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
781 include(gmxTestdlopen)
782 gmx_test_dlopen(HAVE_DLOPEN)
787 # Test for unsuitable versions of VMD
789 if(VMD_FOUND AND NOT GMX_VMD_PLUGIN_PATH)
790 message(STATUS "Checking for suitable VMD version")
791 exec_program(${VMD_EXECUTABLE}
793 OUTPUT_VARIABLE VMD_HELP
794 RETURN_VALUE VMD_EXEC_RETURN)
796 if(VMD_EXEC_RETURN EQUAL 0)
797 # This is the accepted idiom for subexpression matching, unfortunately
798 string(REGEX REPLACE ".*VMD for .*, version ([0-9]+\\.[0-9]*\\.?[0-9]*).*" "\\1" VMD_VERSION ${VMD_HELP})
799 string(REGEX REPLACE ".*VMD for (.*), version .*" "\\1" VMD_ARCH ${VMD_HELP})
801 if(VMD_VERSION VERSION_LESS "1.8")
802 MESSAGE(WARNING "Found VMD version ${VMD_VERSION}, but GROMACS needs at least 1.8")
803 unset(VMD_EXECUTABLE)
806 message(STATUS "VMD version ${VMD_VERSION} is suitable")
807 if(DEFINED ENV{VMDDIR})
808 # This permits GROMACS to avoid hard-coding a fall-back
809 # path that it can tell right now would be useless.
810 set(GMX_VMD_PLUGIN_PATH "$ENV{VMDDIR}/plugins/${VMD_ARCH}/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
812 set(GMX_VMD_PLUGIN_PATH "/usr/local/lib/vmd/plugins/*/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
823 # so, should we use plug-ins?
824 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
826 MESSAGE(STATUS "Found the ability to use plug-ins when building shared libaries, so will compile to use plug-ins (e.g. to read VMD-supported file formats).")
827 endif(NOT VMD_QUIETLY)
828 set(GMX_USE_PLUGINS ON)
829 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
830 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
834 endif(GMX_LOAD_PLUGINS)
835 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
837 # Math and thread libraries must often come after all others when linking...
839 list(APPEND GMX_EXTRA_LIBRARIES m)
843 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
844 "Path to swindirect.h")
845 include_directories(${COREWRAP_INCLUDE_DIR})
848 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
849 # these are set after everything else
850 if (NOT DEFINED GROMACS_C_FLAGS_SET)
851 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
853 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
854 "Flags used by the compiler during all build types" FORCE)
855 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
856 "Flags used by the compiler during all build types" FORCE)
857 set(CMAKE_EXE_LINKER_FLAGS
858 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
859 CACHE STRING "Linker flags" FORCE)
860 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
862 ########################################################################
863 # Specify install locations and which subdirectories to process #
864 ########################################################################
865 if ( DEFINED GMXLIB )
866 set(LIB_INSTALL_DIR "${CMAKE_INSTALL_PREFIX}/${GMXLIB}")
868 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
870 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
871 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
872 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
873 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
875 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
877 ##################################################################
878 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
879 ##################################################################
880 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
881 set(CMAKE_SKIP_BUILD_RPATH FALSE)
882 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
883 set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}")
884 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
887 add_subdirectory(share)
888 add_subdirectory(man)
889 add_subdirectory(src)
890 add_subdirectory(scripts)
892 #######################
894 #######################
896 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
897 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
899 ###########################
900 ADD_CUSTOM_TARGET(uninstall
901 "${CMAKE_COMMAND}" -P
902 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
903 ###########################
905 ########################################################################
906 # Doxygen configuration
907 ########################################################################
909 FILE(GLOB NB_KERNEL_DIRS src/gromacs/gmxlib/nonbonded/nb_kernel_*/)
910 LIST(REMOVE_ITEM NB_KERNEL_DIRS
911 ${CMAKE_SOURCE_DIR}/src/gromacs/gmxlib/nonbonded/nb_kernel_c)
912 FOREACH(NB_KERNEL_DIR ${NB_KERNEL_DIRS})
913 SET(NB_KERNEL_DIRS_TO_IGNORE_IN_DOXYGEN
914 "${NB_KERNEL_DIRS_TO_IGNORE_IN_DOXYGEN} \\\n ${NB_KERNEL_DIR}")
915 ENDFOREACH(NB_KERNEL_DIR)
916 CONFIGURE_FILE(${CMAKE_SOURCE_DIR}/Doxyfile.cmakein
917 ${CMAKE_BINARY_DIR}/Doxyfile)
918 CONFIGURE_FILE(${CMAKE_SOURCE_DIR}/Doxyfile-lib.cmakein
919 ${CMAKE_BINARY_DIR}/Doxyfile-lib)
920 CONFIGURE_FILE(${CMAKE_SOURCE_DIR}/Doxyfile-user.cmakein
921 ${CMAKE_BINARY_DIR}/Doxyfile-user)
922 add_custom_target(doc
923 ${DOXYGEN_EXECUTABLE} ${CMAKE_CURRENT_BINARY_DIR}/Doxyfile
924 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
925 COMMENT "Generating full documentation with Doxygen" VERBATIM)
926 add_custom_target(doc-user
927 ${DOXYGEN_EXECUTABLE} ${CMAKE_CURRENT_BINARY_DIR}/Doxyfile-user
928 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
929 COMMENT "Generating user documentation with Doxygen" VERBATIM)
930 add_custom_target(doc-lib
931 ${DOXYGEN_EXECUTABLE} ${CMAKE_CURRENT_BINARY_DIR}/Doxyfile-lib
932 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
933 COMMENT "Generating libary documentation with Doxygen" VERBATIM)
934 endif (DOXYGEN_FOUND)
937 ########################################################################
939 ########################################################################
942 mark_as_advanced(BUILD_TESTING)
945 add_subdirectory(tests)