1 cmake_minimum_required(VERSION 2.6)
5 mark_as_advanced(DART_ROOT)
6 # PROJECT_VERSION should have the following structure:
7 # VERSION[-dev-SUFFIX] where the VERSION can have any form and the suffix
8 set(PROJECT_VERSION "4.5.1")
9 set(CUSTOM_VERSION_STRING ""
10 CACHE STRING "Custom version string (if empty, use hard-coded default)")
11 mark_as_advanced(CUSTOM_VERSION_STRING)
12 if (CUSTOM_VERSION_STRING)
13 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
14 endif (CUSTOM_VERSION_STRING)
16 # It is a bit irritating, but this has to be set separately for now!
17 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
18 SET(CPACK_PACKAGE_VERSION_MINOR "5")
19 SET(CPACK_PACKAGE_VERSION_PATCH "1")
22 # Cmake modules/macros are in a subdirectory to keep this file cleaner
23 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
25 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
26 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
29 if(NOT CMAKE_BUILD_TYPE)
30 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
31 endif(NOT CMAKE_BUILD_TYPE)
35 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
36 set(CPACK_PACKAGE_VENDOR "gromacs.org")
37 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
38 set(CPACK_SET_DESTDIR "ON")
39 set(CPACK_INCLUDE_TOPLEVEL_DIRECTORY 0)
40 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
41 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
42 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt")
43 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
45 #must come after all cpack settings!
49 ########################################################################
50 # Fix stupid flags on MSVC
51 ########################################################################
52 SET(SHARED_LIBS_DEFAULT ON)
53 IF(CMAKE_GENERATOR MATCHES "Visual Studio")
54 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
55 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
56 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
57 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
58 SET(SHARED_LIBS_DEFAULT OFF)
59 ENDIF(CMAKE_GENERATOR MATCHES "Visual Studio")
61 set(GMX_EXTRA_LIBRARIES)
65 ######################################################################
67 # these need ot be done early (before further tests).
68 #####################################################################
70 include(CheckCCompilerFlag)
71 include(CheckCXXCompilerFlag)
76 ########################################################################
77 # User input options #
78 ########################################################################
79 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
80 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
81 option(GMX_THREADS "Build a parallel (thread-based) version of GROMACS (cannot be combined with MPI yet)" ON)
82 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
83 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
84 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
85 mark_as_advanced(GMX_FAHCORE)
86 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
87 set(GMX_ACCELERATION "auto"
88 CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran")
90 set(GMX_FFT_LIBRARY "fftw3"
91 CACHE STRING "FFT library choices: fftw3,fftw2,mkl,fftpack[built-in]")
92 option(GMX_DISABLE_FFTW_MEASURE
93 "Do not optimize FFTW setups (not needed with SSE)" OFF)
94 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
95 set(GMX_QMMM_PROGRAM "none"
96 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
97 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
98 mark_as_advanced(GMX_BROKEN_CALLOC)
99 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
100 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
101 mark_as_advanced(GMX_MPI_IN_PLACE)
102 option(GMX_DLOPEN "Compile with dlopen, needed to read VMD supported file formats" ON)
103 mark_as_advanced(GMX_DLOPEN)
106 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
107 mark_as_advanced(GMX_IA32_ASM)
108 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
109 mark_as_advanced(GMX_X86_64_ASM)
111 option(USE_VERSION_H "Generate development version string/information" ON)
112 mark_as_advanced(USE_VERSION_H)
114 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
116 ########################################################################
117 # Set up binary and library suffixing
118 ########################################################################
119 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
120 set(GMX_LIBS_SUFFIX ""
121 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
122 if (GMX_DEFAULT_SUFFIX)
123 set(GMX_BINARY_SUFFIX "")
124 set(GMX_LIBS_SUFFIX "")
126 set(GMX_BINARY_SUFFIX "_mpi")
127 set(GMX_LIBS_SUFFIX "_mpi")
130 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
131 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
134 set (GMX_BINARY_SUFFIX "-gpu")
135 set (GMX_LIBS_SUFFIX "_gpu")
137 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
138 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
139 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
140 else(GMX_DEFAULT_SUFFIX)
141 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
142 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
143 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
144 endif(GMX_DEFAULT_SUFFIX)
148 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
150 if(GMX_SOFTWARE_INVSQRT)
151 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
152 endif(GMX_SOFTWARE_INVSQRT)
154 ########################################################################
155 #Process MPI settings
156 ########################################################################
159 There are known problems with some MPI implementations:
160 OpenMPI version < 1.4.1
161 MVAPICH2 version <= 1.4.1 *")
163 #message(FATAL_ERROR "Thread-based parallelization conflicts with MPI.")
164 set(GMX_THREADS OFF CACHE BOOL
165 "Thread-based parallelization conflicts with MPI." FORCE)
169 set(GROMACS_C_FLAGS ${GROMACS_FLAGS} ${MPI_COMPILE_FLAGS})
170 set(GROMACS_LINKER_FLAGS ${GROMACS_LINKER_FLAGS} ${MPI_LINK_FLAGS})
172 include_directories(${MPI_INCLUDE_PATH})
173 list(APPEND GMX_EXTRA_LIBRARIES ${MPI_LIBRARIES})
174 add_definitions( -DMPI ) #for FAHCORE
175 include(gmxTestMPI_IN_PLACE)
176 if (GMX_MPI_IN_PLACE)
177 gmx_test_mpi_in_place(MPI_IN_PLACE_EXISTS)
178 endif (GMX_MPI_IN_PLACE)
180 message(FATAL_ERROR "MPI support requested, but no MPI compiler found.")
182 include(gmxTestCatamount)
183 gmx_test_catamount(GMX_CRAY_XT3)
185 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_CRAY_XT3")
190 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_LIB_MPI")
194 #######################################################################
195 # Check for options incompatible with OpenMM build #
196 #######################################################################
198 cmake_minimum_required(VERSION 2.6.4)
199 # we'll use the built-in fft to avoid unnecessary dependencies
200 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
201 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
202 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
203 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
204 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
207 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
210 message(STATUS "Threads are not compatible with OpenMM build, disabled!")
211 set(GMX_THREADS OFF CACHE BOOL
212 "Threads are not compatible with OpenMM build, disabled!" FORCE)
214 if(GMX_SOFTWARE_INVSQRT)
215 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
216 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
217 endif(GMX_SOFTWARE_INVSQRT)
218 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
219 if(NOT GMX_ACCELERATION STREQUAL "NONE")
220 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
221 set(GMX_ACCELERATION "none" CACHE STRING
222 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
225 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
228 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
230 # mark as advanced the unused variables
231 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
232 GMX_QMMM_PROGRAM GMX_THREADS GMX_DOUBLE)
234 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
235 GMX_QMMM_PROGRAM GMX_THREADS GMX_DOUBLE)
239 ########################################################################
240 # Basic system tests (standard libraries, headers, functions, types) #
241 ########################################################################
242 include(CheckIncludeFiles)
243 check_include_files(string.h HAVE_STRING_H)
244 check_include_files(math.h HAVE_MATH_H)
245 check_include_files(limits.h HAVE_LIMITS_H)
246 check_include_files(memory.h HAVE_MEMORY_H)
247 check_include_files(unistd.h HAVE_UNISTD_H)
248 check_include_files(pwd.h HAVE_PWD_H)
249 check_include_files(stdint.h HAVE_STDINT_H)
250 check_include_files(stdlib.h HAVE_STDLIB_H)
251 check_include_files(pthread.h HAVE_PTHREAD_H)
252 check_include_files(dirent.h HAVE_DIRENT_H)
253 check_include_files(inttypes.h HAVE_INTTYPES_H)
254 check_include_files(regex.h HAVE_REGEX_H)
255 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
256 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
257 check_include_files(sys/time.h HAVE_SYS_TIME_H)
258 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
259 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
261 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
262 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
263 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
264 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
265 check_include_files(io.h HAVE_IO_H)
268 include(CheckFunctionExists)
269 check_function_exists(strcasecmp HAVE_STRCASECMP)
270 check_function_exists(strdup HAVE_STRDUP)
271 check_function_exists(vprintf HAVE_VPRINTF)
272 check_function_exists(memcmp HAVE_MEMCMP)
273 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
274 check_function_exists(memalign HAVE_MEMALIGN)
275 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
276 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
277 check_function_exists(isnan HAVE_ISNAN)
278 check_function_exists(_isnan HAVE__ISNAN)
279 check_function_exists(isfinite HAVE_ISFINITE)
280 check_function_exists(_isfinite HAVE__ISFINITE)
281 check_function_exists(fsync HAVE_FSYNC)
282 check_function_exists(_fileno HAVE__FILENO)
283 check_function_exists(fileno HAVE_FILENO)
284 check_function_exists(_commit HAVE__COMMIT)
286 include(CheckLibraryExists)
287 check_library_exists(m sqrt "" HAVE_LIBM)
288 check_library_exists(m cbrt "" HAVE_CBRT)
291 include(CheckTypeSize)
293 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
294 check_type_size("int" SIZEOF_INT)
295 check_type_size("long int" SIZEOF_LONG_INT)
296 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
297 check_type_size("off_t" SIZEOF_OFF_T)
298 check_type_size("void *" SIZEOF_VOIDP)
300 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
302 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
303 set(GMX_64_BIT FALSE)
304 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
306 # Check for some basic types that we *need*, so set these to int if they are not present
307 check_type_size(uid_t uid_t)
314 check_type_size(gid_t gid_t)
321 check_type_size(size_t size_t)
328 check_type_size(off_t off_t)
335 include(TestBigEndian)
336 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
341 ########################################################################
342 # Find external packages #
343 ########################################################################
345 find_package(LibXml2)
348 include_directories(${LIBXML2_INCLUDE_DIR})
349 set(PKG_XML libxml-2.0)
350 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
354 option(GMX_X11 "Use X window system" OFF)
357 # X11 includes/libraries are only set in the ngmx subdirectory!
364 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREADS")
366 set(THREAD_MPI_LIB thread_mpi)
368 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
369 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
370 message(FATAL_ERROR "FFTW2 can't be used with threads. Try fftw3 or mkl.")
375 set(CUDA_BUILD_EMULATION OFF)
376 find_package(CUDA 3.1 REQUIRED)
377 add_definitions(-DGMX_OPENMM)
378 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
379 set(CUDA_VERBOSE_BUILD ON)
385 find_library(ACCELERATE_FRAMEWORK Accelerate)
386 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
389 # only bother with finding git and using version.h if the source is a git repo
390 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
392 # We need at least git v1.5.1 be able to parse git's date output. If not
393 # fund or the version is too small, we can't generate version information.
394 find_package(Git 1.5.1)
395 # this should at some point become VERSION_LESS
396 if(NOT Git_FOUND OR Git_VERSION STRLESS "1.5.1")
397 message("No compatible git version found, won't be able to generate proper development version information.")
398 set(USE_VERSION_H OFF)
402 set(USE_VERSION_H OFF)
406 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS})
409 ########################################################################
410 # Generate development version info for cache
411 ########################################################################
412 # set(GEN_VERSION_INFO_INTERNAL "ON")
413 # include(gmxGenerateVersionString)
415 ########################################################################
416 # Our own GROMACS tests
417 ########################################################################
419 add_definitions( -DHAVE_CONFIG_H )
420 include_directories(${CMAKE_BINARY_DIR}/src)
421 include_directories(${CMAKE_SOURCE_DIR}/include)
423 include(gmxCheckBuildUserTime)
424 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
426 include(gmxTestFloatFormat)
427 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
428 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
429 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
431 include(gmxTestLargeFiles)
432 gmx_test_large_files(GMX_LARGEFILES)
433 check_function_exists(fseeko HAVE_FSEEKO)
435 include(gmxTestSignal)
436 gmx_test_retsigtype(RETSIGTYPE)
437 gmx_test_sigusr1(HAVE_SIGUSR1)
439 include(gmxTestInline)
440 gmx_test_inline(INLINE_KEYWORD)
442 include(gmxTestRestrict)
443 gmx_test_inline(RESTRICT_KEYWORD)
445 include(gmxTestPipes)
446 gmx_test_pipes(HAVE_PIPES)
448 include(gmxTestInlineASM)
449 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
450 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
452 # turn on SSE if supported with reasonable defaults.
453 if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
454 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)")
456 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
459 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
461 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
464 # Determine the assembler/compiler to use
466 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
468 endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
472 gmx_test_xdr(GMX_SYSTEM_XDR)
473 if(NOT GMX_SYSTEM_XDR)
474 set(GMX_INTERNAL_XDR 1)
475 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
476 endif(NOT GMX_SYSTEM_XDR)
478 # Process nonbonded accelerated kernels settings
479 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
480 if(${GMX_ACCELERATION} STREQUAL "NONE")
482 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
484 if(CMAKE_GENERATOR MATCHES "Visual Studio")
485 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
487 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
489 mark_as_advanced(GMX_ASM_USEASM-NASM)
492 # for 32-bit compiles, we might need to turn on sse
493 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
495 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
497 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
499 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
501 endif (NOT GMX_64_BIT)
509 elseif(GMX_X86_64_ASM)
511 set(GMX_X86_64_SSE2 1)
513 set(GMX_X86_64_SSE 1)
517 # if(HAVE_PMMINTRIN_H)
519 # endif(HAVE_PMMINTRIN_H)
520 # if(HAVE_SMMINTRIN_H)
522 # endif(HAVE_SMMINTRIN_H)
524 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
526 #these are switch on by default sometimes
528 set(GMX_GMX_X86_64_ASM 0)
529 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
531 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
533 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
535 set(DISABLE_WATERWATER_NLIST 1)
536 set(DISABLE_WATER_NLIST 1)
537 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
538 check_include_files(altivec.h HAVE_ALTIVEC_H)
540 set(GMX_PPC_ALTIVEC 1)
541 endif(HAVE_ALTIVEC_H)
542 else(${GMX_ACCELERATION} STREQUAL "NONE")
543 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of auto, none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
544 endif(${GMX_ACCELERATION} STREQUAL "NONE")
546 if(GMX_FORTRAN OR GMX_POWER6)
548 message(FATAL_ERROR "FORTRAN/POWER6 is incompatible with threads and only provides a speed-up on certain IBM compilers. Disable FORTRAN (or threads if you really want to use FORTRAN kernels).")
550 enable_language(Fortran)
551 include(FortranCInterface)
552 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
553 if(extra_under_score)
555 endif(extra_under_score)
557 set(prefix "${prefix} ##")
561 set(F77_FUNCDEF "${prefix} NAME ## ${suffix}")
562 set(F77_FUNCDEF_ "${prefix} NAME ## ${suffix}${extrasuffix}")
564 set(F77_FUNCDEF "${prefix} name ## ${suffix}")
565 set(F77_FUNCDEF_ "${prefix} name ## ${suffix}${extrasuffix}")
567 else(GMX_FORTRAN OR GMX_POWER6)
568 set(F77_FUNCDEF "name ## _")
569 set(F77_FUNCDEF_ "name ## _")
570 endif(GMX_FORTRAN OR GMX_POWER6)
572 # Process QM/MM Settings
573 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
574 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
575 set(GMX_QMMM_GAUSSIAN 1)
576 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
577 set(GMX_QMMM_MOPAC 1)
578 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
579 set(GMX_QMMM_GAMESS 1)
580 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
582 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
584 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
585 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
586 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
588 # Process FFT library settings - if not OpenMM build
589 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
592 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
593 # MESSAGE(STATUS "Using external FFT library - fftw3")
595 find_package(FFTW3 REQUIRED)
596 include_directories(${FFTW3_INCLUDE_DIR})
597 set(FFT_LIBRARIES ${FFTW3_LIBRARIES})
600 find_package(FFTW3F REQUIRED)
601 include_directories(${FFTW3F_INCLUDE_DIR})
602 set(FFT_LIBRARIES ${FFTW3F_LIBRARIES})
603 set(PKG_FFT "fftw3f")
606 if(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
607 MESSAGE(FATAL_ERROR "Cannot find fftw3 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
608 endif(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
612 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
613 # MESSAGE(STATUS "Using external FFT library - fftw2")
615 find_package(FFTW2 REQUIRED)
617 find_package(FFTW2F REQUIRED)
621 MESSAGE(FATAL_ERROR "Cannot find fftw2 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
622 endif(NOT FFTW2_FOUND)
623 include_directories(${FFTW2_INCLUDE_DIR})
624 set(FFT_LIBRARIES ${FFTW2_LIBRARIES})
625 set(PKG_FFT_LIBS ${FFTW2_LIBRARIES})
627 if("${FFTW2_LIBRARIES}" MATCHES "dfftw")
628 set(FFTW2_NAME_DFFTW 1)
629 elseif("${FFTW2_LIBRARIES}" MATCHES "sfftw")
630 set(FFTW2_NAME_SFFTW 1)
631 else("${FFTW2_LIBRARIES}" MATCHES "dfftw")
632 set(FFTW2_NAME_FFTW 1)
633 endif("${FFTW2_LIBRARIES}" MATCHES "dfftw")
636 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
637 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
638 find_package(MKL REQUIRED)
639 include_directories(${MKL_INCLUDE_DIR})
640 set(FFT_LIBRARIES ${MKL_LIBRARIES})
641 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
646 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
647 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
648 # set(GMX_FFT_ACML 1)
649 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
650 MESSAGE(STATUS "Using internal FFT library - fftpack")
651 set(GMX_FFT_FFTPACK 1)
652 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
653 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, fftw2, mkl, acml, fftpack")
654 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
656 # MKL has BLAS/LAPACK routines
657 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
658 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
659 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
660 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
661 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external LAPACK instead of built-in")
662 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
663 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
664 mark_as_advanced(GMX_EXTERNAL_LAPACK)
665 mark_as_advanced(GMX_EXTERNAL_BLAS)
667 # Math and thread libraries must often come after all others when linking...
669 list(APPEND GMX_EXTRA_LIBRARIES m)
675 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
676 "Path to swindirect.h")
677 include_directories(${COREWRAP_INCLUDE_DIR})
680 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
681 # these are set after everything else
682 if (NOT DEFINED GROMACS_C_FLAGS_SET)
683 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
685 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
686 "Flags used by the compiler during all build types" FORCE)
687 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
688 "Flags used by the compiler during all build types" FORCE)
689 set(CMAKE_EXE_LINKER_FLAGS
690 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
691 CACHE STRING "Linker flags" FORCE)
692 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
694 ########################################################################
695 # Specify install locations and which subdirectories to process #
696 ########################################################################
698 set(LIB_INSTALL_DIR "${CMAKE_INSTALL_PREFIX}/${LIB}")
700 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
702 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
703 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
704 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
705 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
707 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
709 ##################################################################
710 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
711 ##################################################################
712 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
713 set(CMAKE_SKIP_BUILD_RPATH FALSE)
714 set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
715 set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}")
716 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
719 add_subdirectory(share)
720 add_subdirectory(include)
721 add_subdirectory(man)
722 add_subdirectory(src)
723 add_subdirectory(scripts)
725 #######################
727 #######################
729 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
730 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
732 ###########################
733 ADD_CUSTOM_TARGET(uninstall
734 "${CMAKE_COMMAND}" -P
735 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
736 ###########################
739 ########################################################################
741 ########################################################################
744 mark_as_advanced(BUILD_TESTING)
747 add_test(TestBuildAll make)
748 add_subdirectory(tests)