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)" ${SHARED_LIBS_DEFAULT})
102 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
103 mark_as_advanced(GMX_MPI_IN_PLACE)
104 option(GMX_DLOPEN "Compile with dlopen, needed to read VMD supported file formats" ON)
105 mark_as_advanced(GMX_DLOPEN)
108 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
109 mark_as_advanced(GMX_IA32_ASM)
110 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
111 mark_as_advanced(GMX_X86_64_ASM)
113 option(USE_VERSION_H "Generate development version string/information" ON)
114 mark_as_advanced(USE_VERSION_H)
116 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
118 if(UNIX AND NOT APPLE AND NOT CYGWIN)
119 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer \".a\" static archives (NOTE: this is enabled only for UNIX (excluding APPLE and CYGWIN) platforms but it might not always work!" OFF)
120 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
123 ########################################################################
124 # Set up binary and library suffixing
125 ########################################################################
126 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
127 set(GMX_LIBS_SUFFIX ""
128 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
129 if (GMX_DEFAULT_SUFFIX)
130 set(GMX_BINARY_SUFFIX "")
131 set(GMX_LIBS_SUFFIX "")
133 set(GMX_BINARY_SUFFIX "_mpi")
134 set(GMX_LIBS_SUFFIX "_mpi")
137 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
138 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
141 set (GMX_BINARY_SUFFIX "-gpu")
142 set (GMX_LIBS_SUFFIX "_gpu")
144 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
145 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
146 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
147 else(GMX_DEFAULT_SUFFIX)
148 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
149 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
150 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
151 endif(GMX_DEFAULT_SUFFIX)
155 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
157 if(GMX_SOFTWARE_INVSQRT)
158 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
159 endif(GMX_SOFTWARE_INVSQRT)
160 if(GMX_POWERPC_INVSQRT)
161 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
162 endif(GMX_POWERPC_INVSQRT)
164 ########################################################################
165 #Process MPI settings
166 ########################################################################
169 There are known problems with some MPI implementations:
170 OpenMPI version < 1.4.1
171 MVAPICH2 version <= 1.4.1 *")
173 #message(FATAL_ERROR "Thread-based parallelization conflicts with MPI.")
174 set(GMX_THREADS OFF CACHE BOOL
175 "Thread-based parallelization conflicts with MPI." FORCE)
179 set(GROMACS_C_FLAGS ${GROMACS_FLAGS} ${MPI_COMPILE_FLAGS})
180 set(GROMACS_LINKER_FLAGS ${GROMACS_LINKER_FLAGS} ${MPI_LINK_FLAGS})
182 include_directories(${MPI_INCLUDE_PATH})
183 list(APPEND GMX_EXTRA_LIBRARIES ${MPI_LIBRARIES})
184 add_definitions( -DMPI ) #for FAHCORE
185 include(gmxTestMPI_IN_PLACE)
186 if (GMX_MPI_IN_PLACE)
187 gmx_test_mpi_in_place(MPI_IN_PLACE_EXISTS)
188 endif (GMX_MPI_IN_PLACE)
190 message(FATAL_ERROR "MPI support requested, but no MPI compiler found.")
192 include(gmxTestCatamount)
193 gmx_test_catamount(GMX_CRAY_XT3)
195 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_CRAY_XT3")
200 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_LIB_MPI")
204 #######################################################################
205 # Check for options incompatible with OpenMM build #
206 #######################################################################
208 cmake_minimum_required(VERSION 2.6.4)
209 # we'll use the built-in fft to avoid unnecessary dependencies
210 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
211 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
212 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
213 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
214 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
217 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
220 message(STATUS "Threads are not compatible with OpenMM build, disabled!")
221 set(GMX_THREADS OFF CACHE BOOL
222 "Threads are not compatible with OpenMM build, disabled!" FORCE)
224 if(GMX_SOFTWARE_INVSQRT)
225 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
226 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
227 endif(GMX_SOFTWARE_INVSQRT)
228 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
229 if(NOT GMX_ACCELERATION STREQUAL "NONE")
230 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
231 set(GMX_ACCELERATION "none" CACHE STRING
232 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
235 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
238 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
240 # mark as advanced the unused variables
241 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
242 GMX_QMMM_PROGRAM GMX_THREADS GMX_DOUBLE)
244 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
245 GMX_QMMM_PROGRAM GMX_THREADS GMX_DOUBLE)
249 ########################################################################
250 # Basic system tests (standard libraries, headers, functions, types) #
251 ########################################################################
252 include(CheckIncludeFiles)
253 check_include_files(string.h HAVE_STRING_H)
254 check_include_files(math.h HAVE_MATH_H)
255 check_include_files(limits.h HAVE_LIMITS_H)
256 check_include_files(memory.h HAVE_MEMORY_H)
257 check_include_files(unistd.h HAVE_UNISTD_H)
258 check_include_files(pwd.h HAVE_PWD_H)
259 check_include_files(stdint.h HAVE_STDINT_H)
260 check_include_files(stdlib.h HAVE_STDLIB_H)
261 check_include_files(pthread.h HAVE_PTHREAD_H)
262 check_include_files(dirent.h HAVE_DIRENT_H)
263 check_include_files(inttypes.h HAVE_INTTYPES_H)
264 check_include_files(regex.h HAVE_REGEX_H)
265 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
266 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
267 check_include_files(sys/time.h HAVE_SYS_TIME_H)
268 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
269 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
271 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
272 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
273 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
274 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
275 check_include_files(io.h HAVE_IO_H)
278 include(CheckFunctionExists)
279 check_function_exists(strcasecmp HAVE_STRCASECMP)
280 check_function_exists(strdup HAVE_STRDUP)
281 check_function_exists(vprintf HAVE_VPRINTF)
282 check_function_exists(memcmp HAVE_MEMCMP)
283 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
284 check_function_exists(memalign HAVE_MEMALIGN)
285 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
286 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
287 check_function_exists(isnan HAVE_ISNAN)
288 check_function_exists(_isnan HAVE__ISNAN)
289 check_function_exists(isfinite HAVE_ISFINITE)
290 check_function_exists(_isfinite HAVE__ISFINITE)
291 check_function_exists(fsync HAVE_FSYNC)
292 check_function_exists(_fileno HAVE__FILENO)
293 check_function_exists(fileno HAVE_FILENO)
294 check_function_exists(_commit HAVE__COMMIT)
296 include(CheckLibraryExists)
297 check_library_exists(m sqrt "" HAVE_LIBM)
298 check_library_exists(m cbrt "" HAVE_CBRT)
301 include(CheckTypeSize)
303 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
304 check_type_size("int" SIZEOF_INT)
305 check_type_size("long int" SIZEOF_LONG_INT)
306 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
307 check_type_size("off_t" SIZEOF_OFF_T)
308 check_type_size("void *" SIZEOF_VOIDP)
310 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
312 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
313 set(GMX_64_BIT FALSE)
314 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
316 # Check for some basic types that we *need*, so set these to int if they are not present
317 check_type_size(uid_t uid_t)
324 check_type_size(gid_t gid_t)
331 check_type_size(size_t size_t)
338 check_type_size(off_t off_t)
345 include(TestBigEndian)
346 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
351 ########################################################################
352 # Find external packages #
353 ########################################################################
354 if(UNIX AND NOT APPLE AND NOT CYGWIN)
355 if(GMX_PREFER_STATIC_LIBS)
356 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
357 if(BUILD_SHARED_LIBS)
358 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
359 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Enable shared libraries (can be problematic with MPI, Windows)" FORCE)
364 find_package(LibXml2)
367 include_directories(${LIBXML2_INCLUDE_DIR})
368 set(PKG_XML libxml-2.0)
369 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
373 option(GMX_X11 "Use X window system" OFF)
376 # X11 includes/libraries are only set in the ngmx subdirectory!
383 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREADS")
385 set(THREAD_MPI_LIB thread_mpi)
387 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
388 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
389 message(FATAL_ERROR "FFTW2 can't be used with threads. Try fftw3 or mkl.")
394 set(CUDA_BUILD_EMULATION OFF)
395 find_package(CUDA 3.1 REQUIRED)
396 add_definitions(-DGMX_OPENMM)
397 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
398 set(CUDA_VERBOSE_BUILD ON)
404 find_library(ACCELERATE_FRAMEWORK Accelerate)
405 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
408 # only bother with finding git and using version.h if the source is a git repo
409 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
411 # We need at least git v1.5.1 be able to parse git's date output. If not
412 # fund or the version is too small, we can't generate version information.
413 find_package(Git 1.5.1)
414 # this should at some point become VERSION_LESS
415 if(NOT Git_FOUND OR Git_VERSION STRLESS "1.5.1")
416 message("No compatible git version found, won't be able to generate proper development version information.")
417 set(USE_VERSION_H OFF)
421 set(USE_VERSION_H OFF)
425 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS})
428 ########################################################################
429 # Generate development version info for cache
430 ########################################################################
431 # set(GEN_VERSION_INFO_INTERNAL "ON")
432 # include(gmxGenerateVersionString)
434 ########################################################################
435 # Our own GROMACS tests
436 ########################################################################
438 add_definitions( -DHAVE_CONFIG_H )
439 include_directories(${CMAKE_BINARY_DIR}/src)
440 include_directories(${CMAKE_SOURCE_DIR}/include)
442 include(gmxCheckBuildUserTime)
443 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
445 include(gmxTestFloatFormat)
446 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
447 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
448 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
450 include(gmxTestLargeFiles)
451 gmx_test_large_files(GMX_LARGEFILES)
452 check_function_exists(fseeko HAVE_FSEEKO)
454 include(gmxTestSignal)
455 gmx_test_retsigtype(RETSIGTYPE)
456 gmx_test_sigusr1(HAVE_SIGUSR1)
458 include(gmxTestInline)
459 gmx_test_inline(INLINE_KEYWORD)
461 include(gmxTestRestrict)
462 gmx_test_inline(RESTRICT_KEYWORD)
464 include(gmxTestPipes)
465 gmx_test_pipes(HAVE_PIPES)
467 include(gmxTestInlineASM)
468 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
469 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
471 # turn on SSE if supported with reasonable defaults.
472 if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
473 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)")
475 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
478 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
480 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
483 # Determine the assembler/compiler to use
485 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
487 endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
490 gmx_test_xdr(GMX_SYSTEM_XDR)
491 if(NOT GMX_SYSTEM_XDR)
492 set(GMX_INTERNAL_XDR 1)
493 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
494 endif(NOT GMX_SYSTEM_XDR)
496 # Process nonbonded accelerated kernels settings
497 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
498 if(${GMX_ACCELERATION} STREQUAL "NONE")
500 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
502 if(CMAKE_GENERATOR MATCHES "Visual Studio")
503 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
505 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
507 mark_as_advanced(GMX_ASM_USEASM-NASM)
510 # for 32-bit compiles, we might need to turn on sse
511 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
513 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
515 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
517 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
519 endif (NOT GMX_64_BIT)
527 elseif(GMX_X86_64_ASM)
529 set(GMX_X86_64_SSE2 1)
531 set(GMX_X86_64_SSE 1)
535 # if(HAVE_PMMINTRIN_H)
537 # endif(HAVE_PMMINTRIN_H)
538 # if(HAVE_SMMINTRIN_H)
540 # endif(HAVE_SMMINTRIN_H)
542 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
544 #these are switch on by default sometimes
546 set(GMX_GMX_X86_64_ASM 0)
547 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
548 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
549 message(STATUS "Configuring for BlueGene")
551 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
552 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
553 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
554 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
555 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
556 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
557 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
558 set(GMX_THREADS OFF CACHE BOOL "Threads not compatible with BlueGene, disabled!" FORCE)
559 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
560 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use MASSV for BLAS on BlueGene" FORCE)
561 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use MASSV for LAPACK on BlueGene" FORCE)
562 list(APPEND GMX_EXTRA_LIBRARIES massv)
563 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
565 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
566 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
567 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
569 set(DISABLE_WATERWATER_NLIST 1)
570 set(DISABLE_WATER_NLIST 1)
571 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
572 check_include_files(altivec.h HAVE_ALTIVEC_H)
574 set(GMX_PPC_ALTIVEC 1)
575 endif(HAVE_ALTIVEC_H)
576 else(${GMX_ACCELERATION} STREQUAL "NONE")
577 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of auto, none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
578 endif(${GMX_ACCELERATION} STREQUAL "NONE")
580 if(GMX_FORTRAN OR GMX_POWER6)
582 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).")
584 enable_language(Fortran)
585 include(FortranCInterface)
586 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
587 if(extra_under_score)
589 endif(extra_under_score)
591 set(prefix "${prefix} ##")
595 set(F77_FUNCDEF "${prefix} NAME ## ${suffix}")
596 set(F77_FUNCDEF_ "${prefix} NAME ## ${suffix}${extrasuffix}")
598 set(F77_FUNCDEF "${prefix} name ## ${suffix}")
599 set(F77_FUNCDEF_ "${prefix} name ## ${suffix}${extrasuffix}")
601 else(GMX_FORTRAN OR GMX_POWER6)
602 set(F77_FUNCDEF "name ## _")
603 set(F77_FUNCDEF_ "name ## _")
604 endif(GMX_FORTRAN OR GMX_POWER6)
606 # Process QM/MM Settings
607 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
608 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
609 set(GMX_QMMM_GAUSSIAN 1)
610 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
611 set(GMX_QMMM_MOPAC 1)
612 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
613 set(GMX_QMMM_GAMESS 1)
614 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
616 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
618 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
619 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
620 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
622 # Process FFT library settings - if not OpenMM build
623 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
626 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
627 # MESSAGE(STATUS "Using external FFT library - fftw3")
629 find_package(FFTW3 REQUIRED)
630 include_directories(${FFTW3_INCLUDE_DIR})
631 set(FFT_LIBRARIES ${FFTW3_LIBRARIES})
634 find_package(FFTW3F REQUIRED)
635 include_directories(${FFTW3F_INCLUDE_DIR})
636 set(FFT_LIBRARIES ${FFTW3F_LIBRARIES})
637 set(PKG_FFT "fftw3f")
640 if(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
641 MESSAGE(FATAL_ERROR "Cannot find fftw3 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
642 endif(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
646 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
647 # MESSAGE(STATUS "Using external FFT library - fftw2")
649 find_package(FFTW2 REQUIRED)
651 find_package(FFTW2F REQUIRED)
655 MESSAGE(FATAL_ERROR "Cannot find fftw2 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
656 endif(NOT FFTW2_FOUND)
657 include_directories(${FFTW2_INCLUDE_DIR})
658 set(FFT_LIBRARIES ${FFTW2_LIBRARIES})
659 set(PKG_FFT_LIBS ${FFTW2_LIBRARIES})
661 if("${FFTW2_LIBRARIES}" MATCHES "dfftw")
662 set(FFTW2_NAME_DFFTW 1)
663 elseif("${FFTW2_LIBRARIES}" MATCHES "sfftw")
664 set(FFTW2_NAME_SFFTW 1)
665 else("${FFTW2_LIBRARIES}" MATCHES "dfftw")
666 set(FFTW2_NAME_FFTW 1)
667 endif("${FFTW2_LIBRARIES}" MATCHES "dfftw")
670 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
671 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
672 find_package(MKL REQUIRED)
673 include_directories(${MKL_INCLUDE_DIR})
674 set(FFT_LIBRARIES ${MKL_LIBRARIES})
675 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
680 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
681 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
682 # set(GMX_FFT_ACML 1)
683 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
684 MESSAGE(STATUS "Using internal FFT library - fftpack")
685 set(GMX_FFT_FFTPACK 1)
686 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
687 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, fftw2, mkl, acml, fftpack")
688 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
690 # MKL has BLAS/LAPACK routines
691 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
692 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
693 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
694 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
695 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external LAPACK instead of built-in")
696 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
697 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
698 mark_as_advanced(GMX_EXTERNAL_LAPACK)
699 mark_as_advanced(GMX_EXTERNAL_BLAS)
701 # Math and thread libraries must often come after all others when linking...
703 list(APPEND GMX_EXTRA_LIBRARIES m)
709 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
710 "Path to swindirect.h")
711 include_directories(${COREWRAP_INCLUDE_DIR})
714 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
715 # these are set after everything else
716 if (NOT DEFINED GROMACS_C_FLAGS_SET)
717 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
719 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
720 "Flags used by the compiler during all build types" FORCE)
721 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
722 "Flags used by the compiler during all build types" FORCE)
723 set(CMAKE_EXE_LINKER_FLAGS
724 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
725 CACHE STRING "Linker flags" FORCE)
726 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
728 ########################################################################
729 # Specify install locations and which subdirectories to process #
730 ########################################################################
732 set(LIB_INSTALL_DIR "${CMAKE_INSTALL_PREFIX}/${LIB}")
734 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
736 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
737 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
738 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
739 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
741 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
743 ##################################################################
744 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
745 ##################################################################
746 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
747 set(CMAKE_SKIP_BUILD_RPATH FALSE)
748 set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
749 set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}")
750 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
753 add_subdirectory(share)
754 add_subdirectory(include)
755 add_subdirectory(man)
756 add_subdirectory(src)
757 add_subdirectory(scripts)
759 #######################
761 #######################
763 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
764 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
766 ###########################
767 ADD_CUSTOM_TARGET(uninstall
768 "${CMAKE_COMMAND}" -P
769 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
770 ###########################
773 ########################################################################
775 ########################################################################
778 mark_as_advanced(BUILD_TESTING)
781 add_test(TestBuildAll make)
782 add_subdirectory(tests)