1 cmake_minimum_required(VERSION 2.6)
5 # PROJECT_VERSION should have the following structure:
6 # VERSION[-dev-SUFFIX] where the VERSION can have any form and the suffix
7 set(PROJECT_VERSION "4.5.1")
8 set(CUSTOM_VERSION_STRING ""
9 CACHE STRING "Custom version string (if empty, use hard-coded default)")
10 mark_as_advanced(CUSTOM_VERSION_STRING)
11 if (CUSTOM_VERSION_STRING)
12 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
13 endif (CUSTOM_VERSION_STRING)
15 # It is a bit irritating, but this has to be set separately for now!
16 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
17 SET(CPACK_PACKAGE_VERSION_MINOR "5")
18 SET(CPACK_PACKAGE_VERSION_PATCH "1")
21 # Cmake modules/macros are in a subdirectory to keep this file cleaner
22 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
24 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
25 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "" FORCE)
28 if(NOT CMAKE_BUILD_TYPE)
29 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
30 endif(NOT CMAKE_BUILD_TYPE)
34 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
35 set(CPACK_PACKAGE_VENDOR "gromacs.org")
36 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
37 set(CPACK_SET_DESTDIR "ON")
38 set(CPACK_INCLUDE_TOPLEVEL_DIRECTORY 0)
39 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
40 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
41 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt")
42 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
44 #must come after all cpack settings!
48 ########################################################################
49 # Fix stupid flags on MSVC
50 ########################################################################
51 SET(SHARED_LIBS_DEFAULT ON)
52 IF(CMAKE_GENERATOR MATCHES "Visual Studio")
53 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
54 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
55 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
56 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
57 SET(SHARED_LIBS_DEFAULT OFF)
58 ENDIF(CMAKE_GENERATOR MATCHES "Visual Studio")
60 set(GMX_EXTRA_LIBRARIES)
64 ######################################################################
66 # these need ot be done early (before further tests).
67 #####################################################################
69 include(CheckCCompilerFlag)
70 include(CheckCXXCompilerFlag)
75 ########################################################################
76 # User input options #
77 ########################################################################
78 option(GMX_DOUBLE "Use double precision" OFF)
79 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
80 option(GMX_THREADS "Build a parallel (thread-based) version of GROMACS)" ON)
81 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
82 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
83 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library" OFF)
84 set(GMX_ACCELERATION "auto"
85 CACHE STRING "Accelerated kernels. Pick one of: none, SSE, BlueGene, Power6, ia64, altivec")
87 set(GMX_FFT_LIBRARY "fftw3"
88 CACHE STRING "FFT library choices: fftw3,fftw2,mkl,fftpack[built-in]")
89 option(GMX_DISABLE_FFTW_MEASURE
90 "Do not optimize FFTW setups (not needed with SSE)" OFF)
91 set(GMX_QMMM_PROGRAM "none"
92 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
93 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
94 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
95 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
96 option(GMX_DLOPEN "Compile with dlopen, needed to read VMD supported file formats" ON)
97 mark_as_advanced(GMX_MPI_IN_PLACE)
100 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
101 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
103 option(USE_VERSION_H "Generate development version string/information" ON)
104 mark_as_advanced(USE_VERSION_H)
106 option(GMX_DEFAULT_SUFFIX "Use default GROMACS suffixes" ON)
107 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double).")
108 set(GMX_LIBS_SUFFIX ""
109 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for mpi, _mpi_d for mpi and double).")
110 if (GMX_DEFAULT_SUFFIX)
112 set(GMX_LIBS_SUFFIX "_mpi")
115 set (GMX_BINARY_SUFFIX "_d")
116 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
118 endif(GMX_DEFAULT_SUFFIX)
122 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
124 if(GMX_SOFTWARE_INVSQRT)
125 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
126 endif(GMX_SOFTWARE_INVSQRT)
128 ########################################################################
129 #Process MPI settings
130 ########################################################################
133 There are known problems with some MPI implementations:
134 OpenMPI version < 1.4.1
135 MVAPICH2 version <= 1.4.1 *")
137 #message(FATAL_ERROR "Thread-based parallelization conflicts with MPI.")
138 set(GMX_THREADS OFF CACHE BOOL
139 "Thread-based parallelization conflicts with MPI." FORCE)
143 set(GROMACS_C_FLAGS ${GROMACS_FLAGS} ${MPI_COMPILE_FLAGS})
144 set(GROMACS_LINKER_FLAGS ${GROMACS_LINKER_FLAGS} ${MPI_LINK_FLAGS})
146 include_directories(${MPI_INCLUDE_PATH})
147 list(APPEND GMX_EXTRA_LIBRARIES ${MPI_LIBRARIES})
148 add_definitions( -DMPI ) #for FAHCORE
149 include(gmxTestMPI_IN_PLACE)
150 if (GMX_MPI_IN_PLACE)
151 gmx_test_mpi_in_place(MPI_IN_PLACE_EXISTS)
152 endif (GMX_MPI_IN_PLACE)
154 message(FATAL_ERROR "MPI support requested, but no MPI compiler found.")
156 include(gmxTestCatamount)
157 gmx_test_catamount(GMX_CRAY_XT3)
159 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_CRAY_XT3")
164 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_LIB_MPI")
168 #######################################################################
169 # Check for options incompatible with OpenMM build #
170 #######################################################################
172 cmake_minimum_required(VERSION 2.6.4)
173 # we'll use the built-in fft to avoid unnecessary dependencies
174 message(STATUS "No external FFT libraries needed for the OpenMM build, using fftpack!")
175 set (GMX_FFT_LIBRARY "fftpack" CACHE STRING
176 "No external FFT libraries needed for the OpenMM build, using fftpack!" FORCE)
178 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
181 message(STATUS "Threads not compatible with OpenMM build, disabled!")
182 set(GMX_THREADS OFF CACHE BOOL
183 "Threads not compatible with OpenMM build, disabled!" FORCE)
185 if(GMX_SOFTWARE_INVSQRT)
186 set(GMX_SOFTWARE_INVSQRT OFF FORCE)
187 endif(GMX_SOFTWARE_INVSQRT)
188 if(NOT GMX_ACCELERATION MATCHES "^(none|None|NONE)")
189 message(WARNING "CPU-based acceleration turned off, OpenMM does not support/need any!")
190 unset(GMX_ACCELERATION CACHE)
191 set(GMX_ACCELERATION "none" CACHE STRING
192 "CPU-based acceleration turned off, OpenMM does not support/need any!" FORCE)
195 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
200 ########################################################################
201 # Basic system tests (standard libraries, headers, functions, types) #
202 ########################################################################
203 include(CheckIncludeFiles)
204 check_include_files(string.h HAVE_STRING_H)
205 check_include_files(math.h HAVE_MATH_H)
206 check_include_files(limits.h HAVE_LIMITS_H)
207 check_include_files(memory.h HAVE_MEMORY_H)
208 check_include_files(unistd.h HAVE_UNISTD_H)
209 check_include_files(pwd.h HAVE_PWD_H)
210 check_include_files(stdint.h HAVE_STDINT_H)
211 check_include_files(stdlib.h HAVE_STDLIB_H)
212 check_include_files(pthread.h HAVE_PTHREAD_H)
213 check_include_files(dirent.h HAVE_DIRENT_H)
214 check_include_files(inttypes.h HAVE_INTTYPES_H)
215 check_include_files(regex.h HAVE_REGEX_H)
216 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
217 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
218 check_include_files(sys/time.h HAVE_SYS_TIME_H)
219 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
220 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
222 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
223 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
224 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
225 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
226 check_include_files(io.h HAVE_IO_H)
229 include(CheckFunctionExists)
230 check_function_exists(strcasecmp HAVE_STRCASECMP)
231 check_function_exists(strdup HAVE_STRDUP)
232 check_function_exists(vprintf HAVE_VPRINTF)
233 check_function_exists(memcmp HAVE_MEMCMP)
234 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
235 check_function_exists(memalign HAVE_MEMALIGN)
236 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
237 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
238 check_function_exists(isnan HAVE_ISNAN)
239 check_function_exists(_isnan HAVE__ISNAN)
240 check_function_exists(isfinite HAVE_ISFINITE)
241 check_function_exists(_isfinite HAVE__ISFINITE)
242 check_function_exists(fsync HAVE_FSYNC)
243 check_function_exists(_fileno HAVE__FILENO)
244 check_function_exists(fileno HAVE_FILENO)
245 check_function_exists(_commit HAVE__COMMIT)
247 include(CheckLibraryExists)
248 check_library_exists(m sqrt "" HAVE_LIBM)
249 check_library_exists(m cbrt "" HAVE_CBRT)
252 include(CheckTypeSize)
254 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
255 check_type_size("int" SIZEOF_INT)
256 check_type_size("long int" SIZEOF_LONG_INT)
257 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
258 check_type_size("off_t" SIZEOF_OFF_T)
259 check_type_size("void *" SIZEOF_VOIDP)
261 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
263 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
264 set(GMX_64_BIT FALSE)
265 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
267 # Check for some basic types that we *need*, so set these to int if they are not present
268 check_type_size(uid_t uid_t)
275 check_type_size(gid_t gid_t)
282 check_type_size(size_t size_t)
289 check_type_size(off_t off_t)
296 include(TestBigEndian)
297 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
302 ########################################################################
303 # Find external packages #
304 ########################################################################
306 find_package(LibXml2)
309 include_directories(${LIBXML2_INCLUDE_DIR})
310 set(PKG_XML libxml-2.0)
311 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
315 option(GMX_X11 "Use X window system" OFF)
318 # X11 includes/libraries are only set in the ngmx subdirectory!
325 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREADS")
327 set(THREAD_MPI_LIB thread_mpi)
329 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
330 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
331 message(FATAL_ERROR "FFTW2 can't be used with threads. Try fftw3 or mkl.")
336 set(CUDA_BUILD_EMULATION OFF)
337 find_package(CUDA 3.1 REQUIRED)
338 add_definitions(-DGMX_OPENMM)
339 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
340 set(CUDA_VERBOSE_BUILD ON)
346 find_library(ACCELERATE_FRAMEWORK Accelerate)
347 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
350 # only bother with finding git and using version.h if the source is a git repo
351 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
353 # We need at least git v1.5.1 be able to parse git's date output. If not
354 # fund or the version is too small, we can't generate version information.
355 find_package(Git 1.5.1)
356 # this should at some point become VERSION_LESS
357 if(NOT Git_FOUND OR Git_VERSION STRLESS "1.5.1")
358 message("No compatible git version found, won't be able to generate proper development version information.")
362 set(USE_VERSION_H OFF)
366 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS})
369 ########################################################################
370 # Generate development version info for cache
371 ########################################################################
372 # set(GEN_VERSION_INFO_INTERNAL "ON")
373 # include(gmxGenerateVersionString)
375 ########################################################################
376 # Our own GROMACS tests
377 ########################################################################
379 add_definitions( -DHAVE_CONFIG_H )
380 include_directories(${CMAKE_BINARY_DIR}/src)
381 include_directories(${CMAKE_SOURCE_DIR}/include)
383 include(gmxCheckBuildUserTime)
384 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
386 include(gmxTestFloatFormat)
387 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
388 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
389 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
391 include(gmxTestLargeFiles)
392 gmx_test_large_files(GMX_LARGEFILES)
393 check_function_exists(fseeko HAVE_FSEEKO)
395 include(gmxTestSignal)
396 gmx_test_retsigtype(RETSIGTYPE)
397 gmx_test_sigusr1(HAVE_SIGUSR1)
399 include(gmxTestInline)
400 gmx_test_inline(INLINE_KEYWORD)
402 include(gmxTestRestrict)
403 gmx_test_inline(RESTRICT_KEYWORD)
405 include(gmxTestPipes)
406 gmx_test_pipes(HAVE_PIPES)
408 include(gmxTestInlineASM)
409 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
410 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
412 # turn on SSE if supported with reasonable defaults.
413 if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
414 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)")
416 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: none, SSE, BlueGene, Power6, ia64, altivec" FORCE)
419 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
421 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
424 # Determine the assembler/compiler to use
426 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: none, SSE, BlueGene, Power6, ia64, altivec" FORCE)
428 endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
432 gmx_test_xdr(GMX_SYSTEM_XDR)
433 if(NOT GMX_SYSTEM_XDR)
434 set(GMX_INTERNAL_XDR 1)
435 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
436 endif(NOT GMX_SYSTEM_XDR)
438 if(GMX_FORTRAN OR GMX_POWER6)
439 enable_language(Fortran)
440 include(FortranCInterface)
441 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
442 if(extra_under_score)
444 endif(extra_under_score)
447 set(F77_FUNCDEF "${prefix} ## NAME ## ${suffix}")
448 set(F77_FUNCDEF_ "${prefix} ## NAME ## ${suffix}${extrasuffix}")
450 set(F77_FUNCDEF "${prefix} ## name ## ${suffix}")
451 set(F77_FUNCDEF_ "${prefix} ## name ## ${suffix}${extrasuffix}")
453 else(GMX_FORTRAN OR GMX_POWER6)
454 set(F77_FUNCDEF "name ## _")
455 set(F77_FUNCDEF_ "name ## _")
456 endif(GMX_FORTRAN OR GMX_POWER6)
459 # Process nonbonded accelerated kernels settings
460 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
461 if(${GMX_ACCELERATION} STREQUAL "NONE")
463 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
465 if(CMAKE_GENERATOR MATCHES "Visual Studio")
466 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
467 else(CMAKE_GENERATOR MATCHES "Visual Studio")
468 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
469 endif(CMAKE_GENERATOR MATCHES "Visual Studio")
471 # for 32-bit compiles, we might need to turn on sse
472 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
474 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
476 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
478 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
480 endif (NOT GMX_64_BIT)
488 elseif(GMX_X86_64_ASM)
490 set(GMX_X86_64_SSE2 1)
492 set(GMX_X86_64_SSE 1)
496 # if(HAVE_PMMINTRIN_H)
498 # endif(HAVE_PMMINTRIN_H)
499 # if(HAVE_SMMINTRIN_H)
501 # endif(HAVE_SMMINTRIN_H)
503 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
505 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
507 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
509 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
511 set(DISABLE_WATERWATER_NLIST 1)
512 set(DISABLE_WATER_NLIST 1)
513 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
514 check_include_files(altivec.h HAVE_ALTIVEC_H)
516 set(GMX_PPC_ALTIVEC 1)
517 endif(HAVE_ALTIVEC_H)
518 else(${GMX_ACCELERATION} STREQUAL "NONE")
519 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
520 endif(${GMX_ACCELERATION} STREQUAL "NONE")
528 # Process QM/MM Settings
529 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
530 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
531 set(GMX_QMMM_GAUSSIAN 1)
532 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
533 set(GMX_QMMM_MOPAC 1)
534 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
535 set(GMX_QMMM_GAMESS 1)
536 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
538 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
540 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
541 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
542 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
544 # Process FFT library settings - if not OpenMM build
545 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
548 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
549 # MESSAGE(STATUS "Using external FFT library - fftw3")
551 find_package(FFTW3 REQUIRED)
552 include_directories(${FFTW3_INCLUDE_DIR})
553 set(FFT_LIBRARIES ${FFTW3_LIBRARIES})
556 find_package(FFTW3F REQUIRED)
557 include_directories(${FFTW3F_INCLUDE_DIR})
558 set(FFT_LIBRARIES ${FFTW3F_LIBRARIES})
559 set(PKG_FFT "fftw3f")
562 if(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
563 MESSAGE(FATAL_ERROR "Cannot find fftw3 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
564 endif(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
568 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
569 # MESSAGE(STATUS "Using external FFT library - fftw2")
571 find_package(FFTW2 REQUIRED)
573 find_package(FFTW2F REQUIRED)
577 MESSAGE(FATAL_ERROR "Cannot find fftw2 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
578 endif(NOT FFTW2_FOUND)
579 include_directories(${FFTW2_INCLUDE_DIR})
580 set(FFT_LIBRARIES ${FFTW2_LIBRARIES})
581 set(PKG_FFT_LIBS ${FFTW2_LIBRARIES})
583 if("${FFTW2_LIBRARIES}" MATCHES "dfftw")
584 set(FFTW2_NAME_DFFTW 1)
585 elseif("${FFTW2_LIBRARIES}" MATCHES "sfftw")
586 set(FFTW2_NAME_SFFTW 1)
587 else("${FFTW2_LIBRARIES}" MATCHES "dfftw")
588 set(FFTW2_NAME_FFTW 1)
589 endif("${FFTW2_LIBRARIES}" MATCHES "dfftw")
592 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
593 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
594 find_package(MKL REQUIRED)
595 include_directories(${MKL_INCLUDE_DIR})
596 set(FFT_LIBRARIES ${MKL_LIBRARIES})
597 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
602 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
603 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
604 # set(GMX_FFT_ACML 1)
605 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
606 MESSAGE(STATUS "Using internal FFT library - fftpack")
607 set(GMX_FFT_FFTPACK 1)
608 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
609 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, fftw2, mkl, acml, fftpack")
610 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
612 # MKL has BLAS/LAPACK routines
613 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
614 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
615 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
616 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
617 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external LAPACK instead of built-in")
618 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
619 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
621 # Math and thread libraries must often come after all others when linking...
623 list(APPEND GMX_EXTRA_LIBRARIES m)
629 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
630 "Path to swindirect.h")
631 include_directories(${COREWRAP_INCLUDE_DIR})
634 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
635 # these are set after everything else
636 if (NOT DEFINED GROMACS_C_FLAGS_SET)
637 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
639 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
640 "Flags used by the compiler during all build types" FORCE)
641 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
642 "Flags used by the compiler during all build types" FORCE)
643 set(CMAKE_EXE_LINKER_FLAGS
644 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
645 CACHE STRING "Linker flags" FORCE)
646 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
648 ########################################################################
649 # Specify install locations and which subdirectories to process #
650 ########################################################################
651 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
652 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
653 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
654 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
655 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
657 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
659 ##################################################################
660 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
661 ##################################################################
662 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
663 set(CMAKE_SKIP_BUILD_RPATH FALSE)
664 set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
665 set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}")
666 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
669 add_subdirectory(share)
670 add_subdirectory(include)
671 add_subdirectory(man)
672 add_subdirectory(src)
673 add_subdirectory(scripts)
675 #######################
677 #######################
679 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
680 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
682 ###########################
683 ADD_CUSTOM_TARGET(uninstall
684 "${CMAKE_COMMAND}" -P
685 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
686 ###########################
689 ########################################################################
691 ########################################################################
694 add_test(TestBuildAll make)
696 add_subdirectory(tests)