1 cmake_minimum_required(VERSION 2.8)
5 mark_as_advanced(DART_ROOT)
7 # PROJECT_VERSION should have the following structure:
8 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
10 # The "-dev" suffix is important to keep because it makes possible to distinguish
11 # between a build from official release and a build from git release branch on a
12 # machine with no git.
14 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
15 set(PROJECT_VERSION "4.6-dev")
16 set(CUSTOM_VERSION_STRING ""
17 CACHE STRING "Custom version string (if empty, use hard-coded default)")
18 mark_as_advanced(CUSTOM_VERSION_STRING)
19 if (CUSTOM_VERSION_STRING)
20 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
21 endif (CUSTOM_VERSION_STRING)
23 # It is a bit irritating, but this has to be set separately for now!
24 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
25 SET(CPACK_PACKAGE_VERSION_MINOR "6")
26 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
29 # Cmake modules/macros are in a subdirectory to keep this file cleaner
30 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
32 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
33 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
36 if(NOT CMAKE_BUILD_TYPE)
37 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
38 endif(NOT CMAKE_BUILD_TYPE)
43 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
44 set(CPACK_PACKAGE_VENDOR "gromacs.org")
45 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
46 set(CPACK_SET_DESTDIR "ON")
47 set(CPACK_INCLUDE_TOPLEVEL_DIRECTORY 0)
48 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
49 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
50 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt")
51 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
53 #must come after all cpack settings!
56 ########################################################################
57 # Check and warn if cache generated on a different host is being reused
58 ########################################################################
60 execute_process(COMMAND hostname
61 OUTPUT_VARIABLE TMP_HOSTNAME
62 OUTPUT_STRIP_TRAILING_WHITESPACE)
63 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
65 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
66 is being reused! This could lead to inconsitencies; therefore, it is
67 recommended to regenerate the cache!")
69 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
70 "Hostname of the machine where the cache was generated.")
73 ########################################################################
74 # Fix stupid flags on MSVC
75 ########################################################################
76 SET(SHARED_LIBS_DEFAULT ON)
77 IF(CMAKE_GENERATOR MATCHES "Visual Studio")
78 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
79 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
80 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
81 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
82 SET(SHARED_LIBS_DEFAULT OFF)
83 ENDIF(CMAKE_GENERATOR MATCHES "Visual Studio")
85 set(GMX_EXTRA_LIBRARIES)
89 ######################################################################
91 # these need ot be done early (before further tests).
92 #####################################################################
94 include(CheckCCompilerFlag)
95 include(CheckCXXCompilerFlag)
100 ########################################################################
101 # User input options #
102 ########################################################################
103 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
104 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
105 option(GMX_THREADS "Build a parallel (thread-based) version of GROMACS (cannot be combined with MPI yet)" ON)
106 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
107 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
108 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
109 mark_as_advanced(GMX_POWERPC_INVSQRT)
110 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
111 mark_as_advanced(GMX_FAHCORE)
112 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
113 set(GMX_ACCELERATION "auto"
114 CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran")
116 set(GMX_FFT_LIBRARY "fftw3"
117 CACHE STRING "FFT library choices: fftw3,fftw2,mkl,fftpack[built-in]")
118 option(GMX_DISABLE_FFTW_MEASURE
119 "Do not optimize FFTW setups (not needed with SSE)" OFF)
120 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
121 set(GMX_QMMM_PROGRAM "none"
122 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
123 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
124 mark_as_advanced(GMX_BROKEN_CALLOC)
125 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
126 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
127 mark_as_advanced(GMX_MPI_IN_PLACE)
128 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
129 mark_as_advanced(GMX_LOAD_PLUGINS)
132 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
133 mark_as_advanced(GMX_IA32_ASM)
134 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
135 mark_as_advanced(GMX_X86_64_ASM)
137 option(USE_VERSION_H "Generate development version string/information" ON)
138 mark_as_advanced(USE_VERSION_H)
140 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
142 if(UNIX AND NOT APPLE)
143 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer \".a\" static archives (NOTE: this is enabled only for UNIX (excluding APPLE) platforms but it might not always work!" OFF)
144 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
147 ########################################################################
148 # Set up binary and library suffixing
149 ########################################################################
150 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
151 set(GMX_LIBS_SUFFIX ""
152 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
153 if (GMX_DEFAULT_SUFFIX)
154 set(GMX_BINARY_SUFFIX "")
155 set(GMX_LIBS_SUFFIX "")
157 set(GMX_BINARY_SUFFIX "_mpi")
158 set(GMX_LIBS_SUFFIX "_mpi")
161 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
162 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
165 set (GMX_BINARY_SUFFIX "-gpu")
166 set (GMX_LIBS_SUFFIX "_gpu")
168 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
169 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
170 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
171 else(GMX_DEFAULT_SUFFIX)
172 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
173 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
174 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
175 endif(GMX_DEFAULT_SUFFIX)
179 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
181 if(GMX_SOFTWARE_INVSQRT)
182 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
183 endif(GMX_SOFTWARE_INVSQRT)
184 if(GMX_POWERPC_INVSQRT)
185 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
186 endif(GMX_POWERPC_INVSQRT)
188 ########################################################################
189 #Process MPI settings
190 ########################################################################
191 include(CheckCSourceCompiles) # for gmxTestMPI_IN_PLACE
194 #message(FATAL_ERROR "Thread-based parallelization conflicts with MPI.")
195 set(GMX_THREADS OFF CACHE BOOL
196 "Thread-based parallelization conflicts with MPI." FORCE)
199 # Work-around for Cray MPI
200 TRY_COMPILE(MPI_FOUND ${CMAKE_BINARY_DIR}
201 "${CMAKE_SOURCE_DIR}/cmake/TestMPI.c"
202 COMPILE_DEFINITIONS )
204 # search for normal MPI installations
209 set(GROMACS_C_FLAGS ${GROMACS_FLAGS} ${MPI_COMPILE_FLAGS})
210 set(GROMACS_LINKER_FLAGS ${GROMACS_LINKER_FLAGS} ${MPI_LINK_FLAGS})
212 include_directories(${MPI_INCLUDE_PATH})
213 list(APPEND GMX_EXTRA_LIBRARIES ${MPI_LIBRARIES})
215 add_definitions( -DMPI ) #for FAHCORE
217 include(gmxTestMPI_IN_PLACE)
218 if (GMX_MPI_IN_PLACE)
219 gmx_test_mpi_in_place(MPI_IN_PLACE_EXISTS)
220 endif (GMX_MPI_IN_PLACE)
222 # test for unsuitable versions of OpenMPI
223 exec_program(${MPIEXEC}
225 OUTPUT_VARIABLE MPI_TYPE
226 RETURN_VALUE MPI_EXEC_RETURN)
227 if(MPI_EXEC_RETURN EQUAL 0)
228 if(MPI_TYPE MATCHES "Open MPI|OpenRTE")
229 string(REGEX MATCH "[0-9]+\\.[0-9]*\\.?[0-9]*" MPI_VERSION ${MPI_TYPE})
230 if(MPI_VERSION VERSION_LESS "1.4.1")
232 There are known problems with OpenMPI version < 1.4.1.
233 Please consider updating your OpenMPI.")
234 endif(MPI_VERSION VERSION_LESS "1.4.1")
236 else(MPI_TYPE MATCHES "Open MPI|OpenRTE")
237 # This is not OpenMPI, so give the old generic warning message
239 There are known problems with some MPI implementations:
240 MVAPICH2 version <= 1.4.1
241 Please consider updating your MPI if applicable.")
242 endif(MPI_TYPE MATCHES "Open MPI|OpenRTE")
244 endif(MPI_EXEC_RETURN EQUAL 0)
246 message(FATAL_ERROR "MPI support requested, but no MPI compiler found.")
248 include(gmxTestCatamount)
249 gmx_test_catamount(GMX_CRAY_XT3)
251 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_CRAY_XT3")
256 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_LIB_MPI")
260 #######################################################################
261 # Check for options incompatible with OpenMM build #
262 #######################################################################
264 cmake_minimum_required(VERSION 2.6.4)
265 # we'll use the built-in fft to avoid unnecessary dependencies
266 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
267 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
268 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
269 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
270 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
273 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
276 message(STATUS "Threads are not compatible with OpenMM build, disabled!")
277 set(GMX_THREADS OFF CACHE BOOL
278 "Threads are not compatible with OpenMM build, disabled!" FORCE)
280 if(GMX_SOFTWARE_INVSQRT)
281 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
282 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
283 endif(GMX_SOFTWARE_INVSQRT)
284 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
285 if(NOT GMX_ACCELERATION STREQUAL "NONE")
286 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
287 set(GMX_ACCELERATION "none" CACHE STRING
288 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
291 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
294 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
296 # mark as advanced the unused variables
297 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
298 GMX_QMMM_PROGRAM GMX_THREADS GMX_DOUBLE)
300 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
301 GMX_QMMM_PROGRAM GMX_THREADS GMX_DOUBLE)
305 ########################################################################
306 # Basic system tests (standard libraries, headers, functions, types) #
307 ########################################################################
308 include(CheckIncludeFiles)
309 check_include_files(string.h HAVE_STRING_H)
310 check_include_files(math.h HAVE_MATH_H)
311 check_include_files(limits.h HAVE_LIMITS_H)
312 check_include_files(memory.h HAVE_MEMORY_H)
313 check_include_files(unistd.h HAVE_UNISTD_H)
314 check_include_files(direct.h HAVE_DIRECT_H)
315 check_include_files(pwd.h HAVE_PWD_H)
316 check_include_files(stdint.h HAVE_STDINT_H)
317 check_include_files(stdlib.h HAVE_STDLIB_H)
318 check_include_files(pthread.h HAVE_PTHREAD_H)
319 check_include_files(dirent.h HAVE_DIRENT_H)
320 check_include_files(inttypes.h HAVE_INTTYPES_H)
321 check_include_files(regex.h HAVE_REGEX_H)
322 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
323 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
324 check_include_files(sys/time.h HAVE_SYS_TIME_H)
325 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
326 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
328 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
329 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
330 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
331 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
332 check_include_files(io.h HAVE_IO_H)
335 include(CheckFunctionExists)
336 check_function_exists(strcasecmp HAVE_STRCASECMP)
337 check_function_exists(strdup HAVE_STRDUP)
338 check_function_exists(vprintf HAVE_VPRINTF)
339 check_function_exists(memcmp HAVE_MEMCMP)
340 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
341 check_function_exists(memalign HAVE_MEMALIGN)
342 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
343 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
344 check_function_exists(isnan HAVE_ISNAN)
345 check_function_exists(_isnan HAVE__ISNAN)
346 check_function_exists(isfinite HAVE_ISFINITE)
347 check_function_exists(_isfinite HAVE__ISFINITE)
348 check_function_exists(fsync HAVE_FSYNC)
349 check_function_exists(_fileno HAVE__FILENO)
350 check_function_exists(fileno HAVE_FILENO)
351 check_function_exists(_commit HAVE__COMMIT)
353 include(CheckLibraryExists)
354 check_library_exists(m sqrt "" HAVE_LIBM)
355 check_library_exists(m cbrt "" HAVE_CBRT)
358 include(CheckTypeSize)
360 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
361 check_type_size("int" SIZEOF_INT)
362 check_type_size("long int" SIZEOF_LONG_INT)
363 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
364 check_type_size("off_t" SIZEOF_OFF_T)
365 check_type_size("void *" SIZEOF_VOIDP)
367 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
369 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
370 set(GMX_64_BIT FALSE)
371 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
373 # Check for some basic types that we *need*, so set these to int if they are not present
374 check_type_size(uid_t uid_t)
381 check_type_size(gid_t gid_t)
388 check_type_size(size_t size_t)
395 check_type_size(off_t off_t)
402 include(TestBigEndian)
403 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
408 ########################################################################
409 # Find external packages #
410 ########################################################################
411 if(UNIX AND NOT APPLE)
412 if(GMX_PREFER_STATIC_LIBS)
413 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
414 if(BUILD_SHARED_LIBS)
415 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
416 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Enable shared libraries (can be problematic with MPI, Windows)" FORCE)
421 option(GMX_XML "Use libxml2 to parse xml files" ON)
423 find_package(LibXml2)
426 include_directories(${LIBXML2_INCLUDE_DIR})
427 set(PKG_XML libxml-2.0)
428 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
433 option(GMX_GSL "Add support for gsl" OFF)
438 include_directories(${GSL_INCLUDE_DIR})
444 option(GMX_X11 "Use X window system" OFF)
447 # X11 includes/libraries are only set in the ngmx subdirectory!
454 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREADS")
456 set(THREAD_MPI_LIB thread_mpi)
458 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
459 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
460 message(FATAL_ERROR "FFTW2 can't be used with threads. Try fftw3 or mkl.")
465 set(CUDA_BUILD_EMULATION OFF)
466 find_package(CUDA 3.1 REQUIRED)
467 add_definitions(-DGMX_OPENMM)
468 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
469 set(CUDA_VERBOSE_BUILD ON)
475 find_library(ACCELERATE_FRAMEWORK Accelerate)
476 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
483 # only bother with finding git and using version.h if the source is a git repo
484 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
486 # We need at least git v1.5.1 be able to parse git's date output. If not
487 # found or the version is too small, we can't generate version information.
490 # Find out the git version
491 if(GIT_FOUND AND NOT GIT_VERSION)
492 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
493 OUTPUT_VARIABLE _exec_out
494 OUTPUT_STRIP_TRAILING_WHITESPACE)
495 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
496 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
497 mark_as_advanced(GIT_VERSION)
500 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.1")
501 message("No compatible git version found, won't be able to generate proper development version information.")
502 set(USE_VERSION_H OFF)
506 set(USE_VERSION_H OFF)
509 option(GMX_INTERNAL_BOOST "Use minimal internal version of boost" OFF)
510 if ( NOT GMX_INTERNAL_BOOST )
511 find_package( Boost 1.36.0 )
512 else ( NOT GMX_INTERNAL_BOOST )
513 set (Boost_FOUND FALSE)
514 endif( NOT GMX_INTERNAL_BOOST )
517 include_directories(${Boost_INCLUDE_DIRS})
519 message("Boost >= 1.36 not found. Using minimal internal version. Not recommended if GROMACS is used as library!")
520 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
521 add_definitions( -DBOOST_NO_TYPEID ) #TYPEID not supported for minimal internal version (would add significant more code)
522 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
523 # (from share/template/)
524 # TODO: Reorder stuff such that INCL_INSTALL_DIR could be used here
525 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${CMAKE_INSTALL_PREFIX}/include/gromacs/external/boost")
526 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
527 DESTINATION ${CMAKE_INSTALL_PREFIX}/include/gromacs/external/boost
528 COMPONENT development)
531 option(GMX_USE_GTEST "Build tests that require Google C++ Testing Framework" ON)
532 option(GMX_USE_GMOCK "Build tests that require Google C++ Mocking Framework" ON)
533 mark_as_advanced(GMX_USE_GTEST)
534 mark_as_advanced(GMX_USE_GMOCK)
536 add_subdirectory(src/external/gmock-1.6.0)
537 endif (BUILD_TESTING)
538 set(MEMORYCHECK_SUPPRESSIONS_FILE ${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp)
540 find_package(Doxygen)
542 ########################################################################
543 # Generate development version info for cache
544 ########################################################################
545 # set(GEN_VERSION_INFO_INTERNAL "ON")
546 # include(gmxGenerateVersionString)
548 ########################################################################
549 # Our own GROMACS tests
550 ########################################################################
552 add_definitions( -DHAVE_CONFIG_H )
553 include_directories(${CMAKE_SOURCE_DIR}/src)
554 # Required for config.h, maybe should only be set in src/CMakeLists.txt
555 include_directories(${CMAKE_BINARY_DIR}/src)
556 # Required for now to make old code compile
557 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
559 include(gmxCheckBuildUserTime)
560 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
562 include(gmxTestFloatFormat)
563 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
564 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
565 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
567 include(gmxTestLargeFiles)
568 gmx_test_large_files(GMX_LARGEFILES)
569 check_function_exists(fseeko HAVE_FSEEKO)
571 include(gmxTestSignal)
572 gmx_test_sigusr1(HAVE_SIGUSR1)
574 include(gmxTestInline)
575 gmx_test_inline(INLINE_KEYWORD)
577 include(gmxTestRestrict)
578 gmx_test_inline(RESTRICT_KEYWORD)
580 include(gmxTestPipes)
581 gmx_test_pipes(HAVE_PIPES)
583 include(gmxTestInlineASM)
584 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
585 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
587 # turn on SSE if supported with reasonable defaults.
588 if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
589 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)" OR CYGWIN)
591 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
593 # Determine the assembler/compiler to use
595 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
597 endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
600 gmx_test_xdr(GMX_SYSTEM_XDR)
601 if(NOT GMX_SYSTEM_XDR)
602 set(GMX_INTERNAL_XDR 1)
603 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
604 endif(NOT GMX_SYSTEM_XDR)
606 # Process nonbonded accelerated kernels settings
607 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
608 if(${GMX_ACCELERATION} STREQUAL "NONE")
610 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
613 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
615 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
618 if(CMAKE_GENERATOR MATCHES "Visual Studio")
619 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
621 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
623 mark_as_advanced(GMX_ASM_USEASM-NASM)
626 # for 32-bit compiles, we might need to turn on sse
627 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
629 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
631 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
633 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
635 endif (NOT GMX_64_BIT)
643 elseif(GMX_X86_64_ASM)
645 set(GMX_X86_64_SSE2 1)
647 set(GMX_X86_64_SSE 1)
651 # if(HAVE_PMMINTRIN_H)
653 # endif(HAVE_PMMINTRIN_H)
654 # if(HAVE_SMMINTRIN_H)
656 # endif(HAVE_SMMINTRIN_H)
658 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
660 #these are switch on by default sometimes
662 set(GMX_GMX_X86_64_ASM 0)
663 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
664 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
665 message(STATUS "Configuring for BlueGene")
667 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
668 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
669 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
670 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
671 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
672 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
673 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
674 set(GMX_THREADS OFF CACHE BOOL "Threads not compatible with BlueGene, disabled!" FORCE)
675 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
676 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
678 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
679 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
680 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
682 set(DISABLE_WATERWATER_NLIST 1)
683 set(DISABLE_WATER_NLIST 1)
684 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
685 check_include_files(altivec.h HAVE_ALTIVEC_H)
687 set(GMX_PPC_ALTIVEC 1)
688 endif(HAVE_ALTIVEC_H)
689 else(${GMX_ACCELERATION} STREQUAL "NONE")
690 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of auto, none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
691 endif(${GMX_ACCELERATION} STREQUAL "NONE")
693 if(GMX_FORTRAN OR GMX_POWER6)
695 message(FATAL_ERROR "FORTRAN/POWER6 is incompatible with threads and only provides a speed-up on certain IBM compilers. Disable FORTRAN (or threads if you really want to use FORTRAN kernels).")
697 enable_language(Fortran)
698 include(FortranCInterface)
699 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
700 if(extra_under_score)
702 endif(extra_under_score)
704 set(prefix "${prefix} ##")
707 set(suffix "## ${suffix}")
709 set(extrasuffix "${suffix}${extrasuffix}")
713 # Don't know if this is needed, but it can't hurt
714 set(extrasuffix "## ${extrasuffix}")
719 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
720 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
722 set(F77_FUNCDEF "${prefix} name ${suffix}")
723 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
725 else(GMX_FORTRAN OR GMX_POWER6)
726 set(F77_FUNCDEF "name ## _")
727 set(F77_FUNCDEF_ "name ## _")
728 endif(GMX_FORTRAN OR GMX_POWER6)
730 # Process QM/MM Settings
731 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
732 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
733 set(GMX_QMMM_GAUSSIAN 1)
734 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
735 set(GMX_QMMM_MOPAC 1)
736 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
737 set(GMX_QMMM_GAMESS 1)
738 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
740 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
742 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
743 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
744 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
746 # Process FFT library settings - if not OpenMM build
747 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
750 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
751 # MESSAGE(STATUS "Using external FFT library - fftw3")
753 find_package(FFTW3 REQUIRED)
754 include_directories(${FFTW3_INCLUDE_DIR})
755 set(FFT_LIBRARIES ${FFTW3_LIBRARIES})
758 find_package(FFTW3F REQUIRED)
759 include_directories(${FFTW3F_INCLUDE_DIR})
760 set(FFT_LIBRARIES ${FFTW3F_LIBRARIES})
761 set(PKG_FFT "fftw3f")
764 if(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
765 MESSAGE(FATAL_ERROR "Cannot find fftw3 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
766 endif(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
770 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
771 # MESSAGE(STATUS "Using external FFT library - fftw2")
773 find_package(FFTW2 REQUIRED)
775 find_package(FFTW2F REQUIRED)
779 MESSAGE(FATAL_ERROR "Cannot find fftw2 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
780 endif(NOT FFTW2_FOUND)
781 include_directories(${FFTW2_INCLUDE_DIR})
782 set(FFT_LIBRARIES ${FFTW2_LIBRARIES})
783 set(PKG_FFT_LIBS ${FFTW2_LIBRARIES})
785 if("${FFTW2_LIBRARIES}" MATCHES "dfftw")
786 set(FFTW2_NAME_DFFTW 1)
787 elseif("${FFTW2_LIBRARIES}" MATCHES "sfftw")
788 set(FFTW2_NAME_SFFTW 1)
789 else("${FFTW2_LIBRARIES}" MATCHES "dfftw")
790 set(FFTW2_NAME_FFTW 1)
791 endif("${FFTW2_LIBRARIES}" MATCHES "dfftw")
794 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
795 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
796 find_package(MKL REQUIRED)
797 include_directories(${MKL_INCLUDE_DIR})
798 set(FFT_LIBRARIES ${MKL_LIBRARIES})
799 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
804 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
805 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
806 # set(GMX_FFT_ACML 1)
807 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
808 MESSAGE(STATUS "Using internal FFT library - fftpack")
809 set(GMX_FFT_FFTPACK 1)
810 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
811 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, fftw2, mkl, acml, fftpack")
812 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
814 # MKL has BLAS/LAPACK routines
815 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
816 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
817 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
818 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
819 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in")
820 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
821 if(GMX_EXTERNAL_BLAS)
822 #FindBLAS needs Fortran
823 enable_language(Fortran)
825 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
827 find_package(BLAS REQUIRED)
828 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
830 endif(GMX_EXTERNAL_BLAS)
831 if(GMX_EXTERNAL_LAPACK)
832 #FindLAPACK needs Fortran
833 enable_language(Fortran)
835 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
836 else(GMX_LAPACK_USER)
837 find_package(LAPACK REQUIRED)
838 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
839 endif(GMX_LAPACK_USER)
840 endif(GMX_EXTERNAL_LAPACK)
841 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
842 mark_as_advanced(GMX_EXTERNAL_LAPACK)
843 mark_as_advanced(GMX_EXTERNAL_BLAS)
845 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
846 set(GMX_VMD_PLUGIN_PATH)
847 mark_as_advanced(GMX_VMD_PLUGIN_PATH)
850 include(gmxTestdlopen)
851 gmx_test_dlopen(HAVE_DLOPEN)
855 # Test for unsuitable versions of VMD
858 message(STATUS "Checking for suitable VMD version")
859 exec_program(${VMD_EXECUTABLE}
861 OUTPUT_VARIABLE VMD_HELP
862 RETURN_VALUE VMD_EXEC_RETURN)
864 if(VMD_EXEC_RETURN EQUAL 0)
865 # This is the accepted idiom for subexpression matching, unfortunately
866 string(REGEX REPLACE ".*VMD for .*, version ([0-9]+\\.[0-9]*\\.?[0-9]*).*" "\\1" VMD_VERSION ${VMD_HELP})
867 string(REGEX REPLACE ".*VMD for (.*), version .*" "\\1" VMD_ARCH ${VMD_HELP})
869 if(VMD_VERSION VERSION_LESS "1.8")
870 MESSAGE(WARNING "Found VMD version ${VMD_VERSION}, but GROMACS needs at least 1.8")
871 unset(VMD_EXECUTABLE)
874 message(STATUS "VMD version ${VMD_VERSION} is suitable")
875 if(DEFINED ENV{VMDDIR})
876 # This permits GROMACS to avoid hard-coding a fall-back
877 # path that it can tell right now would be useless.
878 set(GMX_VMD_PLUGIN_PATH "$ENV{VMDDIR}/plugins/${VMD_ARCH}/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
880 set(GMX_VMD_PLUGIN_PATH "/usr/local/lib/vmd/plugins/*/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
891 # so, should we use plug-ins?
892 if(((WIN32 AND NOT CYGWIN) OR HAVE_DLOPEN) AND BUILD_SHARED_LIBS)
893 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).")
894 set(GMX_USE_PLUGINS ON)
895 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
896 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
900 endif(GMX_LOAD_PLUGINS)
902 # Math and thread libraries must often come after all others when linking...
904 list(APPEND GMX_EXTRA_LIBRARIES m)
908 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
909 "Path to swindirect.h")
910 include_directories(${COREWRAP_INCLUDE_DIR})
913 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
914 # these are set after everything else
915 if (NOT DEFINED GROMACS_C_FLAGS_SET)
916 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
918 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
919 "Flags used by the compiler during all build types" FORCE)
920 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
921 "Flags used by the compiler during all build types" FORCE)
922 set(CMAKE_EXE_LINKER_FLAGS
923 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
924 CACHE STRING "Linker flags" FORCE)
925 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
927 ########################################################################
928 # Specify install locations and which subdirectories to process #
929 ########################################################################
930 if ( DEFINED GMXLIB )
931 set(LIB_INSTALL_DIR "${CMAKE_INSTALL_PREFIX}/${GMXLIB}")
933 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
935 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
936 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
937 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
938 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
940 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
942 ##################################################################
943 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
944 ##################################################################
945 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
946 set(CMAKE_SKIP_BUILD_RPATH FALSE)
947 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
948 set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}")
949 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
952 add_subdirectory(share)
953 add_subdirectory(man)
954 add_subdirectory(src)
955 add_subdirectory(scripts)
957 #######################
959 #######################
961 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
962 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
964 ###########################
965 ADD_CUSTOM_TARGET(uninstall
966 "${CMAKE_COMMAND}" -P
967 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
968 ###########################
970 ########################################################################
971 # Doxygen configuration
972 ########################################################################
974 FILE(GLOB NB_KERNEL_DIRS src/gromacs/gmxlib/nonbonded/nb_kernel_*/)
975 LIST(REMOVE_ITEM NB_KERNEL_DIRS
976 ${CMAKE_SOURCE_DIR}/src/gromacs/gmxlib/nonbonded/nb_kernel_c)
977 FOREACH(NB_KERNEL_DIR ${NB_KERNEL_DIRS})
978 SET(NB_KERNEL_DIRS_TO_IGNORE_IN_DOXYGEN
979 "${NB_KERNEL_DIRS_TO_IGNORE_IN_DOXYGEN} \\\n ${NB_KERNEL_DIR}")
980 ENDFOREACH(NB_KERNEL_DIR)
981 CONFIGURE_FILE(${CMAKE_SOURCE_DIR}/Doxyfile.cmakein
982 ${CMAKE_BINARY_DIR}/Doxyfile)
983 CONFIGURE_FILE(${CMAKE_SOURCE_DIR}/Doxyfile-lib.cmakein
984 ${CMAKE_BINARY_DIR}/Doxyfile-lib)
985 CONFIGURE_FILE(${CMAKE_SOURCE_DIR}/Doxyfile-user.cmakein
986 ${CMAKE_BINARY_DIR}/Doxyfile-user)
987 endif (DOXYGEN_FOUND)
990 ########################################################################
992 ########################################################################
995 mark_as_advanced(BUILD_TESTING)
998 add_subdirectory(tests)