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"
8 CACHE STRING "Gromacs version string")
10 # It is a bit irritating, but this has to be set separately for now!
11 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
12 SET(CPACK_PACKAGE_VERSION_MINOR "5")
13 SET(CPACK_PACKAGE_VERSION_PATCH "0")
16 # Cmake modules/macros are in a subdirectory to keep this file cleaner
17 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
19 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
20 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "" FORCE)
23 if(NOT CMAKE_BUILD_TYPE)
24 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
25 endif(NOT CMAKE_BUILD_TYPE)
29 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
30 set(CPACK_PACKAGE_VENDOR "gromacs.org")
31 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
32 set(CPACK_SET_DESTDIR "ON")
33 set(CPACK_INCLUDE_TOPLEVEL_DIRECTORY 0)
34 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
35 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
36 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt")
37 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
39 #must come after all cpack settings!
43 ########################################################################
44 # Fix stupid flags on MSVC
45 ########################################################################
46 SET(SHARED_LIBS_DEFAULT ON)
47 IF(CMAKE_GENERATOR MATCHES "Visual Studio")
48 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
49 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
50 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
51 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
52 SET(SHARED_LIBS_DEFAULT OFF)
53 ENDIF(CMAKE_GENERATOR MATCHES "Visual Studio")
55 set(GMX_EXTRA_LIBRARIES)
59 ######################################################################
61 # these need ot be done early (before further tests).
62 #####################################################################
64 include(CheckCCompilerFlag)
65 include(CheckCXXCompilerFlag)
70 ########################################################################
71 # User input options #
72 ########################################################################
73 option(GMX_DOUBLE "Use double precision" OFF)
74 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
75 option(GMX_THREADS "Build a parallel (thread-based) version of GROMACS)" ON)
76 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
77 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
78 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library" OFF)
79 set(GMX_ACCELERATION "auto"
80 CACHE STRING "Accelerated kernels. Pick one of: none, SSE, BlueGene, Power6, ia64, altivec")
82 set(GMX_FFT_LIBRARY "fftw3"
83 CACHE STRING "FFT library choices: fftw3,fftw2,mkl,fftpack[built-in]")
84 option(GMX_DISABLE_FFTW_MEASURE
85 "Do not optimize FFTW setups (not needed with SSE)" OFF)
86 set(GMX_QMMM_PROGRAM "none"
87 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
88 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
89 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
90 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
91 option(GMX_DLOPEN "Compile with dlopen, needed to read VMD supported file formats" ON)
92 mark_as_advanced(GMX_MPI_IN_PLACE)
95 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
96 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
98 option(USE_VERSION_H "Generate development version string/information" ON)
100 option(GMX_DEFAULT_SUFFIX "Use default GROMACS suffixes" ON)
101 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for doubule).")
102 set(GMX_LIBS_SUFFIX ""
103 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for mpi, _mpi_d for mpi and double).")
104 if (GMX_DEFAULT_SUFFIX)
106 set(GMX_LIBS_SUFFIX "_mpi")
109 set (GMX_BINARY_SUFFIX "_d")
110 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
112 endif(GMX_DEFAULT_SUFFIX)
116 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
118 if(GMX_SOFTWARE_INVSQRT)
119 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
120 endif(GMX_SOFTWARE_INVSQRT)
122 ########################################################################
123 #Process MPI settings
124 ########################################################################
127 There are known problems with some MPI implementations:
128 OpenMPI version < 1.4.1
129 MVAPICH2 version <= 1.4.1 *")
131 #message(FATAL_ERROR "Thread-based parallelization conflicts with MPI.")
132 set(GMX_THREADS OFF CACHE BOOL
133 "Thread-based parallelization conflicts with MPI." FORCE)
137 set(GROMACS_C_FLAGS ${GROMACS_FLAGS} ${MPI_COMPILE_FLAGS})
138 set(GROMACS_LINKER_FLAGS ${GROMACS_LINKER_FLAGS} ${MPI_LINK_FLAGS})
140 include_directories(${MPI_INCLUDE_PATH})
141 list(APPEND GMX_EXTRA_LIBRARIES ${MPI_LIBRARIES})
142 add_definitions( -DMPI ) #for FAHCORE
143 include(gmxTestMPI_IN_PLACE)
144 if (GMX_MPI_IN_PLACE)
145 gmx_test_mpi_in_place(MPI_IN_PLACE_EXISTS)
146 endif (GMX_MPI_IN_PLACE)
148 message(FATAL_ERROR "MPI support requested, but no MPI compiler found.")
150 include(gmxTestCatamount)
151 gmx_test_catamount(GMX_CRAY_XT3)
153 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_CRAY_XT3")
158 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_LIB_MPI")
162 #######################################################################
163 # Check for options incompatible with OpenMM build #
164 #######################################################################
166 cmake_minimum_required(VERSION 2.6.4)
167 # we'll use the built-in fft to avoid unnecessary dependencies
168 message(STATUS "No external FFT libraries needed for the OpenMM build, using fftpack!")
169 set (GMX_FFT_LIBRARY "fftpack" CACHE STRING
170 "No external FFT libraries needed for the OpenMM build, using fftpack!" FORCE)
172 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
175 message(STATUS "Threads not compatible with OpenMM build, disabled!")
176 set(GMX_THREADS OFF CACHE BOOL
177 "Threads not compatible with OpenMM build, disabled!" FORCE)
179 if(GMX_SOFTWARE_INVSQRT)
180 set(GMX_SOFTWARE_INVSQRT OFF FORCE)
181 endif(GMX_SOFTWARE_INVSQRT)
182 if(NOT GMX_ACCELERATION MATCHES "^(none|None|NONE)")
183 message(WARNING "CPU-based acceleration turned off, OpenMM does not support/need any!")
184 unset(GMX_ACCELERATION CACHE)
185 set(GMX_ACCELERATION "none" CACHE STRING
186 "CPU-based acceleration turned off, OpenMM does not support/need any!" FORCE)
189 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
194 ########################################################################
195 # Basic system tests (standard libraries, headers, functions, types) #
196 ########################################################################
197 include(CheckIncludeFiles)
198 check_include_files(string.h HAVE_STRING_H)
199 check_include_files(math.h HAVE_MATH_H)
200 check_include_files(limits.h HAVE_LIMITS_H)
201 check_include_files(memory.h HAVE_MEMORY_H)
202 check_include_files(unistd.h HAVE_UNISTD_H)
203 check_include_files(pwd.h HAVE_PWD_H)
204 check_include_files(stdint.h HAVE_STDINT_H)
205 check_include_files(stdlib.h HAVE_STDLIB_H)
206 check_include_files(pthread.h HAVE_PTHREAD_H)
207 check_include_files(dirent.h HAVE_DIRENT_H)
208 check_include_files(inttypes.h HAVE_INTTYPES_H)
209 check_include_files(regex.h HAVE_REGEX_H)
210 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
211 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
212 check_include_files(sys/time.h HAVE_SYS_TIME_H)
213 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
214 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
216 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
217 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
218 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
219 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
220 check_include_files(io.h HAVE_IO_H)
223 include(CheckFunctionExists)
224 check_function_exists(strcasecmp HAVE_STRCASECMP)
225 check_function_exists(strdup HAVE_STRDUP)
226 check_function_exists(vprintf HAVE_VPRINTF)
227 check_function_exists(memcmp HAVE_MEMCMP)
228 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
229 check_function_exists(memalign HAVE_MEMALIGN)
230 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
231 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
232 check_function_exists(isnan HAVE_ISNAN)
233 check_function_exists(_isnan HAVE__ISNAN)
234 check_function_exists(isfinite HAVE_ISFINITE)
235 check_function_exists(_isfinite HAVE__ISFINITE)
236 check_function_exists(fsync HAVE_FSYNC)
237 check_function_exists(_fileno HAVE__FILENO)
238 check_function_exists(fileno HAVE_FILENO)
239 check_function_exists(_commit HAVE__COMMIT)
241 include(CheckLibraryExists)
242 check_library_exists(m sqrt "" HAVE_LIBM)
243 check_library_exists(m cbrt "" HAVE_CBRT)
246 include(CheckTypeSize)
248 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
249 check_type_size("int" SIZEOF_INT)
250 check_type_size("long int" SIZEOF_LONG_INT)
251 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
252 check_type_size("off_t" SIZEOF_OFF_T)
253 check_type_size("void *" SIZEOF_VOIDP)
255 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
257 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
258 set(GMX_64_BIT FALSE)
259 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
261 # Check for some basic types that we *need*, so set these to int if they are not present
262 check_type_size(uid_t uid_t)
269 check_type_size(gid_t gid_t)
276 check_type_size(size_t size_t)
283 check_type_size(off_t off_t)
290 include(TestBigEndian)
291 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
296 ########################################################################
297 # Find external packages #
298 ########################################################################
300 find_package(LibXml2)
303 include_directories(${LIBXML2_INCLUDE_DIR})
304 set(PKG_XML libxml-2.0)
305 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
310 # X11 includes/libraries are only set in the ngmx subdirectory!
316 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREADS")
318 set(THREAD_MPI_LIB thread_mpi)
320 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
321 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
322 message(FATAL_ERROR "FFTW2 can't be used with threads. Try fftw3 or mkl.")
327 set(CUDA_BUILD_EMULATION OFF)
328 find_package(CUDA 3.1 REQUIRED)
329 add_definitions(-DGMX_OPENMM)
330 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
331 set(CUDA_VERBOSE_BUILD ON)
337 find_library(ACCELERATE_FRAMEWORK Accelerate)
338 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
341 # only bother with finding git and using version.h if the source is a git repo
342 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
344 # We need at least git v1.5.1 be able to parse git's date output. If not
345 # fund or the version is too small, we can't generate version information.
346 find_package(Git 1.5.1)
347 # this should at some point become VERSION_LESS
348 if(NOT Git_FOUND OR Git_VERSION STRLESS "1.5.1")
349 message("No compatible git version found, won't be able to generate proper development version information.")
353 set(USE_VERSION_H OFF)
357 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS})
360 ########################################################################
361 # Generate development version info for cache
362 ########################################################################
363 # set(GEN_VERSION_INFO_INTERNAL "ON")
364 # include(gmxGenerateVersionString)
366 ########################################################################
367 # Our own GROMACS tests
368 ########################################################################
370 add_definitions( -DHAVE_CONFIG_H )
371 include_directories(${CMAKE_BINARY_DIR}/src)
372 include_directories(${CMAKE_SOURCE_DIR}/include)
374 include(gmxCheckBuildUserTime)
375 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
377 include(gmxTestFloatFormat)
378 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
379 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
380 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
382 include(gmxTestLargeFiles)
383 gmx_test_large_files(GMX_LARGEFILES)
384 check_function_exists(fseeko HAVE_FSEEKO)
386 include(gmxTestSignal)
387 gmx_test_retsigtype(RETSIGTYPE)
388 gmx_test_sigusr1(HAVE_SIGUSR1)
390 include(gmxTestInline)
391 gmx_test_inline(INLINE_KEYWORD)
393 include(gmxTestRestrict)
394 gmx_test_inline(RESTRICT_KEYWORD)
396 include(gmxTestPipes)
397 gmx_test_pipes(HAVE_PIPES)
399 include(gmxTestInlineASM)
400 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
401 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
403 # turn on SSE if supported with reasonable defaults.
404 if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
405 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)")
407 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: none, SSE, BlueGene, Power6, ia64, altivec" FORCE)
410 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
412 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
415 # Determine the assembler/compiler to use
417 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: none, SSE, BlueGene, Power6, ia64, altivec" FORCE)
419 endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
423 gmx_test_xdr(GMX_SYSTEM_XDR)
424 if(NOT GMX_SYSTEM_XDR)
425 set(GMX_INTERNAL_XDR 1)
426 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
427 endif(NOT GMX_SYSTEM_XDR)
429 if(GMX_FORTRAN OR GMX_POWER6)
430 enable_language(Fortran)
431 include(FortranCInterface)
432 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
433 if(extra_under_score)
435 endif(extra_under_score)
438 set(F77_FUNCDEF "${prefix} ## NAME ## ${suffix}")
439 set(F77_FUNCDEF_ "${prefix} ## NAME ## ${suffix}${extrasuffix}")
441 set(F77_FUNCDEF "${prefix} ## name ## ${suffix}")
442 set(F77_FUNCDEF_ "${prefix} ## name ## ${suffix}${extrasuffix}")
444 else(GMX_FORTRAN OR GMX_POWER6)
445 set(F77_FUNCDEF "name ## _")
446 set(F77_FUNCDEF_ "name ## _")
447 endif(GMX_FORTRAN OR GMX_POWER6)
450 # Process nonbonded accelerated kernels settings
451 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
452 if(${GMX_ACCELERATION} STREQUAL "NONE")
454 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
456 if(CMAKE_GENERATOR MATCHES "Visual Studio")
457 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
458 else(CMAKE_GENERATOR MATCHES "Visual Studio")
459 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
460 endif(CMAKE_GENERATOR MATCHES "Visual Studio")
462 # for 32-bit compiles, we might need to turn on sse
463 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
465 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
467 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
469 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
471 endif (NOT GMX_64_BIT)
479 elseif(GMX_X86_64_ASM)
481 set(GMX_X86_64_SSE2 1)
483 set(GMX_X86_64_SSE 1)
487 # if(HAVE_PMMINTRIN_H)
489 # endif(HAVE_PMMINTRIN_H)
490 # if(HAVE_SMMINTRIN_H)
492 # endif(HAVE_SMMINTRIN_H)
494 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
496 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
498 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
500 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
502 set(DISABLE_WATERWATER_NLIST 1)
503 set(DISABLE_WATER_NLIST 1)
504 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
505 check_include_files(altivec.h HAVE_ALTIVEC_H)
507 set(GMX_PPC_ALTIVEC 1)
508 endif(HAVE_ALTIVEC_H)
509 else(${GMX_ACCELERATION} STREQUAL "NONE")
510 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
511 endif(${GMX_ACCELERATION} STREQUAL "NONE")
519 # Process QM/MM Settings
520 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
521 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
522 set(GMX_QMMM_GAUSSIAN 1)
523 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
524 set(GMX_QMMM_MOPAC 1)
525 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
526 set(GMX_QMMM_GAMESS 1)
527 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
529 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
531 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
532 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
533 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
535 # Process FFT library settings - if not OpenMM build
536 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
539 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
540 # MESSAGE(STATUS "Using external FFT library - fftw3")
542 find_package(FFTW3 REQUIRED)
543 include_directories(${FFTW3_INCLUDE_DIR})
544 set(FFT_LIBRARIES ${FFTW3_LIBRARIES})
547 find_package(FFTW3F REQUIRED)
548 include_directories(${FFTW3F_INCLUDE_DIR})
549 set(FFT_LIBRARIES ${FFTW3F_LIBRARIES})
550 set(PKG_FFT "fftw3f")
553 if(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
554 MESSAGE(FATAL_ERROR "Cannot find fftw3 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
555 endif(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
559 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
560 # MESSAGE(STATUS "Using external FFT library - fftw2")
562 find_package(FFTW2 REQUIRED)
564 find_package(FFTW2F REQUIRED)
568 MESSAGE(FATAL_ERROR "Cannot find fftw2 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
569 endif(NOT FFTW2_FOUND)
570 include_directories(${FFTW2_INCLUDE_DIR})
571 set(FFT_LIBRARIES ${FFTW2_LIBRARIES})
572 set(PKG_FFT_LIBS ${FFTW2_LIBRARIES})
574 if("${FFTW2_LIBRARIES}" MATCHES "dfftw")
575 set(FFTW2_NAME_DFFTW 1)
576 elseif("${FFTW2_LIBRARIES}" MATCHES "sfftw")
577 set(FFTW2_NAME_SFFTW 1)
578 else("${FFTW2_LIBRARIES}" MATCHES "dfftw")
579 set(FFTW2_NAME_FFTW 1)
580 endif("${FFTW2_LIBRARIES}" MATCHES "dfftw")
583 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
584 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
585 find_package(MKL REQUIRED)
586 include_directories(${MKL_INCLUDE_DIR})
587 set(FFT_LIBRARIES ${MKL_LIBRARIES})
588 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
593 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
594 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
595 # set(GMX_FFT_ACML 1)
596 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
597 MESSAGE(STATUS "Using internal FFT library - fftpack")
598 set(GMX_FFT_FFTPACK 1)
599 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
600 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, fftw2, mkl, acml, fftpack")
601 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
603 # MKL has BLAS/LAPACK routines
604 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
605 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
606 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
607 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
608 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external LAPACK instead of built-in")
609 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
610 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
612 # Math and thread libraries must often come after all others when linking...
614 list(APPEND GMX_EXTRA_LIBRARIES m)
620 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
621 "Path to swindirect.h")
622 include_directories(${COREWRAP_INCLUDE_DIR})
625 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
626 # these are set after everything else
627 if (NOT DEFINED GROMACS_C_FLAGS_SET)
628 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
630 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
631 "Flags used by the compiler during all build types" FORCE)
632 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
633 "Flags used by the compiler during all build types" FORCE)
634 set(CMAKE_EXE_LINKER_FLAGS
635 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
636 CACHE STRING "Linker flags" FORCE)
637 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
639 ########################################################################
640 # Specify install locations and which subdirectories to process #
641 ########################################################################
642 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
643 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
644 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
645 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
646 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
648 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
650 ##################################################################
651 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
652 ##################################################################
653 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
654 set(CMAKE_SKIP_BUILD_RPATH FALSE)
655 set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
656 set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}")
657 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
660 add_subdirectory(share)
661 add_subdirectory(include)
662 add_subdirectory(man)
663 add_subdirectory(src)
664 add_subdirectory(scripts)
666 #######################
668 #######################
670 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
671 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
673 ###########################
674 ADD_CUSTOM_TARGET(uninstall
675 "${CMAKE_COMMAND}" -P
676 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
677 ###########################
680 ########################################################################
682 ########################################################################
685 add_test(TestBuildAll make)
687 add_subdirectory(tests)