1 cmake_minimum_required(VERSION 2.6)
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 "4.5.3-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 "5")
26 SET(CPACK_PACKAGE_VERSION_PATCH "3")
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!
57 ########################################################################
58 # Fix stupid flags on MSVC
59 ########################################################################
60 SET(SHARED_LIBS_DEFAULT ON)
61 IF(CMAKE_GENERATOR MATCHES "Visual Studio")
62 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
63 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
64 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
65 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
66 SET(SHARED_LIBS_DEFAULT OFF)
67 ENDIF(CMAKE_GENERATOR MATCHES "Visual Studio")
69 set(GMX_EXTRA_LIBRARIES)
73 ######################################################################
75 # these need ot be done early (before further tests).
76 #####################################################################
78 include(CheckCCompilerFlag)
79 include(CheckCXXCompilerFlag)
84 ########################################################################
85 # User input options #
86 ########################################################################
87 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
88 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
89 option(GMX_THREADS "Build a parallel (thread-based) version of GROMACS (cannot be combined with MPI yet)" ON)
90 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
91 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
92 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
93 mark_as_advanced(GMX_POWERPC_INVSQRT)
94 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
95 mark_as_advanced(GMX_FAHCORE)
96 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
97 set(GMX_ACCELERATION "auto"
98 CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran")
100 set(GMX_FFT_LIBRARY "fftw3"
101 CACHE STRING "FFT library choices: fftw3,fftw2,mkl,fftpack[built-in]")
102 option(GMX_DISABLE_FFTW_MEASURE
103 "Do not optimize FFTW setups (not needed with SSE)" OFF)
104 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
105 set(GMX_QMMM_PROGRAM "none"
106 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
107 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
108 mark_as_advanced(GMX_BROKEN_CALLOC)
109 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
110 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
111 mark_as_advanced(GMX_MPI_IN_PLACE)
112 option(GMX_DLOPEN "Compile with dlopen, needed to read VMD supported file formats" ON)
113 mark_as_advanced(GMX_DLOPEN)
116 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
117 mark_as_advanced(GMX_IA32_ASM)
118 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
119 mark_as_advanced(GMX_X86_64_ASM)
121 option(USE_VERSION_H "Generate development version string/information" ON)
122 mark_as_advanced(USE_VERSION_H)
124 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
126 if(UNIX AND NOT APPLE)
127 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer \".a\" static archives (NOTE: this is enabled only for UNIX (excluding APPLE) platforms but it might not always work!" OFF)
128 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
131 ########################################################################
132 # Set up binary and library suffixing
133 ########################################################################
134 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
135 set(GMX_LIBS_SUFFIX ""
136 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
137 if (GMX_DEFAULT_SUFFIX)
138 set(GMX_BINARY_SUFFIX "")
139 set(GMX_LIBS_SUFFIX "")
141 set(GMX_BINARY_SUFFIX "_mpi")
142 set(GMX_LIBS_SUFFIX "_mpi")
145 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
146 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
149 set (GMX_BINARY_SUFFIX "-gpu")
150 set (GMX_LIBS_SUFFIX "_gpu")
152 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
153 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
154 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
155 else(GMX_DEFAULT_SUFFIX)
156 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
157 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
158 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
159 endif(GMX_DEFAULT_SUFFIX)
163 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
165 if(GMX_SOFTWARE_INVSQRT)
166 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
167 endif(GMX_SOFTWARE_INVSQRT)
168 if(GMX_POWERPC_INVSQRT)
169 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
170 endif(GMX_POWERPC_INVSQRT)
172 ########################################################################
173 #Process MPI settings
174 ########################################################################
175 include(CheckCSourceCompiles) # for gmxTestMPI_IN_PLACE
178 There are known problems with some MPI implementations:
179 OpenMPI version < 1.4.1
180 MVAPICH2 version <= 1.4.1 *")
182 #message(FATAL_ERROR "Thread-based parallelization conflicts with MPI.")
183 set(GMX_THREADS OFF CACHE BOOL
184 "Thread-based parallelization conflicts with MPI." FORCE)
188 set(GROMACS_C_FLAGS ${GROMACS_FLAGS} ${MPI_COMPILE_FLAGS})
189 set(GROMACS_LINKER_FLAGS ${GROMACS_LINKER_FLAGS} ${MPI_LINK_FLAGS})
191 include_directories(${MPI_INCLUDE_PATH})
192 list(APPEND GMX_EXTRA_LIBRARIES ${MPI_LIBRARIES})
193 add_definitions( -DMPI ) #for FAHCORE
194 include(gmxTestMPI_IN_PLACE)
195 if (GMX_MPI_IN_PLACE)
196 gmx_test_mpi_in_place(MPI_IN_PLACE_EXISTS)
197 endif (GMX_MPI_IN_PLACE)
199 message(FATAL_ERROR "MPI support requested, but no MPI compiler found.")
201 include(gmxTestCatamount)
202 gmx_test_catamount(GMX_CRAY_XT3)
204 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_CRAY_XT3")
209 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_LIB_MPI")
213 #######################################################################
214 # Check for options incompatible with OpenMM build #
215 #######################################################################
217 cmake_minimum_required(VERSION 2.6.4)
218 # we'll use the built-in fft to avoid unnecessary dependencies
219 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
220 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
221 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
222 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
223 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
226 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
229 message(STATUS "Threads are not compatible with OpenMM build, disabled!")
230 set(GMX_THREADS OFF CACHE BOOL
231 "Threads are not compatible with OpenMM build, disabled!" FORCE)
233 if(GMX_SOFTWARE_INVSQRT)
234 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
235 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
236 endif(GMX_SOFTWARE_INVSQRT)
237 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
238 if(NOT GMX_ACCELERATION STREQUAL "NONE")
239 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
240 set(GMX_ACCELERATION "none" CACHE STRING
241 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
244 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
247 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
249 # mark as advanced the unused variables
250 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
251 GMX_QMMM_PROGRAM GMX_THREADS GMX_DOUBLE)
253 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
254 GMX_QMMM_PROGRAM GMX_THREADS GMX_DOUBLE)
258 ########################################################################
259 # Basic system tests (standard libraries, headers, functions, types) #
260 ########################################################################
261 include(CheckIncludeFiles)
262 check_include_files(string.h HAVE_STRING_H)
263 check_include_files(math.h HAVE_MATH_H)
264 check_include_files(limits.h HAVE_LIMITS_H)
265 check_include_files(memory.h HAVE_MEMORY_H)
266 check_include_files(unistd.h HAVE_UNISTD_H)
267 check_include_files(pwd.h HAVE_PWD_H)
268 check_include_files(stdint.h HAVE_STDINT_H)
269 check_include_files(stdlib.h HAVE_STDLIB_H)
270 check_include_files(pthread.h HAVE_PTHREAD_H)
271 check_include_files(dirent.h HAVE_DIRENT_H)
272 check_include_files(inttypes.h HAVE_INTTYPES_H)
273 check_include_files(regex.h HAVE_REGEX_H)
274 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
275 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
276 check_include_files(sys/time.h HAVE_SYS_TIME_H)
277 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
278 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
280 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
281 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
282 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
283 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
284 check_include_files(io.h HAVE_IO_H)
287 include(CheckFunctionExists)
288 check_function_exists(strcasecmp HAVE_STRCASECMP)
289 check_function_exists(strdup HAVE_STRDUP)
290 check_function_exists(vprintf HAVE_VPRINTF)
291 check_function_exists(memcmp HAVE_MEMCMP)
292 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
293 check_function_exists(memalign HAVE_MEMALIGN)
294 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
295 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
296 check_function_exists(isnan HAVE_ISNAN)
297 check_function_exists(_isnan HAVE__ISNAN)
298 check_function_exists(isfinite HAVE_ISFINITE)
299 check_function_exists(_isfinite HAVE__ISFINITE)
300 check_function_exists(fsync HAVE_FSYNC)
301 check_function_exists(_fileno HAVE__FILENO)
302 check_function_exists(fileno HAVE_FILENO)
303 check_function_exists(_commit HAVE__COMMIT)
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("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
313 check_type_size("int" SIZEOF_INT)
314 check_type_size("long int" SIZEOF_LONG_INT)
315 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
316 check_type_size("off_t" SIZEOF_OFF_T)
317 check_type_size("void *" SIZEOF_VOIDP)
319 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
321 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
322 set(GMX_64_BIT FALSE)
323 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
325 # Check for some basic types that we *need*, so set these to int if they are not present
326 check_type_size(uid_t uid_t)
333 check_type_size(gid_t gid_t)
340 check_type_size(size_t size_t)
347 check_type_size(off_t off_t)
354 include(TestBigEndian)
355 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
360 ########################################################################
361 # Find external packages #
362 ########################################################################
363 if(UNIX AND NOT APPLE)
364 if(GMX_PREFER_STATIC_LIBS)
365 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
366 if(BUILD_SHARED_LIBS)
367 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
368 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Enable shared libraries (can be problematic with MPI, Windows)" FORCE)
373 option(GMX_XML "Use libxml2 to parse xml files" ON)
375 find_package(LibXml2)
378 include_directories(${LIBXML2_INCLUDE_DIR})
379 set(PKG_XML libxml-2.0)
380 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
385 option(GMX_GSL "Add support for gsl" OFF)
390 include_directories(${GSL_INCLUDE_DIR})
396 option(GMX_X11 "Use X window system" OFF)
399 # X11 includes/libraries are only set in the ngmx subdirectory!
406 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREADS")
408 set(THREAD_MPI_LIB thread_mpi)
410 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
411 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
412 message(FATAL_ERROR "FFTW2 can't be used with threads. Try fftw3 or mkl.")
417 set(CUDA_BUILD_EMULATION OFF)
418 find_package(CUDA 3.1 REQUIRED)
419 add_definitions(-DGMX_OPENMM)
420 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
421 set(CUDA_VERBOSE_BUILD ON)
427 find_library(ACCELERATE_FRAMEWORK Accelerate)
428 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
431 # only bother with finding git and using version.h if the source is a git repo
432 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
434 # We need at least git v1.5.1 be able to parse git's date output. If not
435 # fund or the version is too small, we can't generate version information.
436 find_package(Git 1.5.1)
437 # this should at some point become VERSION_LESS
438 if(NOT Git_FOUND OR Git_VERSION STRLESS "1.5.1")
439 message("No compatible git version found, won't be able to generate proper development version information.")
440 set(USE_VERSION_H OFF)
444 set(USE_VERSION_H OFF)
448 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS})
453 find_package(Doxygen)
455 ########################################################################
456 # Generate development version info for cache
457 ########################################################################
458 # set(GEN_VERSION_INFO_INTERNAL "ON")
459 # include(gmxGenerateVersionString)
461 ########################################################################
462 # Our own GROMACS tests
463 ########################################################################
465 add_definitions( -DHAVE_CONFIG_H )
466 include_directories(${CMAKE_SOURCE_DIR}/src)
467 # Required for config.h, maybe should only be set in src/CMakeLists.txt
468 include_directories(${CMAKE_BINARY_DIR}/src)
469 # Required for now to make old code compile
470 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
472 include(gmxCheckBuildUserTime)
473 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
475 include(gmxTestFloatFormat)
476 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
477 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
478 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
480 include(gmxTestLargeFiles)
481 gmx_test_large_files(GMX_LARGEFILES)
482 check_function_exists(fseeko HAVE_FSEEKO)
484 include(gmxTestSignal)
485 gmx_test_retsigtype(RETSIGTYPE)
486 gmx_test_sigusr1(HAVE_SIGUSR1)
488 include(gmxTestInline)
489 gmx_test_inline(INLINE_KEYWORD)
491 include(gmxTestRestrict)
492 gmx_test_inline(RESTRICT_KEYWORD)
494 include(gmxTestPipes)
495 gmx_test_pipes(HAVE_PIPES)
497 include(gmxTestInlineASM)
498 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
499 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
501 # turn on SSE if supported with reasonable defaults.
502 if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
503 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)")
505 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
508 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
510 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
513 # Determine the assembler/compiler to use
515 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
517 endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
520 gmx_test_xdr(GMX_SYSTEM_XDR)
521 if(NOT GMX_SYSTEM_XDR)
522 set(GMX_INTERNAL_XDR 1)
523 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
524 endif(NOT GMX_SYSTEM_XDR)
526 # Process nonbonded accelerated kernels settings
527 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
528 if(${GMX_ACCELERATION} STREQUAL "NONE")
530 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
532 if(CMAKE_GENERATOR MATCHES "Visual Studio")
533 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
535 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
537 mark_as_advanced(GMX_ASM_USEASM-NASM)
540 # for 32-bit compiles, we might need to turn on sse
541 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
543 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
545 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
547 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
549 endif (NOT GMX_64_BIT)
557 elseif(GMX_X86_64_ASM)
559 set(GMX_X86_64_SSE2 1)
561 set(GMX_X86_64_SSE 1)
565 # if(HAVE_PMMINTRIN_H)
567 # endif(HAVE_PMMINTRIN_H)
568 # if(HAVE_SMMINTRIN_H)
570 # endif(HAVE_SMMINTRIN_H)
572 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
574 #these are switch on by default sometimes
576 set(GMX_GMX_X86_64_ASM 0)
577 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
578 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
579 message(STATUS "Configuring for BlueGene")
581 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
582 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
583 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
584 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
585 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
586 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
587 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
588 set(GMX_THREADS OFF CACHE BOOL "Threads not compatible with BlueGene, disabled!" FORCE)
589 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
590 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use MASSV for BLAS on BlueGene" FORCE)
591 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use MASSV for LAPACK on BlueGene" FORCE)
592 list(APPEND GMX_EXTRA_LIBRARIES massv)
593 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
595 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
596 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
597 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
599 set(DISABLE_WATERWATER_NLIST 1)
600 set(DISABLE_WATER_NLIST 1)
601 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
602 check_include_files(altivec.h HAVE_ALTIVEC_H)
604 set(GMX_PPC_ALTIVEC 1)
605 endif(HAVE_ALTIVEC_H)
606 else(${GMX_ACCELERATION} STREQUAL "NONE")
607 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of auto, none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
608 endif(${GMX_ACCELERATION} STREQUAL "NONE")
610 if(GMX_FORTRAN OR GMX_POWER6)
612 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).")
614 enable_language(Fortran)
615 include(FortranCInterface)
616 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
617 if(extra_under_score)
619 endif(extra_under_score)
621 set(prefix "${prefix} ##")
625 set(F77_FUNCDEF "${prefix} NAME ## ${suffix}")
626 set(F77_FUNCDEF_ "${prefix} NAME ## ${suffix}${extrasuffix}")
628 set(F77_FUNCDEF "${prefix} name ## ${suffix}")
629 set(F77_FUNCDEF_ "${prefix} name ## ${suffix}${extrasuffix}")
631 else(GMX_FORTRAN OR GMX_POWER6)
632 set(F77_FUNCDEF "name ## _")
633 set(F77_FUNCDEF_ "name ## _")
634 endif(GMX_FORTRAN OR GMX_POWER6)
636 # Process QM/MM Settings
637 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
638 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
639 set(GMX_QMMM_GAUSSIAN 1)
640 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
641 set(GMX_QMMM_MOPAC 1)
642 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
643 set(GMX_QMMM_GAMESS 1)
644 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
646 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
648 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
649 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
650 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
652 # Process FFT library settings - if not OpenMM build
653 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
656 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
657 # MESSAGE(STATUS "Using external FFT library - fftw3")
659 find_package(FFTW3 REQUIRED)
660 include_directories(${FFTW3_INCLUDE_DIR})
661 set(FFT_LIBRARIES ${FFTW3_LIBRARIES})
664 find_package(FFTW3F REQUIRED)
665 include_directories(${FFTW3F_INCLUDE_DIR})
666 set(FFT_LIBRARIES ${FFTW3F_LIBRARIES})
667 set(PKG_FFT "fftw3f")
670 if(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
671 MESSAGE(FATAL_ERROR "Cannot find fftw3 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
672 endif(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
676 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
677 # MESSAGE(STATUS "Using external FFT library - fftw2")
679 find_package(FFTW2 REQUIRED)
681 find_package(FFTW2F REQUIRED)
685 MESSAGE(FATAL_ERROR "Cannot find fftw2 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
686 endif(NOT FFTW2_FOUND)
687 include_directories(${FFTW2_INCLUDE_DIR})
688 set(FFT_LIBRARIES ${FFTW2_LIBRARIES})
689 set(PKG_FFT_LIBS ${FFTW2_LIBRARIES})
691 if("${FFTW2_LIBRARIES}" MATCHES "dfftw")
692 set(FFTW2_NAME_DFFTW 1)
693 elseif("${FFTW2_LIBRARIES}" MATCHES "sfftw")
694 set(FFTW2_NAME_SFFTW 1)
695 else("${FFTW2_LIBRARIES}" MATCHES "dfftw")
696 set(FFTW2_NAME_FFTW 1)
697 endif("${FFTW2_LIBRARIES}" MATCHES "dfftw")
700 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
701 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
702 find_package(MKL REQUIRED)
703 include_directories(${MKL_INCLUDE_DIR})
704 set(FFT_LIBRARIES ${MKL_LIBRARIES})
705 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
710 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
711 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
712 # set(GMX_FFT_ACML 1)
713 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
714 MESSAGE(STATUS "Using internal FFT library - fftpack")
715 set(GMX_FFT_FFTPACK 1)
716 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
717 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, fftw2, mkl, acml, fftpack")
718 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
720 # MKL has BLAS/LAPACK routines
721 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
722 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
723 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
724 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
725 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external LAPACK instead of built-in")
726 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
727 if(GMX_EXTERNAL_BLAS)
728 #FindBLAS needs Fortran
729 enable_language(Fortran)
730 find_package(BLAS REQUIRED)
731 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
732 endif(GMX_EXTERNAL_BLAS)
733 if(GMX_EXTERNAL_LAPACK)
734 #FindLAPACK needs Fortran
735 enable_language(Fortran)
736 find_package(LAPACK REQUIRED)
737 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
738 endif(GMX_EXTERNAL_LAPACK)
739 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
740 mark_as_advanced(GMX_EXTERNAL_LAPACK)
741 mark_as_advanced(GMX_EXTERNAL_BLAS)
743 # Math and thread libraries must often come after all others when linking...
745 list(APPEND GMX_EXTRA_LIBRARIES m)
749 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
750 "Path to swindirect.h")
751 include_directories(${COREWRAP_INCLUDE_DIR})
754 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
755 # these are set after everything else
756 if (NOT DEFINED GROMACS_C_FLAGS_SET)
757 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
759 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
760 "Flags used by the compiler during all build types" FORCE)
761 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
762 "Flags used by the compiler during all build types" FORCE)
763 set(CMAKE_EXE_LINKER_FLAGS
764 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
765 CACHE STRING "Linker flags" FORCE)
766 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
768 ########################################################################
769 # Specify install locations and which subdirectories to process #
770 ########################################################################
772 set(LIB_INSTALL_DIR "${CMAKE_INSTALL_PREFIX}/${LIB}")
774 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
776 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
777 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
778 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
779 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
781 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
783 ##################################################################
784 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
785 ##################################################################
786 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
787 set(CMAKE_SKIP_BUILD_RPATH FALSE)
788 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
789 set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}")
790 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
793 add_subdirectory(share)
794 add_subdirectory(man)
795 add_subdirectory(src)
796 add_subdirectory(scripts)
798 #######################
800 #######################
802 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
803 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
805 ###########################
806 ADD_CUSTOM_TARGET(uninstall
807 "${CMAKE_COMMAND}" -P
808 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
809 ###########################
811 ########################################################################
812 # Doxygen configuration
813 ########################################################################
815 FILE(GLOB NB_KERNEL_DIRS src/gromacs/gmxlib/nonbonded/nb_kernel_*/)
816 LIST(REMOVE_ITEM NB_KERNEL_DIRS
817 ${CMAKE_SOURCE_DIR}/src/gromacs/gmxlib/nonbonded/nb_kernel_c)
818 FOREACH(NB_KERNEL_DIR ${NB_KERNEL_DIRS})
819 SET(NB_KERNEL_DIRS_TO_IGNORE_IN_DOXYGEN
820 "${NB_KERNEL_DIRS_TO_IGNORE_IN_DOXYGEN} \\\n ${NB_KERNEL_DIR}")
821 ENDFOREACH(NB_KERNEL_DIR)
822 CONFIGURE_FILE(${CMAKE_SOURCE_DIR}/Doxyfile.cmakein
823 ${CMAKE_BINARY_DIR}/Doxyfile)
824 CONFIGURE_FILE(${CMAKE_SOURCE_DIR}/Doxyfile-lib.cmakein
825 ${CMAKE_BINARY_DIR}/Doxyfile-lib)
826 CONFIGURE_FILE(${CMAKE_SOURCE_DIR}/Doxyfile-user.cmakein
827 ${CMAKE_BINARY_DIR}/Doxyfile-user)
828 endif (DOXYGEN_FOUND)
831 ########################################################################
833 ########################################################################
836 mark_as_advanced(BUILD_TESTING)
839 add_subdirectory(tests)