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
83 # This makes windows.h not declare min/max as macros that would break
84 # C++ code using std::min/std::max.
85 add_definitions(-DNOMINMAX)
87 IF (GMX_PREFER_STATIC_LIBS)
88 #Only setting Debug and Release flags. Others configurations current not used.
89 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
90 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
91 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
92 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
93 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
94 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
95 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
96 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
99 #Workaround for cmake bug 13174. Replace deprecated options.
100 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
101 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
102 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
104 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
105 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
106 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
107 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
109 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
110 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
114 ########################################################################
115 # User input options #
116 ########################################################################
117 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
118 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
119 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
120 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
121 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
122 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
123 mark_as_advanced(GMX_POWERPC_INVSQRT)
124 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
125 mark_as_advanced(GMX_FAHCORE)
126 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
127 set(GMX_ACCELERATION "auto"
128 CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran")
130 set(GMX_FFT_LIBRARY "fftw3"
131 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
132 option(GMX_DISABLE_FFTW_MEASURE
133 "Do not optimize FFTW setups (not needed with SSE)" OFF)
134 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
135 set(GMX_QMMM_PROGRAM "none"
136 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
137 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
138 mark_as_advanced(GMX_BROKEN_CALLOC)
139 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
140 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
141 mark_as_advanced(GMX_MPI_IN_PLACE)
142 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
143 mark_as_advanced(GMX_LOAD_PLUGINS)
146 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
147 mark_as_advanced(GMX_IA32_ASM)
148 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
149 mark_as_advanced(GMX_X86_64_ASM)
151 option(GMX_OPENMP "Enable OpenMP-based mutithreading. " ON)
153 option(USE_VERSION_H "Generate development version string/information" ON)
154 mark_as_advanced(USE_VERSION_H)
156 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)
158 if(UNIX AND NOT APPLE)
159 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)
160 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
164 ######################################################################
166 # these need ot be done early (before further tests).
167 #####################################################################
169 # cmake/Check{C,CXX}CompilerFlag.cmake are lifted from CMake git next
170 # branch (proposed for v2.8.9) to be able to detect invalid options
171 # with the Intel Compilers.
172 # Remove these files from the source tree when a CMake version that
173 # includes the features in question becomes required.
174 include(CheckCCompilerFlag)
175 include(CheckCXXCompilerFlag)
181 ########################################################################
182 # Set up binary and library suffixing
183 ########################################################################
184 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
185 set(GMX_LIBS_SUFFIX ""
186 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
187 if (GMX_DEFAULT_SUFFIX)
188 set(GMX_BINARY_SUFFIX "")
189 set(GMX_LIBS_SUFFIX "")
191 set(GMX_BINARY_SUFFIX "_mpi")
192 set(GMX_LIBS_SUFFIX "_mpi")
195 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
196 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
199 set (GMX_BINARY_SUFFIX "-gpu")
200 set (GMX_LIBS_SUFFIX "_gpu")
202 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
203 if (NOT SUFFIX_QUIETLY)
204 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
205 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
206 endif (NOT SUFFIX_QUIETLY)
207 else(GMX_DEFAULT_SUFFIX)
208 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
209 if (NOT SUFFIX_QUIETLY)
210 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
211 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
212 endif (NOT SUFFIX_QUIETLY)
213 endif(GMX_DEFAULT_SUFFIX)
214 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
218 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
220 if(GMX_SOFTWARE_INVSQRT)
221 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
222 endif(GMX_SOFTWARE_INVSQRT)
223 if(GMX_POWERPC_INVSQRT)
224 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
225 endif(GMX_POWERPC_INVSQRT)
227 ########################################################################
228 #Process MPI settings
229 ########################################################################
230 include(gmxManageMPI)
232 #######################################################################
233 # Check for options incompatible with OpenMM build #
234 #######################################################################
236 # we'll use the built-in fft to avoid unnecessary dependencies
237 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
238 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
239 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
240 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
241 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
244 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
247 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
248 set(GMX_THREAD_MPI OFF CACHE BOOL
249 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
250 endif(GMX_THREAD_MPI)
252 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
253 set(GMX_OPENMP OFF CACHE BOOL
254 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
256 if(GMX_SOFTWARE_INVSQRT)
257 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
258 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
259 endif(GMX_SOFTWARE_INVSQRT)
260 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
261 if(NOT GMX_ACCELERATION STREQUAL "NONE")
262 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
263 set(GMX_ACCELERATION "none" CACHE STRING
264 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
267 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
270 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
272 # mark as advanced the unused variables
273 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
274 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
276 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
277 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
281 ########################################################################
282 # Basic system tests (standard libraries, headers, functions, types) #
283 ########################################################################
284 include(CheckIncludeFiles)
285 check_include_files(unistd.h HAVE_UNISTD_H)
286 check_include_files(pwd.h HAVE_PWD_H)
287 check_include_files(pthread.h HAVE_PTHREAD_H)
288 check_include_files(dirent.h HAVE_DIRENT_H)
289 check_include_files(regex.h HAVE_REGEX_H)
290 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
291 check_include_files(sys/time.h HAVE_SYS_TIME_H)
292 check_include_files(io.h HAVE_IO_H)
295 include(CheckFunctionExists)
296 check_function_exists(strdup HAVE_STRDUP)
297 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
298 check_function_exists(memalign HAVE_MEMALIGN)
299 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
300 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
301 check_function_exists(fsync HAVE_FSYNC)
302 check_function_exists(_fileno HAVE__FILENO)
303 check_function_exists(fileno HAVE_FILENO)
304 check_function_exists(_commit HAVE__COMMIT)
305 check_function_exists(lstat HAVE_LSTAT)
306 check_function_exists(sigaction HAVE_SIGACTION)
308 include(CheckLibraryExists)
309 check_library_exists(m sqrt "" HAVE_LIBM)
310 check_library_exists(m cbrt "" HAVE_CBRT)
313 include(CheckTypeSize)
315 check_type_size("int" SIZEOF_INT)
316 check_type_size("long int" SIZEOF_LONG_INT)
317 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
318 check_type_size("off_t" SIZEOF_OFF_T)
319 check_type_size("void *" SIZEOF_VOIDP)
321 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
323 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
324 set(GMX_64_BIT FALSE)
325 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
327 include(TestBigEndian)
328 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
333 ########################################################################
334 # Find external packages #
335 ########################################################################
336 if(UNIX AND NOT APPLE)
337 if(GMX_PREFER_STATIC_LIBS)
338 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
339 if(BUILD_SHARED_LIBS)
340 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
341 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Enable shared libraries (can be problematic with MPI, Windows)" FORCE)
346 option(GMX_XML "Use libxml2 to parse xml files" ON)
348 find_package(LibXml2)
351 include_directories(${LIBXML2_INCLUDE_DIR})
352 set(PKG_XML libxml-2.0)
353 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
357 option(GMX_GSL "Add support for gsl" OFF)
362 include_directories(${GSL_INCLUDE_DIR})
368 option(GMX_X11 "Use X window system" OFF)
371 # X11 includes/libraries are only set in the ngmx subdirectory!
378 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
381 set(THREAD_MPI_LIB thread_mpi)
383 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
384 endif(GMX_THREAD_MPI)
387 set(CUDA_BUILD_EMULATION OFF)
388 find_package(CUDA 3.1 REQUIRED)
389 add_definitions(-DGMX_OPENMM)
390 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
391 set(CUDA_VERBOSE_BUILD ON)
397 find_package(OpenMP REQUIRED)
398 set(GROMACS_C_FLAGS "${OpenMP_C_FLAGS} ${GROMACS_C_FLAGS}")
399 set(GROMACS_CXX_FLAGS "${OpenMP_CXX_FLAGS} ${GROMACS_CXX_FLAGS}")
400 add_definitions(-DGMX_OPENMP)
404 find_library(ACCELERATE_FRAMEWORK Accelerate)
405 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
412 if(WIN32 AND NOT CYGWIN)
413 set(GMX_NATIVE_WINDOWS 1)
416 # only bother with finding git and using version.h if the source is a git repo
417 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
419 # We need at least git v1.5.3 be able to parse git's date output. If not
420 # found or the version is too small, we can't generate version information.
423 # Find out the git version
424 if(GIT_FOUND AND NOT GIT_VERSION)
425 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
426 OUTPUT_VARIABLE _exec_out
427 OUTPUT_STRIP_TRAILING_WHITESPACE)
428 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
429 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
430 mark_as_advanced(GIT_VERSION)
433 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
434 message("No compatible git version found, won't be able to generate proper development version information.")
435 set(USE_VERSION_H OFF)
439 set(USE_VERSION_H OFF)
442 option(GMX_INTERNAL_BOOST "Use minimal internal version of boost" OFF)
443 if ( NOT GMX_INTERNAL_BOOST )
444 find_package( Boost 1.36.0 )
445 else ( NOT GMX_INTERNAL_BOOST )
446 set (Boost_FOUND FALSE)
447 endif( NOT GMX_INTERNAL_BOOST )
450 include_directories(${Boost_INCLUDE_DIRS})
452 message("Boost >= 1.36 not found. Using minimal internal version. Not recommended if GROMACS is used as library!")
453 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
454 add_definitions( -DBOOST_NO_TYPEID ) #TYPEID not supported for minimal internal version (would add significant more code)
455 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
456 # (from share/template/)
457 # TODO: Reorder stuff such that INCL_INSTALL_DIR could be used here
458 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${CMAKE_INSTALL_PREFIX}/include/gromacs/external/boost")
459 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
460 DESTINATION ${CMAKE_INSTALL_PREFIX}/include/gromacs/external/boost
461 COMPONENT development)
465 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ON)
467 set(GMX_BUILD_UNITTESTS OFF)
468 endif (LIBXML2_FOUND)
469 mark_as_advanced(GMX_BUILD_UNITTESTS)
470 set(MEMORYCHECK_SUPPRESSIONS_FILE ${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp)
472 find_package(Doxygen)
474 ########################################################################
475 # Generate development version info for cache
476 ########################################################################
477 # set(GEN_VERSION_INFO_INTERNAL "ON")
478 # include(gmxGenerateVersionString)
480 ########################################################################
481 # Our own GROMACS tests
482 ########################################################################
484 add_definitions( -DHAVE_CONFIG_H )
485 include_directories(${CMAKE_SOURCE_DIR}/src)
486 # Required for config.h, maybe should only be set in src/CMakeLists.txt
487 include_directories(${CMAKE_BINARY_DIR}/src)
488 # Required for now to make old code compile
489 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
491 include(gmxCheckBuildUserTime)
492 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
494 include(gmxTestFloatFormat)
495 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
496 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
497 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
499 include(gmxTestLargeFiles)
500 gmx_test_large_files(GMX_LARGEFILES)
501 check_function_exists(fseeko HAVE_FSEEKO)
503 include(gmxTestSignal)
504 gmx_test_sigusr1(HAVE_SIGUSR1)
506 include(gmxTestInline)
507 gmx_test_inline(INLINE_KEYWORD)
509 include(gmxTestPipes)
510 gmx_test_pipes(HAVE_PIPES)
512 include(gmxTestIsfinite)
513 gmx_test_isfinite(HAVE_ISFINITE)
514 gmx_test__isfinite(HAVE__ISFINITE)
515 gmx_test__finite(HAVE__FINITE)
517 include(gmxTestCXX11)
518 gmx_test_cxx11(GMX_CXX11 CXX11_FLAG)
519 set(GROMACS_CXX_FLAGS "${CXX11_FLAG} ${GROMACS_CXX_FLAGS}")
521 # turn on SSE if supported with reasonable defaults.
522 if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
523 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)" OR CYGWIN)
525 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
527 # Determine the assembler/compiler to use
529 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
531 endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
534 gmx_test_xdr(GMX_SYSTEM_XDR)
535 if(NOT GMX_SYSTEM_XDR)
536 set(GMX_INTERNAL_XDR 1)
537 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
538 endif(NOT GMX_SYSTEM_XDR)
540 # Process nonbonded accelerated kernels settings
541 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
542 if(${GMX_ACCELERATION} STREQUAL "NONE")
544 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
547 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
549 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
552 if( WIN32 AND NOT CYGWIN )
553 option(GMX_ASM_USEASM_NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
555 option(GMX_ASM_USEASM_NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
557 mark_as_advanced(GMX_ASM_USEASM_NASM)
560 # for 32-bit compiles, we might need to turn on sse
561 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
563 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
565 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
567 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
569 endif (NOT GMX_64_BIT)
577 elseif(GMX_X86_64_ASM)
579 set(GMX_X86_64_SSE2 1)
581 set(GMX_X86_64_SSE 1)
585 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
587 #these are switch on by default sometimes
589 set(GMX_GMX_X86_64_ASM 0)
590 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
591 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
592 message(STATUS "Configuring for BlueGene")
594 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
595 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
596 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
597 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
598 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
599 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
600 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
601 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
602 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
603 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
605 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
606 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
607 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
609 set(DISABLE_WATERWATER_NLIST 1)
610 set(DISABLE_WATER_NLIST 1)
611 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
612 check_include_files(altivec.h HAVE_ALTIVEC_H)
614 set(GMX_PPC_ALTIVEC 1)
615 endif(HAVE_ALTIVEC_H)
616 else(${GMX_ACCELERATION} STREQUAL "NONE")
617 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of auto, none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
618 endif(${GMX_ACCELERATION} STREQUAL "NONE")
620 if(GMX_FORTRAN OR GMX_POWER6)
622 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).")
623 endif(GMX_THREAD_MPI)
624 enable_language(Fortran)
625 include(FortranCInterface)
626 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
627 if(extra_under_score)
629 endif(extra_under_score)
631 set(prefix "${prefix} ##")
634 set(suffix "## ${suffix}")
636 set(extrasuffix "${suffix}${extrasuffix}")
640 # Don't know if this is needed, but it can't hurt
641 set(extrasuffix "## ${extrasuffix}")
646 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
647 # The underscored versions are not currently used.
648 #set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
650 set(F77_FUNCDEF "${prefix} name ${suffix}")
651 #set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
653 else(GMX_FORTRAN OR GMX_POWER6)
654 set(F77_FUNCDEF "name ## _")
655 #set(F77_FUNCDEF_ "name ## _")
656 endif(GMX_FORTRAN OR GMX_POWER6)
658 # Process QM/MM Settings
659 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
660 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
661 set(GMX_QMMM_GAUSSIAN 1)
662 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
663 set(GMX_QMMM_MOPAC 1)
664 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
665 set(GMX_QMMM_GAMESS 1)
666 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
668 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
670 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
671 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
672 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
674 # Process FFT library settings - if not OpenMM build
675 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
678 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
680 find_package(FFTW 3 COMPONENTS fftw)
682 find_package(FFTW 3 COMPONENTS fftwf)
685 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)!")
686 endif(NOT FFTW_FOUND)
687 include_directories(${FFTW_INCLUDE_DIRS})
688 set(FFT_LIBRARIES ${FFTW_LIBRARIES})
689 set(PKG_FFT "${FFTW_PKG}")
693 if (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
694 message(WARNING "The fftw library found is compiled without SSE support, which makes it slow. Consider recompiling it or contact your admin")
695 endif (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
697 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
698 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
699 find_package(MKL REQUIRED)
700 include_directories(${MKL_INCLUDE_DIR})
701 set(FFT_LIBRARIES ${MKL_LIBRARIES})
702 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
707 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
708 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
709 # set(GMX_FFT_ACML 1)
710 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
711 MESSAGE(STATUS "Using internal FFT library - fftpack")
712 set(GMX_FFT_FFTPACK 1)
713 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
714 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
715 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
717 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
718 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
719 # MKL has BLAS/LAPACK routines
720 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
721 if(GMX_EXTERNAL_BLAS)
723 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
725 set(BLAS_FIND_QUIETLY ON)
728 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
730 MESSAGE(STATUS "Using internal BLAS library")
731 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
734 endif(GMX_EXTERNAL_BLAS)
735 if(GMX_EXTERNAL_LAPACK)
737 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
738 else(GMX_LAPACK_USER)
739 set(LAPACK_FIND_QUIETLY ON)
742 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
744 MESSAGE(STATUS "Using internal LAPACK library")
745 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
747 endif(GMX_LAPACK_USER)
748 endif(GMX_EXTERNAL_LAPACK)
750 mark_as_advanced(GMX_EXTERNAL_LAPACK)
751 mark_as_advanced(GMX_EXTERNAL_BLAS)
753 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
754 set(GMX_VMD_PLUGIN_PATH)
755 mark_as_advanced(GMX_VMD_PLUGIN_PATH)
758 if(CYGWIN OR NOT WIN32)
759 # Native Windows does not have, nor need dlopen
760 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
761 include(gmxTestdlopen)
762 gmx_test_dlopen(HAVE_DLOPEN)
767 # Test for unsuitable versions of VMD
769 if(VMD_FOUND AND NOT GMX_VMD_PLUGIN_PATH)
770 message(STATUS "Checking for suitable VMD version")
771 exec_program(${VMD_EXECUTABLE}
773 OUTPUT_VARIABLE VMD_HELP
774 RETURN_VALUE VMD_EXEC_RETURN)
776 if(VMD_EXEC_RETURN EQUAL 0)
777 # This is the accepted idiom for subexpression matching, unfortunately
778 string(REGEX REPLACE ".*VMD for .*, version ([0-9]+\\.[0-9]*\\.?[0-9]*).*" "\\1" VMD_VERSION ${VMD_HELP})
779 string(REGEX REPLACE ".*VMD for (.*), version .*" "\\1" VMD_ARCH ${VMD_HELP})
781 if(VMD_VERSION VERSION_LESS "1.8")
782 MESSAGE(WARNING "Found VMD version ${VMD_VERSION}, but GROMACS needs at least 1.8")
783 unset(VMD_EXECUTABLE)
786 message(STATUS "VMD version ${VMD_VERSION} is suitable")
787 if(DEFINED ENV{VMDDIR})
788 # This permits GROMACS to avoid hard-coding a fall-back
789 # path that it can tell right now would be useless.
790 set(GMX_VMD_PLUGIN_PATH "$ENV{VMDDIR}/plugins/${VMD_ARCH}/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
792 set(GMX_VMD_PLUGIN_PATH "/usr/local/lib/vmd/plugins/*/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
803 # so, should we use plug-ins?
804 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
806 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).")
807 endif(NOT VMD_QUIETLY)
808 set(GMX_USE_PLUGINS ON)
809 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
810 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
814 endif(GMX_LOAD_PLUGINS)
815 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
817 # Math and thread libraries must often come after all others when linking...
819 list(APPEND GMX_EXTRA_LIBRARIES m)
823 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
824 "Path to swindirect.h")
825 include_directories(${COREWRAP_INCLUDE_DIR})
828 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
829 # these are set after everything else
830 if (NOT DEFINED GROMACS_C_FLAGS_SET)
831 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
833 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
834 "Flags used by the compiler during all build types" FORCE)
835 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
836 "Flags used by the compiler during all build types" FORCE)
837 set(CMAKE_EXE_LINKER_FLAGS
838 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
839 CACHE STRING "Linker flags" FORCE)
840 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
842 ########################################################################
843 # Specify install locations and which subdirectories to process #
844 ########################################################################
845 if ( DEFINED GMXLIB )
846 set(LIB_INSTALL_DIR "${CMAKE_INSTALL_PREFIX}/${GMXLIB}")
848 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
850 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
851 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
852 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
853 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
855 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
857 ##################################################################
858 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
859 ##################################################################
860 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
861 set(CMAKE_SKIP_BUILD_RPATH FALSE)
862 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
863 set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}")
864 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
867 add_subdirectory(share)
868 add_subdirectory(man)
869 add_subdirectory(src)
870 add_subdirectory(scripts)
872 #######################
874 #######################
876 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
877 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
879 ###########################
880 ADD_CUSTOM_TARGET(uninstall
881 "${CMAKE_COMMAND}" -P
882 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
883 ###########################
885 ########################################################################
886 # Doxygen configuration
887 ########################################################################
889 FILE(GLOB NB_KERNEL_DIRS src/gromacs/gmxlib/nonbonded/nb_kernel_*/)
890 LIST(REMOVE_ITEM NB_KERNEL_DIRS
891 ${CMAKE_SOURCE_DIR}/src/gromacs/gmxlib/nonbonded/nb_kernel_c)
892 FOREACH(NB_KERNEL_DIR ${NB_KERNEL_DIRS})
893 SET(NB_KERNEL_DIRS_TO_IGNORE_IN_DOXYGEN
894 "${NB_KERNEL_DIRS_TO_IGNORE_IN_DOXYGEN} \\\n ${NB_KERNEL_DIR}")
895 ENDFOREACH(NB_KERNEL_DIR)
896 CONFIGURE_FILE(${CMAKE_SOURCE_DIR}/Doxyfile.cmakein
897 ${CMAKE_BINARY_DIR}/Doxyfile)
898 CONFIGURE_FILE(${CMAKE_SOURCE_DIR}/Doxyfile-lib.cmakein
899 ${CMAKE_BINARY_DIR}/Doxyfile-lib)
900 CONFIGURE_FILE(${CMAKE_SOURCE_DIR}/Doxyfile-user.cmakein
901 ${CMAKE_BINARY_DIR}/Doxyfile-user)
902 add_custom_target(doc
903 ${DOXYGEN_EXECUTABLE} ${CMAKE_CURRENT_BINARY_DIR}/Doxyfile
904 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
905 COMMENT "Generating full documentation with Doxygen" VERBATIM)
906 add_custom_target(doc-user
907 ${DOXYGEN_EXECUTABLE} ${CMAKE_CURRENT_BINARY_DIR}/Doxyfile-user
908 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
909 COMMENT "Generating user documentation with Doxygen" VERBATIM)
910 add_custom_target(doc-lib
911 ${DOXYGEN_EXECUTABLE} ${CMAKE_CURRENT_BINARY_DIR}/Doxyfile-lib
912 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
913 COMMENT "Generating libary documentation with Doxygen" VERBATIM)
914 endif (DOXYGEN_FOUND)
917 ########################################################################
919 ########################################################################
922 mark_as_advanced(BUILD_TESTING)
925 add_subdirectory(tests)