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 "" 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 needed!)" 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)" ON)
82 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
83 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
84 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
85 mark_as_advanced(GMX_FAHCORE)
86 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library" OFF)
87 set(GMX_ACCELERATION "auto"
88 CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec")
90 set(GMX_FFT_LIBRARY "fftw3"
91 CACHE STRING "FFT library choices: fftw3,fftw2,mkl,fftpack[built-in]")
92 option(GMX_DISABLE_FFTW_MEASURE
93 "Do not optimize FFTW setups (not needed with SSE)" OFF)
94 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
95 set(GMX_QMMM_PROGRAM "none"
96 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
97 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
98 mark_as_advanced(GMX_BROKEN_CALLOC)
99 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
100 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
101 mark_as_advanced(GMX_MPI_IN_PLACE)
102 option(GMX_DLOPEN "Compile with dlopen, needed to read VMD supported file formats" ON)
103 mark_as_advanced(GMX_DLOPEN)
106 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
107 mark_as_advanced(GMX_IA32_ASM)
108 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
109 mark_as_advanced(GMX_X86_64_ASM)
111 option(USE_VERSION_H "Generate development version string/information" ON)
112 mark_as_advanced(USE_VERSION_H)
114 option(GMX_DEFAULT_SUFFIX "Use default GROMACS suffixes" ON)
115 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double).")
116 set(GMX_LIBS_SUFFIX ""
117 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for mpi, _mpi_d for mpi and double).")
118 if (GMX_DEFAULT_SUFFIX)
120 set(GMX_LIBS_SUFFIX "_mpi")
123 set (GMX_BINARY_SUFFIX "_d")
124 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
126 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
127 else(GMX_DEFAULT_SUFFIX)
128 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
129 endif(GMX_DEFAULT_SUFFIX)
133 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
135 if(GMX_SOFTWARE_INVSQRT)
136 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
137 endif(GMX_SOFTWARE_INVSQRT)
139 ########################################################################
140 #Process MPI settings
141 ########################################################################
144 There are known problems with some MPI implementations:
145 OpenMPI version < 1.4.1
146 MVAPICH2 version <= 1.4.1 *")
148 #message(FATAL_ERROR "Thread-based parallelization conflicts with MPI.")
149 set(GMX_THREADS OFF CACHE BOOL
150 "Thread-based parallelization conflicts with MPI." FORCE)
154 set(GROMACS_C_FLAGS ${GROMACS_FLAGS} ${MPI_COMPILE_FLAGS})
155 set(GROMACS_LINKER_FLAGS ${GROMACS_LINKER_FLAGS} ${MPI_LINK_FLAGS})
157 include_directories(${MPI_INCLUDE_PATH})
158 list(APPEND GMX_EXTRA_LIBRARIES ${MPI_LIBRARIES})
159 add_definitions( -DMPI ) #for FAHCORE
160 include(gmxTestMPI_IN_PLACE)
161 if (GMX_MPI_IN_PLACE)
162 gmx_test_mpi_in_place(MPI_IN_PLACE_EXISTS)
163 endif (GMX_MPI_IN_PLACE)
165 message(FATAL_ERROR "MPI support requested, but no MPI compiler found.")
167 include(gmxTestCatamount)
168 gmx_test_catamount(GMX_CRAY_XT3)
170 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_CRAY_XT3")
175 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_LIB_MPI")
179 #######################################################################
180 # Check for options incompatible with OpenMM build #
181 #######################################################################
183 cmake_minimum_required(VERSION 2.6.4)
184 # we'll use the built-in fft to avoid unnecessary dependencies
185 message(STATUS "No external FFT libraries needed for the OpenMM build, using fftpack!")
186 set (GMX_FFT_LIBRARY "fftpack" CACHE STRING
187 "No external FFT libraries needed for the OpenMM build, using fftpack!" FORCE)
189 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
192 message(STATUS "Threads not compatible with OpenMM build, disabled!")
193 set(GMX_THREADS OFF CACHE BOOL
194 "Threads not compatible with OpenMM build, disabled!" FORCE)
196 if(GMX_SOFTWARE_INVSQRT)
197 set(GMX_SOFTWARE_INVSQRT OFF FORCE)
198 endif(GMX_SOFTWARE_INVSQRT)
199 if(NOT GMX_ACCELERATION MATCHES "^(none|None|NONE)")
200 message(WARNING "CPU-based acceleration turned off, OpenMM does not support/need any!")
201 unset(GMX_ACCELERATION CACHE)
202 set(GMX_ACCELERATION "none" CACHE STRING
203 "CPU-based acceleration turned off, OpenMM does not support/need any!" FORCE)
206 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
211 ########################################################################
212 # Basic system tests (standard libraries, headers, functions, types) #
213 ########################################################################
214 include(CheckIncludeFiles)
215 check_include_files(string.h HAVE_STRING_H)
216 check_include_files(math.h HAVE_MATH_H)
217 check_include_files(limits.h HAVE_LIMITS_H)
218 check_include_files(memory.h HAVE_MEMORY_H)
219 check_include_files(unistd.h HAVE_UNISTD_H)
220 check_include_files(pwd.h HAVE_PWD_H)
221 check_include_files(stdint.h HAVE_STDINT_H)
222 check_include_files(stdlib.h HAVE_STDLIB_H)
223 check_include_files(pthread.h HAVE_PTHREAD_H)
224 check_include_files(dirent.h HAVE_DIRENT_H)
225 check_include_files(inttypes.h HAVE_INTTYPES_H)
226 check_include_files(regex.h HAVE_REGEX_H)
227 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
228 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
229 check_include_files(sys/time.h HAVE_SYS_TIME_H)
230 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
231 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
233 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
234 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
235 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
236 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
237 check_include_files(io.h HAVE_IO_H)
240 include(CheckFunctionExists)
241 check_function_exists(strcasecmp HAVE_STRCASECMP)
242 check_function_exists(strdup HAVE_STRDUP)
243 check_function_exists(vprintf HAVE_VPRINTF)
244 check_function_exists(memcmp HAVE_MEMCMP)
245 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
246 check_function_exists(memalign HAVE_MEMALIGN)
247 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
248 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
249 check_function_exists(isnan HAVE_ISNAN)
250 check_function_exists(_isnan HAVE__ISNAN)
251 check_function_exists(isfinite HAVE_ISFINITE)
252 check_function_exists(_isfinite HAVE__ISFINITE)
253 check_function_exists(fsync HAVE_FSYNC)
254 check_function_exists(_fileno HAVE__FILENO)
255 check_function_exists(fileno HAVE_FILENO)
256 check_function_exists(_commit HAVE__COMMIT)
258 include(CheckLibraryExists)
259 check_library_exists(m sqrt "" HAVE_LIBM)
260 check_library_exists(m cbrt "" HAVE_CBRT)
263 include(CheckTypeSize)
265 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
266 check_type_size("int" SIZEOF_INT)
267 check_type_size("long int" SIZEOF_LONG_INT)
268 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
269 check_type_size("off_t" SIZEOF_OFF_T)
270 check_type_size("void *" SIZEOF_VOIDP)
272 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
274 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
275 set(GMX_64_BIT FALSE)
276 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
278 # Check for some basic types that we *need*, so set these to int if they are not present
279 check_type_size(uid_t uid_t)
286 check_type_size(gid_t gid_t)
293 check_type_size(size_t size_t)
300 check_type_size(off_t off_t)
307 include(TestBigEndian)
308 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
313 ########################################################################
314 # Find external packages #
315 ########################################################################
317 find_package(LibXml2)
320 include_directories(${LIBXML2_INCLUDE_DIR})
321 set(PKG_XML libxml-2.0)
322 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
326 option(GMX_X11 "Use X window system" OFF)
329 # X11 includes/libraries are only set in the ngmx subdirectory!
336 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREADS")
338 set(THREAD_MPI_LIB thread_mpi)
340 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
341 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
342 message(FATAL_ERROR "FFTW2 can't be used with threads. Try fftw3 or mkl.")
347 set(CUDA_BUILD_EMULATION OFF)
348 find_package(CUDA 3.1 REQUIRED)
349 add_definitions(-DGMX_OPENMM)
350 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
351 set(CUDA_VERBOSE_BUILD ON)
357 find_library(ACCELERATE_FRAMEWORK Accelerate)
358 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
361 # only bother with finding git and using version.h if the source is a git repo
362 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
364 # We need at least git v1.5.1 be able to parse git's date output. If not
365 # fund or the version is too small, we can't generate version information.
366 find_package(Git 1.5.1)
367 # this should at some point become VERSION_LESS
368 if(NOT Git_FOUND OR Git_VERSION STRLESS "1.5.1")
369 message("No compatible git version found, won't be able to generate proper development version information.")
373 set(USE_VERSION_H OFF)
377 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS})
380 ########################################################################
381 # Generate development version info for cache
382 ########################################################################
383 # set(GEN_VERSION_INFO_INTERNAL "ON")
384 # include(gmxGenerateVersionString)
386 ########################################################################
387 # Our own GROMACS tests
388 ########################################################################
390 add_definitions( -DHAVE_CONFIG_H )
391 include_directories(${CMAKE_BINARY_DIR}/src)
392 include_directories(${CMAKE_SOURCE_DIR}/include)
394 include(gmxCheckBuildUserTime)
395 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
397 include(gmxTestFloatFormat)
398 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
399 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
400 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
402 include(gmxTestLargeFiles)
403 gmx_test_large_files(GMX_LARGEFILES)
404 check_function_exists(fseeko HAVE_FSEEKO)
406 include(gmxTestSignal)
407 gmx_test_retsigtype(RETSIGTYPE)
408 gmx_test_sigusr1(HAVE_SIGUSR1)
410 include(gmxTestInline)
411 gmx_test_inline(INLINE_KEYWORD)
413 include(gmxTestRestrict)
414 gmx_test_inline(RESTRICT_KEYWORD)
416 include(gmxTestPipes)
417 gmx_test_pipes(HAVE_PIPES)
419 include(gmxTestInlineASM)
420 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
421 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
423 # turn on SSE if supported with reasonable defaults.
424 if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
425 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)")
427 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec" FORCE)
430 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
432 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
435 # Determine the assembler/compiler to use
437 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec" FORCE)
439 endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
443 gmx_test_xdr(GMX_SYSTEM_XDR)
444 if(NOT GMX_SYSTEM_XDR)
445 set(GMX_INTERNAL_XDR 1)
446 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
447 endif(NOT GMX_SYSTEM_XDR)
449 if(GMX_FORTRAN OR GMX_POWER6)
450 enable_language(Fortran)
451 include(FortranCInterface)
452 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
453 if(extra_under_score)
455 endif(extra_under_score)
458 set(F77_FUNCDEF "${prefix} ## NAME ## ${suffix}")
459 set(F77_FUNCDEF_ "${prefix} ## NAME ## ${suffix}${extrasuffix}")
461 set(F77_FUNCDEF "${prefix} ## name ## ${suffix}")
462 set(F77_FUNCDEF_ "${prefix} ## name ## ${suffix}${extrasuffix}")
464 else(GMX_FORTRAN OR GMX_POWER6)
465 set(F77_FUNCDEF "name ## _")
466 set(F77_FUNCDEF_ "name ## _")
467 endif(GMX_FORTRAN OR GMX_POWER6)
470 # Process nonbonded accelerated kernels settings
471 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
472 if(${GMX_ACCELERATION} STREQUAL "NONE")
474 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
476 if(CMAKE_GENERATOR MATCHES "Visual Studio")
477 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
479 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
481 mark_as_advanced(GMX_ASM_USEASM-NASM)
484 # for 32-bit compiles, we might need to turn on sse
485 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
487 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
489 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
491 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
493 endif (NOT GMX_64_BIT)
501 elseif(GMX_X86_64_ASM)
503 set(GMX_X86_64_SSE2 1)
505 set(GMX_X86_64_SSE 1)
509 # if(HAVE_PMMINTRIN_H)
511 # endif(HAVE_PMMINTRIN_H)
512 # if(HAVE_SMMINTRIN_H)
514 # endif(HAVE_SMMINTRIN_H)
516 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
518 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
520 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
522 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
524 set(DISABLE_WATERWATER_NLIST 1)
525 set(DISABLE_WATER_NLIST 1)
526 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
527 check_include_files(altivec.h HAVE_ALTIVEC_H)
529 set(GMX_PPC_ALTIVEC 1)
530 endif(HAVE_ALTIVEC_H)
531 else(${GMX_ACCELERATION} STREQUAL "NONE")
532 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of auto, none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
533 endif(${GMX_ACCELERATION} STREQUAL "NONE")
541 # Process QM/MM Settings
542 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
543 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
544 set(GMX_QMMM_GAUSSIAN 1)
545 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
546 set(GMX_QMMM_MOPAC 1)
547 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
548 set(GMX_QMMM_GAMESS 1)
549 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
551 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
553 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
554 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
555 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
557 # Process FFT library settings - if not OpenMM build
558 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
561 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
562 # MESSAGE(STATUS "Using external FFT library - fftw3")
564 find_package(FFTW3 REQUIRED)
565 include_directories(${FFTW3_INCLUDE_DIR})
566 set(FFT_LIBRARIES ${FFTW3_LIBRARIES})
569 find_package(FFTW3F REQUIRED)
570 include_directories(${FFTW3F_INCLUDE_DIR})
571 set(FFT_LIBRARIES ${FFTW3F_LIBRARIES})
572 set(PKG_FFT "fftw3f")
575 if(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
576 MESSAGE(FATAL_ERROR "Cannot find fftw3 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
577 endif(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
581 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
582 # MESSAGE(STATUS "Using external FFT library - fftw2")
584 find_package(FFTW2 REQUIRED)
586 find_package(FFTW2F REQUIRED)
590 MESSAGE(FATAL_ERROR "Cannot find fftw2 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
591 endif(NOT FFTW2_FOUND)
592 include_directories(${FFTW2_INCLUDE_DIR})
593 set(FFT_LIBRARIES ${FFTW2_LIBRARIES})
594 set(PKG_FFT_LIBS ${FFTW2_LIBRARIES})
596 if("${FFTW2_LIBRARIES}" MATCHES "dfftw")
597 set(FFTW2_NAME_DFFTW 1)
598 elseif("${FFTW2_LIBRARIES}" MATCHES "sfftw")
599 set(FFTW2_NAME_SFFTW 1)
600 else("${FFTW2_LIBRARIES}" MATCHES "dfftw")
601 set(FFTW2_NAME_FFTW 1)
602 endif("${FFTW2_LIBRARIES}" MATCHES "dfftw")
605 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
606 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
607 find_package(MKL REQUIRED)
608 include_directories(${MKL_INCLUDE_DIR})
609 set(FFT_LIBRARIES ${MKL_LIBRARIES})
610 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
615 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
616 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
617 # set(GMX_FFT_ACML 1)
618 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
619 MESSAGE(STATUS "Using internal FFT library - fftpack")
620 set(GMX_FFT_FFTPACK 1)
621 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
622 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, fftw2, mkl, acml, fftpack")
623 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
625 # MKL has BLAS/LAPACK routines
626 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
627 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
628 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
629 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
630 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external LAPACK instead of built-in")
631 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
632 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
633 mark_as_advanced(GMX_EXTERNAL_LAPACK)
634 mark_as_advanced(GMX_EXTERNAL_BLAS)
636 # Math and thread libraries must often come after all others when linking...
638 list(APPEND GMX_EXTRA_LIBRARIES m)
644 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
645 "Path to swindirect.h")
646 include_directories(${COREWRAP_INCLUDE_DIR})
649 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
650 # these are set after everything else
651 if (NOT DEFINED GROMACS_C_FLAGS_SET)
652 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
654 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
655 "Flags used by the compiler during all build types" FORCE)
656 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
657 "Flags used by the compiler during all build types" FORCE)
658 set(CMAKE_EXE_LINKER_FLAGS
659 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
660 CACHE STRING "Linker flags" FORCE)
661 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
663 ########################################################################
664 # Specify install locations and which subdirectories to process #
665 ########################################################################
666 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
667 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
668 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
669 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
670 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
672 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
674 ##################################################################
675 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
676 ##################################################################
677 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
678 set(CMAKE_SKIP_BUILD_RPATH FALSE)
679 set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
680 set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}")
681 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
684 add_subdirectory(share)
685 add_subdirectory(include)
686 add_subdirectory(man)
687 add_subdirectory(src)
688 add_subdirectory(scripts)
690 #######################
692 #######################
694 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
695 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
697 ###########################
698 ADD_CUSTOM_TARGET(uninstall
699 "${CMAKE_COMMAND}" -P
700 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
701 ###########################
704 ########################################################################
706 ########################################################################
709 mark_as_advanced(BUILD_TESTING)
712 add_test(TestBuildAll make)
713 add_subdirectory(tests)