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-beta4"
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!
42 ########################################################################
43 # Fix stupid flags on MSVC
44 ########################################################################
45 IF(CMAKE_GENERATOR MATCHES "Visual Studio")
46 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
47 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
48 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
49 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
50 ENDIF(CMAKE_GENERATOR MATCHES "Visual Studio")
52 set(GMX_EXTRA_LIBRARIES)
56 ######################################################################
58 # these need ot be done early (before further tests).
59 #####################################################################
61 include(CheckCCompilerFlag)
62 include(CheckCXXCompilerFlag)
67 ########################################################################
68 # User input options #
69 ########################################################################
70 option(GMX_DOUBLE "Use double precision" OFF)
71 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
72 option(GMX_THREADS "Build a parallel (thread-based) version of GROMACS)" ON)
73 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
74 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
75 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library" OFF)
76 set(GMX_ACCELERATION "auto"
77 CACHE STRING "Accelerated kernels. Pick one of: none, SSE, BlueGene, Power6, ia64, altivec")
79 set(GMX_FFT_LIBRARY "fftw3"
80 CACHE STRING "FFT library choices: fftw3,fftw2,mkl,fftpack[built-in]")
81 option(GMX_DISABLE_FFTW_MEASURE
82 "Do not optimize FFTW setups (not needed with SSE)" OFF)
83 set(GMX_QMMM_PROGRAM "none"
84 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
85 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
86 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI)" ON)
87 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
88 option(GMX_DLOPEN "Compile with dlopen, needed to read VMD supported file formats" ON)
89 mark_as_advanced(GMX_MPI_IN_PLACE)
92 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
93 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
95 option(USE_VERSION_H "Generate development version string/information" ON)
97 option(GMX_DEFAULT_SUFFIX "Use default GROMACS suffixes" ON)
98 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for doubule).")
99 set(GMX_LIBS_SUFFIX ""
100 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for mpi, _mpi_d for mpi and double).")
101 if (GMX_DEFAULT_SUFFIX)
103 set(GMX_LIBS_SUFFIX "_mpi")
106 set (GMX_BINARY_SUFFIX "_d")
107 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
109 endif(GMX_DEFAULT_SUFFIX)
113 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
115 if(GMX_SOFTWARE_INVSQRT)
116 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
117 endif(GMX_SOFTWARE_INVSQRT)
119 ########################################################################
120 #Process MPI settings
121 ########################################################################
124 There are known problems with some MPI implementations:
125 OpenMPI version < 1.4.1
126 MVAPICH2 version <= 1.4.1 *")
128 #message(FATAL_ERROR "Thread-based parallelization conflicts with MPI.")
129 set(GMX_THREADS OFF CACHE BOOL
130 "Thread-based parallelization conflicts with MPI." FORCE)
134 set(GROMACS_C_FLAGS ${GROMACS_FLAGS} ${MPI_COMPILE_FLAGS})
135 set(GROMACS_LINKER_FLAGS ${GROMACS_LINKER_FLAGS} ${MPI_LINK_FLAGS})
137 include_directories(${MPI_INCLUDE_PATH})
138 list(APPEND GMX_EXTRA_LIBRARIES ${MPI_LIBRARIES})
139 add_definitions( -DMPI ) #for FAHCORE
140 include(gmxTestMPI_IN_PLACE)
141 if (GMX_MPI_IN_PLACE)
142 gmx_test_mpi_in_place(MPI_IN_PLACE_EXISTS)
143 endif (GMX_MPI_IN_PLACE)
145 message(FATAL_ERROR "MPI support requested, but no MPI compiler found.")
147 include(gmxTestCatamount)
148 gmx_test_catamount(GMX_CRAY_XT3)
150 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_CRAY_XT3")
155 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_LIB_MPI")
159 #######################################################################
160 # Check for options incompatible with OpenMM build #
161 #######################################################################
163 cmake_minimum_required(VERSION 2.6.4)
164 # we'll use the built-in fft to avoid unnecessary dependencies
165 message(STATUS "No external FFT libraries needed for the OpenMM build, using fftpack!")
166 set (GMX_FFT_LIBRARY "fftpack" CACHE STRING
167 "No external FFT libraries needed for the OpenMM build, using fftpack!" FORCE)
169 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
172 message(STATUS "Threads not compatible with OpenMM build, disabled!")
173 set(GMX_THREADS OFF CACHE BOOL
174 "Threads not compatible with OpenMM build, disabled!" FORCE)
176 if(GMX_SOFTWARE_INVSQRT)
177 set(GMX_SOFTWARE_INVSQRT OFF FORCE)
178 endif(GMX_SOFTWARE_INVSQRT)
179 if(NOT GMX_ACCELERATION MATCHES "^(none|None|NONE)")
180 message(WARNING "CPU-based acceleration turned off, OpenMM does not support/need any!")
181 unset(GMX_ACCELERATION CACHE)
182 set(GMX_ACCELERATION "none" CACHE STRING
183 "CPU-based acceleration turned off, OpenMM does not support/need any!" FORCE)
186 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
191 ########################################################################
192 # Basic system tests (standard libraries, headers, functions, types) #
193 ########################################################################
194 include(CheckIncludeFiles)
195 check_include_files(string.h HAVE_STRING_H)
196 check_include_files(math.h HAVE_MATH_H)
197 check_include_files(limits.h HAVE_LIMITS_H)
198 check_include_files(memory.h HAVE_MEMORY_H)
199 check_include_files(unistd.h HAVE_UNISTD_H)
200 check_include_files(pwd.h HAVE_PWD_H)
201 check_include_files(stdint.h HAVE_STDINT_H)
202 check_include_files(stdlib.h HAVE_STDLIB_H)
203 check_include_files(pthread.h HAVE_PTHREAD_H)
204 check_include_files(dirent.h HAVE_DIRENT_H)
205 check_include_files(inttypes.h HAVE_INTTYPES_H)
206 check_include_files(regex.h HAVE_REGEX_H)
207 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
208 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
209 check_include_files(sys/time.h HAVE_SYS_TIME_H)
210 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
211 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
213 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
214 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
215 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
216 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
217 check_include_files(io.h HAVE_IO_H)
220 include(CheckFunctionExists)
221 check_function_exists(strcasecmp HAVE_STRCASECMP)
222 check_function_exists(strdup HAVE_STRDUP)
223 check_function_exists(vprintf HAVE_VPRINTF)
224 check_function_exists(memcmp HAVE_MEMCMP)
225 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
226 check_function_exists(memalign HAVE_MEMALIGN)
227 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
228 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
229 check_function_exists(isnan HAVE_ISNAN)
230 check_function_exists(_isnan HAVE__ISNAN)
231 check_function_exists(isfinite HAVE_ISFINITE)
232 check_function_exists(_isfinite HAVE__ISFINITE)
233 check_function_exists(fsync HAVE_FSYNC)
234 check_function_exists(_fileno HAVE__FILENO)
235 check_function_exists(fileno HAVE_FILENO)
236 check_function_exists(_commit HAVE__COMMIT)
238 include(CheckLibraryExists)
239 check_library_exists(m sqrt "" HAVE_LIBM)
240 check_library_exists(m cbrt "" HAVE_CBRT)
243 include(CheckTypeSize)
245 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
246 check_type_size("int" SIZEOF_INT)
247 check_type_size("long int" SIZEOF_LONG_INT)
248 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
249 check_type_size("off_t" SIZEOF_OFF_T)
250 check_type_size("void *" SIZEOF_VOIDP)
252 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
254 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
255 set(GMX_64_BIT FALSE)
256 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
258 # Check for some basic types that we *need*, so set these to int if they are not present
259 check_type_size(uid_t uid_t)
266 check_type_size(gid_t gid_t)
273 check_type_size(size_t size_t)
280 check_type_size(off_t off_t)
287 include(TestBigEndian)
288 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
293 ########################################################################
294 # Find external packages #
295 ########################################################################
297 find_package(LibXml2)
300 include_directories(${LIBXML2_INCLUDE_DIR})
301 set(PKG_XML libxml-2.0)
302 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
307 # X11 includes/libraries are only set in the ngmx subdirectory!
313 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREADS")
315 set(THREAD_MPI_LIB thread_mpi)
317 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
318 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
319 message(FATAL_ERROR "FFTW2 can't be used with threads. Try fftw3 or mkl.")
324 set(CUDA_BUILD_EMULATION OFF)
325 find_package(CUDA 3.1 REQUIRED)
326 add_definitions(-DGMX_OPENMM)
327 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
328 set(CUDA_VERBOSE_BUILD ON)
334 find_library(ACCELERATE_FRAMEWORK Accelerate)
335 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
338 # only bother with finding git and using version.h if the source is a git repo
339 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
341 # We need at least git v1.5.1 be able to parse git's date output. If not
342 # fund or the version is too small, we can't generate version information.
343 find_package(Git 1.5.1)
344 # this should at some point become VERSION_LESS
345 if(NOT Git_FOUND OR Git_VERSION STRLESS "1.5.1")
346 message("No compatible git version found, won't be able to generate proper development version information.")
350 set(USE_VERSION_H OFF)
354 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS})
357 ########################################################################
358 # Generate development version info for cache
359 ########################################################################
360 # set(GEN_VERSION_INFO_INTERNAL "ON")
361 # include(gmxGenerateVersionString)
363 ########################################################################
364 # Our own GROMACS tests
365 ########################################################################
367 add_definitions( -DHAVE_CONFIG_H )
368 include_directories(${CMAKE_BINARY_DIR}/src)
369 include_directories(${CMAKE_SOURCE_DIR}/include)
371 include(gmxCheckBuildUserTime)
372 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
374 include(gmxTestFloatFormat)
375 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
376 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
377 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
379 include(gmxTestLargeFiles)
380 gmx_test_large_files(GMX_LARGEFILES)
381 check_function_exists(fseeko HAVE_FSEEKO)
383 include(gmxTestSignal)
384 gmx_test_retsigtype(RETSIGTYPE)
385 gmx_test_sigusr1(HAVE_SIGUSR1)
387 include(gmxTestInline)
388 gmx_test_inline(INLINE_KEYWORD)
390 include(gmxTestRestrict)
391 gmx_test_inline(RESTRICT_KEYWORD)
393 include(gmxTestPipes)
394 gmx_test_pipes(HAVE_PIPES)
396 include(gmxTestInlineASM)
397 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
398 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
400 # turn on SSE if supported with reasonable defaults.
401 if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
402 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)")
404 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: none, SSE, BlueGene, Power6, ia64, altivec" FORCE)
407 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
409 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
412 # Determine the assembler/compiler to use
414 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: none, SSE, BlueGene, Power6, ia64, altivec" FORCE)
416 endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
420 gmx_test_xdr(GMX_SYSTEM_XDR)
421 if(NOT GMX_SYSTEM_XDR)
422 set(GMX_INTERNAL_XDR 1)
423 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
424 endif(NOT GMX_SYSTEM_XDR)
426 if(GMX_FORTRAN OR GMX_POWER6)
427 enable_language(Fortran)
428 include(FortranCInterface)
429 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
430 if(extra_under_score)
432 endif(extra_under_score)
435 set(F77_FUNCDEF "${prefix} ## NAME ## ${suffix}")
436 set(F77_FUNCDEF_ "${prefix} ## NAME ## ${suffix}${extrasuffix}")
438 set(F77_FUNCDEF "${prefix} ## name ## ${suffix}")
439 set(F77_FUNCDEF_ "${prefix} ## name ## ${suffix}${extrasuffix}")
441 else(GMX_FORTRAN OR GMX_POWER6)
442 set(F77_FUNCDEF "name ## _")
443 set(F77_FUNCDEF_ "name ## _")
444 endif(GMX_FORTRAN OR GMX_POWER6)
447 # Process nonbonded accelerated kernels settings
448 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
449 if(${GMX_ACCELERATION} STREQUAL "NONE")
451 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
453 if(CMAKE_GENERATOR MATCHES "Visual Studio")
454 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
455 else(CMAKE_GENERATOR MATCHES "Visual Studio")
456 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
457 endif(CMAKE_GENERATOR MATCHES "Visual Studio")
459 # for 32-bit compiles, we might need to turn on sse
460 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
462 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
464 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
466 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
468 endif (NOT GMX_64_BIT)
476 elseif(GMX_X86_64_ASM)
478 set(GMX_X86_64_SSE2 1)
480 set(GMX_X86_64_SSE 1)
484 # if(HAVE_PMMINTRIN_H)
486 # endif(HAVE_PMMINTRIN_H)
487 # if(HAVE_SMMINTRIN_H)
489 # endif(HAVE_SMMINTRIN_H)
491 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
493 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
495 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
497 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
499 set(DISABLE_WATERWATER_NLIST 1)
500 set(DISABLE_WATER_NLIST 1)
501 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
502 check_include_files(altivec.h HAVE_ALTIVEC_H)
504 set(GMX_PPC_ALTIVEC 1)
505 endif(HAVE_ALTIVEC_H)
506 else(${GMX_ACCELERATION} STREQUAL "NONE")
507 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
508 endif(${GMX_ACCELERATION} STREQUAL "NONE")
516 # Process QM/MM Settings
517 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
518 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
519 set(GMX_QMMM_GAUSSIAN 1)
520 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
521 set(GMX_QMMM_MOPAC 1)
522 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
523 set(GMX_QMMM_GAMESS 1)
524 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
526 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
528 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
529 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
530 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
532 # Process FFT library settings - if not OpenMM build
533 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
536 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
537 # MESSAGE(STATUS "Using external FFT library - fftw3")
539 find_package(FFTW3 REQUIRED)
540 include_directories(${FFTW3_INCLUDE_DIR})
541 set(FFT_LIBRARIES ${FFTW3_LIBRARIES})
544 find_package(FFTW3F REQUIRED)
545 include_directories(${FFTW3F_INCLUDE_DIR})
546 set(FFT_LIBRARIES ${FFTW3F_LIBRARIES})
547 set(PKG_FFT "fftw3f")
550 if(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
551 MESSAGE(FATAL_ERROR "Cannot find fftw3 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
552 endif(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
556 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
557 # MESSAGE(STATUS "Using external FFT library - fftw2")
559 find_package(FFTW2 REQUIRED)
561 find_package(FFTW2F REQUIRED)
565 MESSAGE(FATAL_ERROR "Cannot find fftw2 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
566 endif(NOT FFTW2_FOUND)
567 include_directories(${FFTW2_INCLUDE_DIR})
568 set(FFT_LIBRARIES ${FFTW2_LIBRARIES})
569 set(PKG_FFT_LIBS ${FFTW2_LIBRARIES})
571 if("${FFTW2_LIBRARIES}" MATCHES "dfftw")
572 set(FFTW2_NAME_DFFTW 1)
573 elseif("${FFTW2_LIBRARIES}" MATCHES "sfftw")
574 set(FFTW2_NAME_SFFTW 1)
575 else("${FFTW2_LIBRARIES}" MATCHES "dfftw")
576 set(FFTW2_NAME_FFTW 1)
577 endif("${FFTW2_LIBRARIES}" MATCHES "dfftw")
580 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
581 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
582 find_package(MKL REQUIRED)
583 include_directories(${MKL_INCLUDE_DIR})
584 set(FFT_LIBRARIES ${MKL_LIBRARIES})
585 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
590 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
591 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
592 # set(GMX_FFT_ACML 1)
593 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
594 MESSAGE(STATUS "Using internal FFT library - fftpack")
595 set(GMX_FFT_FFTPACK 1)
596 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
597 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, fftw2, mkl, acml, fftpack")
598 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
600 # MKL has BLAS/LAPACK routines
601 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
602 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
603 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
604 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
605 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external LAPACK instead of built-in")
606 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
607 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
609 # Math and thread libraries must often come after all others when linking...
611 list(APPEND GMX_EXTRA_LIBRARIES m)
617 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
618 "Path to swindirect.h")
619 include_directories(${COREWRAP_INCLUDE_DIR})
622 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
623 # these are set after everything else
624 if (NOT DEFINED GROMACS_C_FLAGS_SET)
625 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
627 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
628 "Flags used by the compiler during all build types" FORCE)
629 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
630 "Flags used by the compiler during all build types" FORCE)
631 set(CMAKE_EXE_LINKER_FLAGS
632 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
633 CACHE STRING "Linker flags" FORCE)
634 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
636 ########################################################################
637 # Specify install locations and which subdirectories to process #
638 ########################################################################
639 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
640 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
641 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
642 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
643 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
645 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
647 ##################################################################
648 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
649 ##################################################################
650 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
651 set(CMAKE_SKIP_BUILD_RPATH FALSE)
652 set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
653 set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}")
654 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
657 add_subdirectory(share)
658 add_subdirectory(include)
659 add_subdirectory(man)
660 add_subdirectory(src)
661 add_subdirectory(scripts)
663 #######################
665 #######################
667 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
668 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
670 ###########################
671 ADD_CUSTOM_TARGET(uninstall
672 "${CMAKE_COMMAND}" -P
673 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
674 ###########################
677 ########################################################################
679 ########################################################################
682 add_test(TestBuildAll make)
684 add_subdirectory(tests)