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")
11 # Cmake modules/macros are in a subdirectory to keep this file cleaner
12 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
14 if(NOT CMAKE_INSTALL_PREFIX)
15 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "" FORCE)
18 if(NOT CMAKE_BUILD_TYPE)
19 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
20 endif(NOT CMAKE_BUILD_TYPE)
24 ########################################################################
25 # Fix stupid flags on MSVC
26 ########################################################################
27 IF(CMAKE_GENERATOR MATCHES "Visual Studio")
28 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
29 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
30 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
31 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
32 ENDIF(CMAKE_GENERATOR MATCHES "Visual Studio")
34 set(GMX_EXTRA_LIBRARIES)
36 ######################################################################
38 # these need ot be done early (before further tests).
39 #####################################################################
41 include(CheckCCompilerFlag)
42 include(CheckCXXCompilerFlag)
47 ########################################################################
48 # User input options #
49 ########################################################################
50 option(GMX_DOUBLE "Use double precision" OFF)
51 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
52 option(GMX_THREADS "Build a parallel (thread-based) version of GROMACS)" ON)
53 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
54 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
55 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library" OFF)
56 set(GMX_ACCELERATION "auto"
57 CACHE STRING "Accelerated kernels. Pick one of: none, SSE, BlueGene, Power6, ia64, altivec")
59 set(GMX_FFT_LIBRARY "fftw3"
60 CACHE STRING "FFT library choices: fftw3,fftw2,mkl,fftpack[built-in]")
61 option(GMX_DISABLE_FFTW_MEASURE
62 "Do not optimize FFTW setups (not needed with SSE)" OFF)
63 set(GMX_QMMM_PROGRAM "none"
64 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
65 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
66 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI)" OFF)
67 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
68 option(GMX_DLOPEN "Compile with dlopen, needed to read VMD supported file formats" ON)
69 mark_as_advanced(GMX_MPI_IN_PLACE)
72 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
73 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
75 option(USE_VERSION_H "Generate development version string/information" ON)
77 option(GMX_DEFAULT_SUFFIX "Use default GROMACS suffixes" ON)
78 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for doubule).")
79 set(GMX_LIBS_SUFFIX ""
80 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for mpi, _mpi_d for mpi and double).")
81 if (GMX_DEFAULT_SUFFIX)
83 set(GMX_LIBS_SUFFIX "_mpi")
86 set (GMX_BINARY_SUFFIX "_d")
87 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
89 endif(GMX_DEFAULT_SUFFIX)
93 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
95 if(GMX_SOFTWARE_INVSQRT)
96 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
97 endif(GMX_SOFTWARE_INVSQRT)
99 ########################################################################
100 #Process MPI settings
101 ########################################################################
104 There are known problems with some MPI implementations:
105 OpenMPI version < 1.4.1
106 MVAPICH2 version <= 1.4.1 *")
108 #message(FATAL_ERROR "Thread-based parallelization conflicts with MPI.")
109 set(GMX_THREADS OFF CACHE BOOL
110 "Thread-based parallelization conflicts with MPI." FORCE)
114 set(GROMACS_C_FLAGS ${GROMACS_FLAGS} ${MPI_COMPILE_FLAGS})
115 set(GROMACS_LINKER_FLAGS ${GROMACS_LINKER_FLAGS} ${MPI_LINK_FLAGS})
117 include_directories(${MPI_INCLUDE_PATH})
118 list(APPEND GMX_EXTRA_LIBRARIES ${MPI_LIBRARIES})
119 add_definitions( -DMPI ) #for FAHCORE
120 include(gmxTestMPI_IN_PLACE)
121 if (GMX_MPI_IN_PLACE)
122 gmx_test_mpi_in_place(MPI_IN_PLACE_EXISTS)
123 endif (GMX_MPI_IN_PLACE)
125 message(FATAL_ERROR "MPI support requested, but no MPI compiler found.")
127 include(gmxTestCatamount)
128 gmx_test_catamount(GMX_CRAY_XT3)
130 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_CRAY_XT3")
135 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_LIB_MPI")
139 #######################################################################
140 # Check for options incompatible with OpenMM build #
141 #######################################################################
143 cmake_minimum_required(VERSION 2.6.4)
144 # we'll use the built-in fft to avoid unnecessary dependencies
145 message(STATUS "No external FFT libraries needed for the OpenMM build, using fftpack!")
146 set (GMX_FFT_LIBRARY "fftpack" CACHE STRING
147 "No external FFT libraries needed for the OpenMM build, using fftpack!" FORCE)
149 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
152 message(STATUS "Threads not compatible with OpenMM build, disabled!")
153 set(GMX_THREADS OFF CACHE BOOL
154 "Threads not compatible with OpenMM build, disabled!" FORCE)
156 if(GMX_SOFTWARE_INVSQRT)
157 set(GMX_SOFTWARE_INVSQRT OFF FORCE)
158 endif(GMX_SOFTWARE_INVSQRT)
159 if(NOT GMX_ACCELERATION MATCHES "^(none|None|NONE)")
160 message(WARNING "CPU-based acceleration turned off, OpenMM does not support/need any!")
161 unset(GMX_ACCELERATION CACHE)
162 set(GMX_ACCELERATION "none" CACHE STRING
163 "CPU-based acceleration turned off, OpenMM does not support/need any!" FORCE)
166 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
171 ########################################################################
172 # Basic system tests (standard libraries, headers, functions, types) #
173 ########################################################################
174 include(CheckIncludeFiles)
175 check_include_files(string.h HAVE_STRING_H)
176 check_include_files(math.h HAVE_MATH_H)
177 check_include_files(limits.h HAVE_LIMITS_H)
178 check_include_files(memory.h HAVE_MEMORY_H)
179 check_include_files(unistd.h HAVE_UNISTD_H)
180 check_include_files(pwd.h HAVE_PWD_H)
181 check_include_files(stdint.h HAVE_STDINT_H)
182 check_include_files(stdlib.h HAVE_STDLIB_H)
183 check_include_files(pthread.h HAVE_PTHREAD_H)
184 check_include_files(dirent.h HAVE_DIRENT_H)
185 check_include_files(inttypes.h HAVE_INTTYPES_H)
186 check_include_files(regex.h HAVE_REGEX_H)
187 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
188 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
189 check_include_files(sys/time.h HAVE_SYS_TIME_H)
190 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
191 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
193 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
194 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
195 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
196 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
197 check_include_files(io.h HAVE_IO_H)
200 include(CheckFunctionExists)
201 check_function_exists(strcasecmp HAVE_STRCASECMP)
202 check_function_exists(strdup HAVE_STRDUP)
203 check_function_exists(vprintf HAVE_VPRINTF)
204 check_function_exists(memcmp HAVE_MEMCMP)
205 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
206 check_function_exists(memalign HAVE_MEMALIGN)
207 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
208 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
209 check_function_exists(isnan HAVE_ISNAN)
210 check_function_exists(_isnan HAVE__ISNAN)
211 check_function_exists(isfinite HAVE_ISFINITE)
212 check_function_exists(_isfinite HAVE__ISFINITE)
213 check_function_exists(fsync HAVE_FSYNC)
214 check_function_exists(_fileno HAVE__FILENO)
215 check_function_exists(fileno HAVE_FILENO)
216 check_function_exists(_commit HAVE__COMMIT)
218 include(CheckLibraryExists)
219 check_library_exists(m sqrt "" HAVE_LIBM)
220 check_library_exists(m cbrt "" HAVE_CBRT)
223 include(CheckTypeSize)
225 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
226 check_type_size("int" SIZEOF_INT)
227 check_type_size("long int" SIZEOF_LONG_INT)
228 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
229 check_type_size("off_t" SIZEOF_OFF_T)
230 check_type_size("void *" SIZEOF_VOIDP)
232 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
234 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
235 set(GMX_64_BIT FALSE)
236 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
238 # Check for some basic types that we *need*, so set these to int if they are not present
239 check_type_size(uid_t uid_t)
246 check_type_size(gid_t gid_t)
253 check_type_size(size_t size_t)
260 check_type_size(off_t off_t)
267 include(TestBigEndian)
268 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
273 ########################################################################
274 # Find external packages #
275 ########################################################################
277 find_package(LibXml2)
280 include_directories(${LIBXML2_INCLUDE_DIR})
281 set(PKG_XML libxml-2.0)
282 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
287 # X11 includes/libraries are only set in the ngmx subdirectory!
293 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREADS")
295 set(THREAD_MPI_LIB thread_mpi)
297 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
298 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
299 message(FATAL_ERROR "FFTW2 can't be used with threads. Try fftw3 or mkl.")
304 set(CUDA_BUILD_EMULATION OFF)
305 find_package(CUDA 3.1 REQUIRED)
306 add_definitions(-DGMX_OPENMM)
307 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
308 set(CUDA_VERBOSE_BUILD ON)
314 find_library(ACCELERATE_FRAMEWORK Accelerate)
315 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
318 # only bother with finding git and using version.h if the source is a git repo
319 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
321 # We need at least git v1.5.1 be able to parse git's date output. If not
322 # fund or the version is too small, we can't generate version information.
323 find_package(Git 1.5.1)
324 # this should at some point become VERSION_LESS
325 if(NOT Git_FOUND OR Git_VERSION STRLESS "1.5.1")
326 message("No compatible git version found, won't be able to generate proper development version information.")
330 set(USE_VERSION_H OFF)
334 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS})
337 ########################################################################
338 # Generate development version info for cache
339 ########################################################################
340 # set(GEN_VERSION_INFO_INTERNAL "ON")
341 # include(gmxGenerateVersionString)
343 ########################################################################
344 # Our own GROMACS tests
345 ########################################################################
347 add_definitions( -DHAVE_CONFIG_H )
348 include_directories(${CMAKE_BINARY_DIR}/src)
349 include_directories(${CMAKE_SOURCE_DIR}/include)
351 include(gmxCheckBuildUserTime)
352 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
354 include(gmxTestFloatFormat)
355 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
356 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
357 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
359 include(gmxTestLargeFiles)
360 gmx_test_large_files(GMX_LARGEFILES)
361 check_function_exists(fseeko HAVE_FSEEKO)
363 include(gmxTestSignal)
364 gmx_test_retsigtype(RETSIGTYPE)
365 gmx_test_sigusr1(HAVE_SIGUSR1)
367 include(gmxTestInline)
368 gmx_test_inline(INLINE_KEYWORD)
370 include(gmxTestRestrict)
371 gmx_test_inline(RESTRICT_KEYWORD)
373 include(gmxTestPipes)
374 gmx_test_pipes(HAVE_PIPES)
376 include(gmxTestInlineASM)
377 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
378 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
380 # turn on SSE if supported with reasonable defaults.
381 if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
382 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)")
384 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: none, SSE, BlueGene, Power6, ia64, altivec" FORCE)
387 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
389 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
392 # Determine the assembler/compiler to use
394 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: none, SSE, BlueGene, Power6, ia64, altivec" FORCE)
396 endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
400 gmx_test_xdr(GMX_SYSTEM_XDR)
401 if(NOT GMX_SYSTEM_XDR)
402 set(GMX_INTERNAL_XDR 1)
403 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
404 endif(NOT GMX_SYSTEM_XDR)
406 if(GMX_FORTRAN OR GMX_POWER6)
407 enable_language(Fortran)
408 include(FortranCInterface)
409 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
410 if(extra_under_score)
412 endif(extra_under_score)
415 set(F77_FUNCDEF "${prefix} ## NAME ## ${suffix}")
416 set(F77_FUNCDEF_ "${prefix} ## NAME ## ${suffix}${extrasuffix}")
418 set(F77_FUNCDEF "${prefix} ## name ## ${suffix}")
419 set(F77_FUNCDEF_ "${prefix} ## name ## ${suffix}${extrasuffix}")
421 else(GMX_FORTRAN OR GMX_POWER6)
422 set(F77_FUNCDEF "name ## _")
423 set(F77_FUNCDEF_ "name ## _")
424 endif(GMX_FORTRAN OR GMX_POWER6)
427 # Process nonbonded accelerated kernels settings
428 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
429 if(${GMX_ACCELERATION} STREQUAL "NONE")
431 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
433 if(CMAKE_GENERATOR MATCHES "Visual Studio")
434 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
435 else(CMAKE_GENERATOR MATCHES "Visual Studio")
436 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
437 endif(CMAKE_GENERATOR MATCHES "Visual Studio")
439 # for 32-bit compiles, we might need to turn on sse
440 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
442 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
444 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
446 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
448 endif (NOT GMX_64_BIT)
456 elseif(GMX_X86_64_ASM)
458 set(GMX_X86_64_SSE2 1)
460 set(GMX_X86_64_SSE 1)
464 # if(HAVE_PMMINTRIN_H)
466 # endif(HAVE_PMMINTRIN_H)
467 # if(HAVE_SMMINTRIN_H)
469 # endif(HAVE_SMMINTRIN_H)
471 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
473 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
475 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
477 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
479 set(DISABLE_WATERWATER_NLIST 1)
480 set(DISABLE_WATER_NLIST 1)
481 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
482 check_include_files(altivec.h HAVE_ALTIVEC_H)
484 set(GMX_PPC_ALTIVEC 1)
485 endif(HAVE_ALTIVEC_H)
486 else(${GMX_ACCELERATION} STREQUAL "NONE")
487 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
488 endif(${GMX_ACCELERATION} STREQUAL "NONE")
496 # Process QM/MM Settings
497 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
498 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
499 set(GMX_QMMM_GAUSSIAN 1)
500 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
501 set(GMX_QMMM_MOPAC 1)
502 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
503 set(GMX_QMMM_GAMESS 1)
504 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
506 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
508 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
509 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
510 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
512 # Process FFT library settings - if not OpenMM build
513 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
516 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
517 # MESSAGE(STATUS "Using external FFT library - fftw3")
519 find_package(FFTW3 REQUIRED)
520 include_directories(${FFTW3_INCLUDE_DIR})
521 set(FFT_LIBRARIES ${FFTW3_LIBRARIES})
524 find_package(FFTW3F REQUIRED)
525 include_directories(${FFTW3F_INCLUDE_DIR})
526 set(FFT_LIBRARIES ${FFTW3F_LIBRARIES})
527 set(PKG_FFT "fftw3f")
530 if(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
531 MESSAGE(FATAL_ERROR "Cannot find fftw3 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
532 endif(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
536 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
537 # MESSAGE(STATUS "Using external FFT library - fftw2")
539 find_package(FFTW2 REQUIRED)
541 find_package(FFTW2F REQUIRED)
545 MESSAGE(FATAL_ERROR "Cannot find fftw2 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
546 endif(NOT FFTW2_FOUND)
547 include_directories(${FFTW2_INCLUDE_DIR})
548 set(FFT_LIBRARIES ${FFTW2_LIBRARIES})
549 set(PKG_FFT_LIBS ${FFTW2_LIBRARIES})
551 if("${FFTW2_LIBRARIES}" MATCHES "dfftw")
552 set(FFTW2_NAME_DFFTW 1)
553 elseif("${FFTW2_LIBRARIES}" MATCHES "sfftw")
554 set(FFTW2_NAME_SFFTW 1)
555 else("${FFTW2_LIBRARIES}" MATCHES "dfftw")
556 set(FFTW2_NAME_FFTW 1)
557 endif("${FFTW2_LIBRARIES}" MATCHES "dfftw")
560 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
561 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
562 find_package(MKL REQUIRED)
563 include_directories(${MKL_INCLUDE_DIR})
564 set(FFT_LIBRARIES ${MKL_LIBRARIES})
565 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
570 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
571 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
572 # set(GMX_FFT_ACML 1)
573 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
574 MESSAGE(STATUS "Using internal FFT library - fftpack")
575 set(GMX_FFT_FFTPACK 1)
576 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
577 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, fftw2, mkl, acml, fftpack")
578 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
580 # MKL has BLAS/LAPACK routines
581 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
582 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
583 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
584 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
585 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external LAPACK instead of built-in")
586 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
587 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
589 # Math and thread libraries must often come after all others when linking...
591 list(APPEND GMX_EXTRA_LIBRARIES m)
597 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
598 "Path to swindirect.h")
599 include_directories(${COREWRAP_INCLUDE_DIR})
602 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
603 # these are set after everything else
604 if (NOT DEFINED GROMACS_C_FLAGS_SET)
605 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
607 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
608 "Flags used by the compiler during all build types" FORCE)
609 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
610 "Flags used by the compiler during all build types" FORCE)
611 set(CMAKE_EXE_LINKER_FLAGS
612 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
613 CACHE STRING "Linker flags" FORCE)
614 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
616 ########################################################################
617 # Specify install locations and which subdirectories to process #
618 ########################################################################
619 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
620 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
621 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
622 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
623 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
625 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
628 add_subdirectory(share)
629 add_subdirectory(include)
630 add_subdirectory(man)
631 add_subdirectory(src)
632 add_subdirectory(scripts)
634 #######################
636 #######################
638 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
639 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
641 ###########################
642 ADD_CUSTOM_TARGET(uninstall
643 "${CMAKE_COMMAND}" -P
644 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
645 ###########################
648 ########################################################################
650 ########################################################################
653 add_test(TestBuildAll make)
655 add_subdirectory(tests)