1 cmake_minimum_required(VERSION 2.6)
5 mark_as_advanced(DART_ROOT)
6 # PROJECT_VERSION should have the following structure:
7 # VERSION[-dev-SUFFIX] where the VERSION can have any form and the suffix
8 set(PROJECT_VERSION "4.5.1")
9 set(CUSTOM_VERSION_STRING ""
10 CACHE STRING "Custom version string (if empty, use hard-coded default)")
11 mark_as_advanced(CUSTOM_VERSION_STRING)
12 if (CUSTOM_VERSION_STRING)
13 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
14 endif (CUSTOM_VERSION_STRING)
16 # It is a bit irritating, but this has to be set separately for now!
17 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
18 SET(CPACK_PACKAGE_VERSION_MINOR "5")
19 SET(CPACK_PACKAGE_VERSION_PATCH "1")
22 # Cmake modules/macros are in a subdirectory to keep this file cleaner
23 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
25 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
26 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
29 if(NOT CMAKE_BUILD_TYPE)
30 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
31 endif(NOT CMAKE_BUILD_TYPE)
35 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
36 set(CPACK_PACKAGE_VENDOR "gromacs.org")
37 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
38 set(CPACK_SET_DESTDIR "ON")
39 set(CPACK_INCLUDE_TOPLEVEL_DIRECTORY 0)
40 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
41 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
42 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt")
43 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
45 #must come after all cpack settings!
49 ########################################################################
50 # Fix stupid flags on MSVC
51 ########################################################################
52 SET(SHARED_LIBS_DEFAULT ON)
53 IF(CMAKE_GENERATOR MATCHES "Visual Studio")
54 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
55 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
56 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
57 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
58 SET(SHARED_LIBS_DEFAULT OFF)
59 ENDIF(CMAKE_GENERATOR MATCHES "Visual Studio")
61 set(GMX_EXTRA_LIBRARIES)
65 ######################################################################
67 # these need ot be done early (before further tests).
68 #####################################################################
70 include(CheckCCompilerFlag)
71 include(CheckCXXCompilerFlag)
76 ########################################################################
77 # User input options #
78 ########################################################################
79 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
80 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
81 option(GMX_THREADS "Build a parallel (thread-based) version of GROMACS (cannot be combined with MPI yet)" ON)
82 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
83 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
84 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" ON)
85 mark_as_advanced(GMX_POWERPC_INVSQRT)
86 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
87 mark_as_advanced(GMX_FAHCORE)
88 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
89 set(GMX_ACCELERATION "auto"
90 CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran")
92 set(GMX_FFT_LIBRARY "fftw3"
93 CACHE STRING "FFT library choices: fftw3,fftw2,mkl,fftpack[built-in]")
94 option(GMX_DISABLE_FFTW_MEASURE
95 "Do not optimize FFTW setups (not needed with SSE)" OFF)
96 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
97 set(GMX_QMMM_PROGRAM "none"
98 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
99 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
100 mark_as_advanced(GMX_BROKEN_CALLOC)
101 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
102 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
103 mark_as_advanced(GMX_MPI_IN_PLACE)
104 option(GMX_DLOPEN "Compile with dlopen, needed to read VMD supported file formats" ON)
105 mark_as_advanced(GMX_DLOPEN)
108 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
109 mark_as_advanced(GMX_IA32_ASM)
110 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
111 mark_as_advanced(GMX_X86_64_ASM)
113 option(USE_VERSION_H "Generate development version string/information" ON)
114 mark_as_advanced(USE_VERSION_H)
116 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
118 ########################################################################
119 # Set up binary and library suffixing
120 ########################################################################
121 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
122 set(GMX_LIBS_SUFFIX ""
123 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
124 if (GMX_DEFAULT_SUFFIX)
125 set(GMX_BINARY_SUFFIX "")
126 set(GMX_LIBS_SUFFIX "")
128 set(GMX_BINARY_SUFFIX "_mpi")
129 set(GMX_LIBS_SUFFIX "_mpi")
132 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
133 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
136 set (GMX_BINARY_SUFFIX "-gpu")
137 set (GMX_LIBS_SUFFIX "_gpu")
139 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
140 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
141 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
142 else(GMX_DEFAULT_SUFFIX)
143 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
144 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
145 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
146 endif(GMX_DEFAULT_SUFFIX)
150 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
152 if(GMX_SOFTWARE_INVSQRT)
153 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
154 endif(GMX_SOFTWARE_INVSQRT)
155 if(GMX_POWERPC_INVSQRT)
156 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
157 endif(GMX_POWERPC_INVSQRT)
159 ########################################################################
160 #Process MPI settings
161 ########################################################################
164 There are known problems with some MPI implementations:
165 OpenMPI version < 1.4.1
166 MVAPICH2 version <= 1.4.1 *")
168 #message(FATAL_ERROR "Thread-based parallelization conflicts with MPI.")
169 set(GMX_THREADS OFF CACHE BOOL
170 "Thread-based parallelization conflicts with MPI." FORCE)
174 set(GROMACS_C_FLAGS ${GROMACS_FLAGS} ${MPI_COMPILE_FLAGS})
175 set(GROMACS_LINKER_FLAGS ${GROMACS_LINKER_FLAGS} ${MPI_LINK_FLAGS})
177 include_directories(${MPI_INCLUDE_PATH})
178 list(APPEND GMX_EXTRA_LIBRARIES ${MPI_LIBRARIES})
179 add_definitions( -DMPI ) #for FAHCORE
180 include(gmxTestMPI_IN_PLACE)
181 if (GMX_MPI_IN_PLACE)
182 gmx_test_mpi_in_place(MPI_IN_PLACE_EXISTS)
183 endif (GMX_MPI_IN_PLACE)
185 message(FATAL_ERROR "MPI support requested, but no MPI compiler found.")
187 include(gmxTestCatamount)
188 gmx_test_catamount(GMX_CRAY_XT3)
190 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_CRAY_XT3")
195 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_LIB_MPI")
199 #######################################################################
200 # Check for options incompatible with OpenMM build #
201 #######################################################################
203 cmake_minimum_required(VERSION 2.6.4)
204 # we'll use the built-in fft to avoid unnecessary dependencies
205 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
206 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
207 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
208 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
209 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
212 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
215 message(STATUS "Threads are not compatible with OpenMM build, disabled!")
216 set(GMX_THREADS OFF CACHE BOOL
217 "Threads are not compatible with OpenMM build, disabled!" FORCE)
219 if(GMX_SOFTWARE_INVSQRT)
220 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
221 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
222 endif(GMX_SOFTWARE_INVSQRT)
223 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
224 if(NOT GMX_ACCELERATION STREQUAL "NONE")
225 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
226 set(GMX_ACCELERATION "none" CACHE STRING
227 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
230 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
233 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
235 # mark as advanced the unused variables
236 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
237 GMX_QMMM_PROGRAM GMX_THREADS GMX_DOUBLE)
239 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
240 GMX_QMMM_PROGRAM GMX_THREADS GMX_DOUBLE)
244 ########################################################################
245 # Basic system tests (standard libraries, headers, functions, types) #
246 ########################################################################
247 include(CheckIncludeFiles)
248 check_include_files(string.h HAVE_STRING_H)
249 check_include_files(math.h HAVE_MATH_H)
250 check_include_files(limits.h HAVE_LIMITS_H)
251 check_include_files(memory.h HAVE_MEMORY_H)
252 check_include_files(unistd.h HAVE_UNISTD_H)
253 check_include_files(pwd.h HAVE_PWD_H)
254 check_include_files(stdint.h HAVE_STDINT_H)
255 check_include_files(stdlib.h HAVE_STDLIB_H)
256 check_include_files(pthread.h HAVE_PTHREAD_H)
257 check_include_files(dirent.h HAVE_DIRENT_H)
258 check_include_files(inttypes.h HAVE_INTTYPES_H)
259 check_include_files(regex.h HAVE_REGEX_H)
260 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
261 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
262 check_include_files(sys/time.h HAVE_SYS_TIME_H)
263 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
264 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
266 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
267 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
268 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
269 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
270 check_include_files(io.h HAVE_IO_H)
273 include(CheckFunctionExists)
274 check_function_exists(strcasecmp HAVE_STRCASECMP)
275 check_function_exists(strdup HAVE_STRDUP)
276 check_function_exists(vprintf HAVE_VPRINTF)
277 check_function_exists(memcmp HAVE_MEMCMP)
278 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
279 check_function_exists(memalign HAVE_MEMALIGN)
280 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
281 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
282 check_function_exists(isnan HAVE_ISNAN)
283 check_function_exists(_isnan HAVE__ISNAN)
284 check_function_exists(isfinite HAVE_ISFINITE)
285 check_function_exists(_isfinite HAVE__ISFINITE)
286 check_function_exists(fsync HAVE_FSYNC)
287 check_function_exists(_fileno HAVE__FILENO)
288 check_function_exists(fileno HAVE_FILENO)
289 check_function_exists(_commit HAVE__COMMIT)
291 include(CheckLibraryExists)
292 check_library_exists(m sqrt "" HAVE_LIBM)
293 check_library_exists(m cbrt "" HAVE_CBRT)
296 include(CheckTypeSize)
298 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
299 check_type_size("int" SIZEOF_INT)
300 check_type_size("long int" SIZEOF_LONG_INT)
301 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
302 check_type_size("off_t" SIZEOF_OFF_T)
303 check_type_size("void *" SIZEOF_VOIDP)
305 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
307 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
308 set(GMX_64_BIT FALSE)
309 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
311 # Check for some basic types that we *need*, so set these to int if they are not present
312 check_type_size(uid_t uid_t)
319 check_type_size(gid_t gid_t)
326 check_type_size(size_t size_t)
333 check_type_size(off_t off_t)
340 include(TestBigEndian)
341 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
346 ########################################################################
347 # Find external packages #
348 ########################################################################
350 find_package(LibXml2)
353 include_directories(${LIBXML2_INCLUDE_DIR})
354 set(PKG_XML libxml-2.0)
355 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
359 option(GMX_X11 "Use X window system" OFF)
362 # X11 includes/libraries are only set in the ngmx subdirectory!
369 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREADS")
371 set(THREAD_MPI_LIB thread_mpi)
373 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
374 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
375 message(FATAL_ERROR "FFTW2 can't be used with threads. Try fftw3 or mkl.")
380 set(CUDA_BUILD_EMULATION OFF)
381 find_package(CUDA 3.1 REQUIRED)
382 add_definitions(-DGMX_OPENMM)
383 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
384 set(CUDA_VERBOSE_BUILD ON)
390 find_library(ACCELERATE_FRAMEWORK Accelerate)
391 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
394 # only bother with finding git and using version.h if the source is a git repo
395 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
397 # We need at least git v1.5.1 be able to parse git's date output. If not
398 # fund or the version is too small, we can't generate version information.
399 find_package(Git 1.5.1)
400 # this should at some point become VERSION_LESS
401 if(NOT Git_FOUND OR Git_VERSION STRLESS "1.5.1")
402 message("No compatible git version found, won't be able to generate proper development version information.")
403 set(USE_VERSION_H OFF)
407 set(USE_VERSION_H OFF)
411 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS})
414 ########################################################################
415 # Generate development version info for cache
416 ########################################################################
417 # set(GEN_VERSION_INFO_INTERNAL "ON")
418 # include(gmxGenerateVersionString)
420 ########################################################################
421 # Our own GROMACS tests
422 ########################################################################
424 add_definitions( -DHAVE_CONFIG_H )
425 include_directories(${CMAKE_BINARY_DIR}/src)
426 include_directories(${CMAKE_SOURCE_DIR}/include)
428 include(gmxCheckBuildUserTime)
429 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
431 include(gmxTestFloatFormat)
432 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
433 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
434 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
436 include(gmxTestLargeFiles)
437 gmx_test_large_files(GMX_LARGEFILES)
438 check_function_exists(fseeko HAVE_FSEEKO)
440 include(gmxTestSignal)
441 gmx_test_retsigtype(RETSIGTYPE)
442 gmx_test_sigusr1(HAVE_SIGUSR1)
444 include(gmxTestInline)
445 gmx_test_inline(INLINE_KEYWORD)
447 include(gmxTestRestrict)
448 gmx_test_inline(RESTRICT_KEYWORD)
450 include(gmxTestPipes)
451 gmx_test_pipes(HAVE_PIPES)
453 include(gmxTestInlineASM)
454 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
455 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
457 # turn on SSE if supported with reasonable defaults.
458 if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
459 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)")
461 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
464 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
466 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
469 # Determine the assembler/compiler to use
471 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
473 endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
476 gmx_test_xdr(GMX_SYSTEM_XDR)
477 if(NOT GMX_SYSTEM_XDR)
478 set(GMX_INTERNAL_XDR 1)
479 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
480 endif(NOT GMX_SYSTEM_XDR)
482 # Process nonbonded accelerated kernels settings
483 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
484 if(${GMX_ACCELERATION} STREQUAL "NONE")
486 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
488 if(CMAKE_GENERATOR MATCHES "Visual Studio")
489 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
491 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
493 mark_as_advanced(GMX_ASM_USEASM-NASM)
496 # for 32-bit compiles, we might need to turn on sse
497 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
499 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
501 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
503 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
505 endif (NOT GMX_64_BIT)
513 elseif(GMX_X86_64_ASM)
515 set(GMX_X86_64_SSE2 1)
517 set(GMX_X86_64_SSE 1)
521 # if(HAVE_PMMINTRIN_H)
523 # endif(HAVE_PMMINTRIN_H)
524 # if(HAVE_SMMINTRIN_H)
526 # endif(HAVE_SMMINTRIN_H)
528 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
530 #these are switch on by default sometimes
532 set(GMX_GMX_X86_64_ASM 0)
533 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
534 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
535 message(STATUS "Configuring for BlueGene")
537 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
538 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
539 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
540 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
541 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
542 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
543 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
544 set(GMX_THREADS OFF CACHE BOOL "Threads not compatible with BlueGene, disabled!" FORCE)
545 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
546 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use MASSV for BLAS on BlueGene" FORCE)
547 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use MASSV for LAPACK on BlueGene" FORCE)
548 list(APPEND GMX_EXTRA_LIBRARIES massv)
549 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
551 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
552 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
553 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
555 set(DISABLE_WATERWATER_NLIST 1)
556 set(DISABLE_WATER_NLIST 1)
557 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
558 check_include_files(altivec.h HAVE_ALTIVEC_H)
560 set(GMX_PPC_ALTIVEC 1)
561 endif(HAVE_ALTIVEC_H)
562 else(${GMX_ACCELERATION} STREQUAL "NONE")
563 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of auto, none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
564 endif(${GMX_ACCELERATION} STREQUAL "NONE")
566 if(GMX_FORTRAN OR GMX_POWER6)
568 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).")
570 enable_language(Fortran)
571 include(FortranCInterface)
572 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
573 if(extra_under_score)
575 endif(extra_under_score)
577 set(prefix "${prefix} ##")
581 set(F77_FUNCDEF "${prefix} NAME ## ${suffix}")
582 set(F77_FUNCDEF_ "${prefix} NAME ## ${suffix}${extrasuffix}")
584 set(F77_FUNCDEF "${prefix} name ## ${suffix}")
585 set(F77_FUNCDEF_ "${prefix} name ## ${suffix}${extrasuffix}")
587 else(GMX_FORTRAN OR GMX_POWER6)
588 set(F77_FUNCDEF "name ## _")
589 set(F77_FUNCDEF_ "name ## _")
590 endif(GMX_FORTRAN OR GMX_POWER6)
592 # Process QM/MM Settings
593 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
594 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
595 set(GMX_QMMM_GAUSSIAN 1)
596 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
597 set(GMX_QMMM_MOPAC 1)
598 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
599 set(GMX_QMMM_GAMESS 1)
600 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
602 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
604 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
605 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
606 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
608 # Process FFT library settings - if not OpenMM build
609 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
612 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
613 # MESSAGE(STATUS "Using external FFT library - fftw3")
615 find_package(FFTW3 REQUIRED)
616 include_directories(${FFTW3_INCLUDE_DIR})
617 set(FFT_LIBRARIES ${FFTW3_LIBRARIES})
620 find_package(FFTW3F REQUIRED)
621 include_directories(${FFTW3F_INCLUDE_DIR})
622 set(FFT_LIBRARIES ${FFTW3F_LIBRARIES})
623 set(PKG_FFT "fftw3f")
626 if(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
627 MESSAGE(FATAL_ERROR "Cannot find fftw3 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
628 endif(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
632 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
633 # MESSAGE(STATUS "Using external FFT library - fftw2")
635 find_package(FFTW2 REQUIRED)
637 find_package(FFTW2F REQUIRED)
641 MESSAGE(FATAL_ERROR "Cannot find fftw2 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
642 endif(NOT FFTW2_FOUND)
643 include_directories(${FFTW2_INCLUDE_DIR})
644 set(FFT_LIBRARIES ${FFTW2_LIBRARIES})
645 set(PKG_FFT_LIBS ${FFTW2_LIBRARIES})
647 if("${FFTW2_LIBRARIES}" MATCHES "dfftw")
648 set(FFTW2_NAME_DFFTW 1)
649 elseif("${FFTW2_LIBRARIES}" MATCHES "sfftw")
650 set(FFTW2_NAME_SFFTW 1)
651 else("${FFTW2_LIBRARIES}" MATCHES "dfftw")
652 set(FFTW2_NAME_FFTW 1)
653 endif("${FFTW2_LIBRARIES}" MATCHES "dfftw")
656 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
657 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
658 find_package(MKL REQUIRED)
659 include_directories(${MKL_INCLUDE_DIR})
660 set(FFT_LIBRARIES ${MKL_LIBRARIES})
661 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
666 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
667 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
668 # set(GMX_FFT_ACML 1)
669 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
670 MESSAGE(STATUS "Using internal FFT library - fftpack")
671 set(GMX_FFT_FFTPACK 1)
672 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
673 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, fftw2, mkl, acml, fftpack")
674 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
676 # MKL has BLAS/LAPACK routines
677 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
678 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
679 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
680 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
681 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external LAPACK instead of built-in")
682 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
683 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
684 mark_as_advanced(GMX_EXTERNAL_LAPACK)
685 mark_as_advanced(GMX_EXTERNAL_BLAS)
687 # Math and thread libraries must often come after all others when linking...
689 list(APPEND GMX_EXTRA_LIBRARIES m)
695 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
696 "Path to swindirect.h")
697 include_directories(${COREWRAP_INCLUDE_DIR})
700 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
701 # these are set after everything else
702 if (NOT DEFINED GROMACS_C_FLAGS_SET)
703 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
705 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
706 "Flags used by the compiler during all build types" FORCE)
707 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
708 "Flags used by the compiler during all build types" FORCE)
709 set(CMAKE_EXE_LINKER_FLAGS
710 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
711 CACHE STRING "Linker flags" FORCE)
712 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
714 ########################################################################
715 # Specify install locations and which subdirectories to process #
716 ########################################################################
718 set(LIB_INSTALL_DIR "${CMAKE_INSTALL_PREFIX}/${LIB}")
720 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
722 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
723 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
724 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
725 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
727 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
729 ##################################################################
730 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
731 ##################################################################
732 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
733 set(CMAKE_SKIP_BUILD_RPATH FALSE)
734 set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
735 set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}")
736 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
739 add_subdirectory(share)
740 add_subdirectory(include)
741 add_subdirectory(man)
742 add_subdirectory(src)
743 add_subdirectory(scripts)
745 #######################
747 #######################
749 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
750 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
752 ###########################
753 ADD_CUSTOM_TARGET(uninstall
754 "${CMAKE_COMMAND}" -P
755 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
756 ###########################
759 ########################################################################
761 ########################################################################
764 mark_as_advanced(BUILD_TESTING)
767 add_test(TestBuildAll make)
768 add_subdirectory(tests)