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-beta3"
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 (threaded-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 set (GMX_FFT_LIBRARY "fftpack")
147 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
150 message(STATUS "Threads not compatible with OpenMM build, disabled")
153 if(GMX_SOFTWARE_INVSQRT)
154 set(GMX_SOFTWARE_INVSQRT OFF)
155 endif(GMX_SOFTWARE_INVSQRT)
156 if(NOT GMX_ACCELERATION MATCHES "auto|none|None|NONE" OR NOT ${GMX_ACCELERATION} STREQUAL "")
157 message(WARNING "The OpenMM build does not support other acceleration modes!")
158 set(GMX_ACCELERATION "none")
161 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
166 ########################################################################
167 # Basic system tests (standard libraries, headers, functions, types) #
168 ########################################################################
169 include(CheckIncludeFiles)
170 check_include_files(string.h HAVE_STRING_H)
171 check_include_files(math.h HAVE_MATH_H)
172 check_include_files(limits.h HAVE_LIMITS_H)
173 check_include_files(memory.h HAVE_MEMORY_H)
174 check_include_files(unistd.h HAVE_UNISTD_H)
175 check_include_files(pwd.h HAVE_PWD_H)
176 check_include_files(stdint.h HAVE_STDINT_H)
177 check_include_files(stdlib.h HAVE_STDLIB_H)
178 check_include_files(pthread.h HAVE_PTHREAD_H)
179 check_include_files(dirent.h HAVE_DIRENT_H)
180 check_include_files(inttypes.h HAVE_INTTYPES_H)
181 check_include_files(regex.h HAVE_REGEX_H)
182 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
183 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
184 check_include_files(sys/time.h HAVE_SYS_TIME_H)
185 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
186 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
188 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
189 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
190 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
191 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
192 check_include_files(io.h HAVE_IO_H)
195 include(CheckFunctionExists)
196 check_function_exists(strcasecmp HAVE_STRCASECMP)
197 check_function_exists(strdup HAVE_STRDUP)
198 check_function_exists(vprintf HAVE_VPRINTF)
199 check_function_exists(memcmp HAVE_MEMCMP)
200 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
201 check_function_exists(memalign HAVE_MEMALIGN)
202 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
203 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
204 check_function_exists(isnan HAVE_ISNAN)
205 check_function_exists(_isnan HAVE__ISNAN)
206 check_function_exists(isfinite HAVE_ISFINITE)
207 check_function_exists(_isfinite HAVE__ISFINITE)
208 check_function_exists(fsync HAVE_FSYNC)
209 check_function_exists(_fileno HAVE__FILENO)
210 check_function_exists(fileno HAVE_FILENO)
211 check_function_exists(_commit HAVE__COMMIT)
213 include(CheckLibraryExists)
214 check_library_exists(m sqrt "" HAVE_LIBM)
215 check_library_exists(m cbrt "" HAVE_CBRT)
218 include(CheckTypeSize)
220 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
221 check_type_size("int" SIZEOF_INT)
222 check_type_size("long int" SIZEOF_LONG_INT)
223 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
224 check_type_size("off_t" SIZEOF_OFF_T)
225 check_type_size("void *" SIZEOF_VOIDP)
227 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
229 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
230 set(GMX_64_BIT FALSE)
231 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
233 # Check for some basic types that we *need*, so set these to int if they are not present
234 check_type_size(uid_t uid_t)
241 check_type_size(gid_t gid_t)
248 check_type_size(size_t size_t)
255 check_type_size(off_t off_t)
262 include(TestBigEndian)
263 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
268 ########################################################################
269 # Find external packages #
270 ########################################################################
272 find_package(LibXml2)
275 include_directories(${LIBXML2_INCLUDE_DIR})
276 set(PKG_XML libxml-2.0)
277 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
282 # X11 includes/libraries are only set in the ngmx subdirectory!
288 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREADS")
290 set(THREAD_MPI_LIB thread_mpi)
292 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
293 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
294 message(FATAL_ERROR "FFTW2 can't be used with threads. Try fftw3 or mkl.")
299 set(CUDA_BUILD_EMULATION OFF)
300 find_package(CUDA 3.1 REQUIRED)
301 add_definitions(-DGMX_OPENMM)
302 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
303 set(CUDA_VERBOSE_BUILD ON)
309 find_library(ACCELERATE_FRAMEWORK Accelerate)
310 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
313 # only bother with finding git and using version.h if the source is a git repo
314 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
316 # We need at least git v1.5.1 be able to parse git's date output. If not
317 # fund or the version is too small, we can't generate version information.
318 find_package(Git 1.5.1)
319 # this should at some point become VERSION_LESS
320 if(NOT Git_FOUND OR Git_VERSION STRLESS "1.5.1")
321 message("No compatible git version found, won't be able to generate proper development version information.")
325 set(USE_VERSION_H OFF)
329 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS})
332 ########################################################################
333 # Generate development version info for cache
334 ########################################################################
335 # set(GEN_VERSION_INFO_INTERNAL "ON")
336 # include(gmxGenerateVersionString)
338 ########################################################################
339 # Our own GROMACS tests
340 ########################################################################
342 add_definitions( -DHAVE_CONFIG_H )
343 include_directories(${CMAKE_BINARY_DIR}/src)
344 include_directories(${CMAKE_SOURCE_DIR}/include)
346 include(gmxCheckBuildUserTime)
347 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
349 include(gmxTestFloatFormat)
350 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
351 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
352 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
354 include(gmxTestLargeFiles)
355 gmx_test_large_files(GMX_LARGEFILES)
356 check_function_exists(fseeko HAVE_FSEEKO)
358 include(gmxTestSignal)
359 gmx_test_retsigtype(RETSIGTYPE)
360 gmx_test_sigusr1(HAVE_SIGUSR1)
362 include(gmxTestInline)
363 gmx_test_inline(INLINE_KEYWORD)
365 include(gmxTestRestrict)
366 gmx_test_inline(RESTRICT_KEYWORD)
368 include(gmxTestPipes)
369 gmx_test_pipes(HAVE_PIPES)
371 include(gmxTestInlineASM)
372 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
373 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
375 # turn on SSE if supported with reasonable defaults.
376 if (${GMX_ACCELERATION} STREQUAL "auto")
377 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)")
379 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: none, SSE, BlueGene, Power6, ia64, altivec" FORCE)
382 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
384 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
387 # Determine the assembler/compiler to use
389 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: none, SSE, BlueGene, Power6, ia64, altivec" FORCE)
391 endif (${GMX_ACCELERATION} STREQUAL "auto")
395 gmx_test_xdr(GMX_SYSTEM_XDR)
396 if(NOT GMX_SYSTEM_XDR)
397 set(GMX_INTERNAL_XDR 1)
398 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
399 endif(NOT GMX_SYSTEM_XDR)
401 if(GMX_FORTRAN OR GMX_POWER6)
402 enable_language(Fortran)
403 include(FortranCInterface)
404 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
405 if(extra_under_score)
407 endif(extra_under_score)
410 set(F77_FUNCDEF "${prefix} ## NAME ## ${suffix}")
411 set(F77_FUNCDEF_ "${prefix} ## NAME ## ${suffix}${extrasuffix}")
413 set(F77_FUNCDEF "${prefix} ## name ## ${suffix}")
414 set(F77_FUNCDEF_ "${prefix} ## name ## ${suffix}${extrasuffix}")
416 else(GMX_FORTRAN OR GMX_POWER6)
417 set(F77_FUNCDEF "name ## _")
418 set(F77_FUNCDEF_ "name ## _")
419 endif(GMX_FORTRAN OR GMX_POWER6)
422 # Process nonbonded accelerated kernels settings
423 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
424 if(${GMX_ACCELERATION} STREQUAL "NONE")
426 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
428 if(CMAKE_GENERATOR MATCHES "Visual Studio")
429 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
430 else(CMAKE_GENERATOR MATCHES "Visual Studio")
431 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
432 endif(CMAKE_GENERATOR MATCHES "Visual Studio")
434 # for 32-bit compiles, we might need to turn on sse
435 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
437 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
439 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
441 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
443 endif (NOT GMX_64_BIT)
451 elseif(GMX_X86_64_ASM)
453 set(GMX_X86_64_SSE2 1)
455 set(GMX_X86_64_SSE 1)
459 # if(HAVE_PMMINTRIN_H)
461 # endif(HAVE_PMMINTRIN_H)
462 # if(HAVE_SMMINTRIN_H)
464 # endif(HAVE_SMMINTRIN_H)
466 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
468 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
470 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
472 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
474 set(DISABLE_WATERWATER_NLIST 1)
475 set(DISABLE_WATER_NLIST 1)
476 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
477 check_include_files(altivec.h HAVE_ALTIVEC_H)
479 set(GMX_PPC_ALTIVEC 1)
480 endif(HAVE_ALTIVEC_H)
481 else(${GMX_ACCELERATION} STREQUAL "NONE")
482 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
483 endif(${GMX_ACCELERATION} STREQUAL "NONE")
491 # Process QM/MM Settings
492 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
493 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
494 set(GMX_QMMM_GAUSSIAN 1)
495 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
496 set(GMX_QMMM_MOPAC 1)
497 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
498 set(GMX_QMMM_GAMESS 1)
499 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
501 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
503 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
504 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
505 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
507 # Process FFT library settings - if not OpenMM build
508 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
511 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
512 # MESSAGE(STATUS "Using external FFT library - fftw3")
514 find_package(FFTW3 REQUIRED)
515 include_directories(${FFTW3_INCLUDE_DIR})
516 set(FFT_LIBRARIES ${FFTW3_LIBRARIES})
519 find_package(FFTW3F REQUIRED)
520 include_directories(${FFTW3F_INCLUDE_DIR})
521 set(FFT_LIBRARIES ${FFTW3F_LIBRARIES})
522 set(PKG_FFT "fftw3f")
525 if(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
526 MESSAGE(FATAL_ERROR "Cannot find fftw3 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
527 endif(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
531 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
532 # MESSAGE(STATUS "Using external FFT library - fftw2")
534 find_package(FFTW2 REQUIRED)
536 find_package(FFTW2F REQUIRED)
540 MESSAGE(FATAL_ERROR "Cannot find fftw2 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
541 endif(NOT FFTW2_FOUND)
542 include_directories(${FFTW2_INCLUDE_DIR})
543 set(FFT_LIBRARIES ${FFTW2_LIBRARIES})
544 set(PKG_FFT_LIBS ${FFTW2_LIBRARIES})
546 if("${FFTW2_LIBRARIES}" MATCHES "dfftw")
547 set(FFTW2_NAME_DFFTW 1)
548 elseif("${FFTW2_LIBRARIES}" MATCHES "sfftw")
549 set(FFTW2_NAME_SFFTW 1)
550 else("${FFTW2_LIBRARIES}" MATCHES "dfftw")
551 set(FFTW2_NAME_FFTW 1)
552 endif("${FFTW2_LIBRARIES}" MATCHES "dfftw")
555 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
556 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
557 find_package(MKL REQUIRED)
558 include_directories(${MKL_INCLUDE_DIR})
559 set(FFT_LIBRARIES ${MKL_LIBRARIES})
560 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
565 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
566 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
567 # set(GMX_FFT_ACML 1)
568 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
569 MESSAGE(STATUS "Using internal FFT library - fftpack")
570 set(GMX_FFT_FFTPACK 1)
571 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
572 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, fftw2, mkl, acml, fftpack")
573 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
575 # MKL has BLAS/LAPACK routines
576 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
577 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
578 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
579 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
580 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external LAPACK instead of built-in")
581 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
582 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
584 # Math and thread libraries must often come after all others when linking...
586 list(APPEND GMX_EXTRA_LIBRARIES m)
592 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
593 "Path to swindirect.h")
594 include_directories(${COREWRAP_INCLUDE_DIR})
597 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
598 # these are set after everything else
599 if (NOT DEFINED GROMACS_C_FLAGS_SET)
600 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
602 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
603 "Flags used by the compiler during all build types" FORCE)
604 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
605 "Flags used by the compiler during all build types" FORCE)
606 set(CMAKE_EXE_LINKER_FLAGS
607 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
608 CACHE STRING "Linker flags" FORCE)
609 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
611 ########################################################################
612 # Specify install locations and which subdirectories to process #
613 ########################################################################
614 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
615 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
616 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
617 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
618 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
620 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
623 add_subdirectory(share)
624 add_subdirectory(include)
625 add_subdirectory(man)
626 add_subdirectory(src)
627 add_subdirectory(scripts)
629 #######################
631 #######################
633 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
634 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
636 ###########################
637 ADD_CUSTOM_TARGET(uninstall
638 "${CMAKE_COMMAND}" -P
639 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
640 ###########################
643 ########################################################################
645 ########################################################################
648 add_test(TestBuildAll make)
650 add_subdirectory(tests)