1 cmake_minimum_required(VERSION 2.6)
5 mark_as_advanced(DART_ROOT)
7 # PROJECT_VERSION should have the following structure:
8 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
10 # The "-dev" suffix is important to keep because it makes possible to distinguish
11 # between a build from official release and a build from git release branch on a
12 # machine with no git.
14 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
15 set(PROJECT_VERSION "4.5.5-dev")
16 set(CUSTOM_VERSION_STRING ""
17 CACHE STRING "Custom version string (if empty, use hard-coded default)")
18 mark_as_advanced(CUSTOM_VERSION_STRING)
19 if (CUSTOM_VERSION_STRING)
20 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
21 endif (CUSTOM_VERSION_STRING)
23 # It is a bit irritating, but this has to be set separately for now!
24 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
25 SET(CPACK_PACKAGE_VERSION_MINOR "5")
26 SET(CPACK_PACKAGE_VERSION_PATCH "5")
29 # Cmake modules/macros are in a subdirectory to keep this file cleaner
30 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
32 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
33 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
36 if(NOT CMAKE_BUILD_TYPE)
37 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
38 endif(NOT CMAKE_BUILD_TYPE)
42 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
43 set(CPACK_PACKAGE_VENDOR "gromacs.org")
44 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
45 set(CPACK_SET_DESTDIR "ON")
46 set(CPACK_INCLUDE_TOPLEVEL_DIRECTORY 0)
47 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
48 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
49 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt")
50 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
52 #must come after all cpack settings!
55 ########################################################################
56 # Check and warn if cache generated on a different host is being reused
57 ########################################################################
59 execute_process(COMMAND hostname
60 OUTPUT_VARIABLE TMP_HOSTNAME
61 OUTPUT_STRIP_TRAILING_WHITESPACE)
62 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
64 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
65 is being reused! This could lead to inconsitencies; therefore, it is
66 recommended to regenerate the cache!")
68 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
69 "Hostname of the machine where the cache was generated.")
72 ########################################################################
73 # Fix stupid flags on Windows
74 ########################################################################
75 SET(SHARED_LIBS_DEFAULT ON)
76 IF( (CMAKE_GENERATOR MATCHES "Visual Studio" OR CMAKE_GENERATOR MATCHES "NMake") AND MSVC )
77 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
78 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
79 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
80 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
81 SET(SHARED_LIBS_DEFAULT OFF)
84 IF(CMAKE_GENERATOR MATCHES "NMake" AND CMAKE_C_COMPILER_ID MATCHES "Intel")
85 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
86 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
87 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
88 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
89 SET(SHARED_LIBS_DEFAULT OFF)
92 set(GMX_EXTRA_LIBRARIES)
96 ######################################################################
98 # these need ot be done early (before further tests).
99 #####################################################################
101 include(CheckCCompilerFlag)
102 include(CheckCXXCompilerFlag)
107 ########################################################################
108 # User input options #
109 ########################################################################
110 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
111 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
112 option(GMX_THREADS "Build a parallel (thread-based) version of GROMACS (cannot be combined with MPI yet)" ON)
113 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
114 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
115 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
116 mark_as_advanced(GMX_POWERPC_INVSQRT)
117 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
118 mark_as_advanced(GMX_FAHCORE)
119 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
120 set(GMX_ACCELERATION "auto"
121 CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran")
123 set(GMX_FFT_LIBRARY "fftw3"
124 CACHE STRING "FFT library choices: fftw3,fftw2,mkl,fftpack[built-in]")
125 option(GMX_DISABLE_FFTW_MEASURE
126 "Do not optimize FFTW setups (not needed with SSE)" OFF)
127 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
128 set(GMX_QMMM_PROGRAM "none"
129 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
130 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
131 mark_as_advanced(GMX_BROKEN_CALLOC)
132 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
133 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
134 mark_as_advanced(GMX_MPI_IN_PLACE)
135 option(GMX_DLOPEN "Compile with dlopen, needed to read VMD supported file formats" ON)
136 mark_as_advanced(GMX_DLOPEN)
139 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
140 mark_as_advanced(GMX_IA32_ASM)
141 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
142 mark_as_advanced(GMX_X86_64_ASM)
144 option(USE_VERSION_H "Generate development version string/information" ON)
145 mark_as_advanced(USE_VERSION_H)
147 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
149 if(UNIX AND NOT APPLE)
150 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer \".a\" static archives (NOTE: this is enabled only for UNIX (excluding APPLE) platforms but it might not always work!" OFF)
151 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
154 ########################################################################
155 # Set up binary and library suffixing
156 ########################################################################
157 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
158 set(GMX_LIBS_SUFFIX ""
159 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
160 if (GMX_DEFAULT_SUFFIX)
161 set(GMX_BINARY_SUFFIX "")
162 set(GMX_LIBS_SUFFIX "")
164 set(GMX_BINARY_SUFFIX "_mpi")
165 set(GMX_LIBS_SUFFIX "_mpi")
168 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
169 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
172 set (GMX_BINARY_SUFFIX "-gpu")
173 set (GMX_LIBS_SUFFIX "_gpu")
175 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
176 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
177 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
178 else(GMX_DEFAULT_SUFFIX)
179 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
180 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
181 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
182 endif(GMX_DEFAULT_SUFFIX)
186 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
188 if(GMX_SOFTWARE_INVSQRT)
189 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
190 endif(GMX_SOFTWARE_INVSQRT)
191 if(GMX_POWERPC_INVSQRT)
192 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
193 endif(GMX_POWERPC_INVSQRT)
195 ########################################################################
196 #Process MPI settings
197 ########################################################################
198 include(CheckCSourceCompiles) # for gmxTestMPI_IN_PLACE
201 #message(FATAL_ERROR "Thread-based parallelization conflicts with MPI.")
202 set(GMX_THREADS OFF CACHE BOOL
203 "Thread-based parallelization conflicts with MPI." FORCE)
207 set(GROMACS_C_FLAGS ${GROMACS_FLAGS} ${MPI_COMPILE_FLAGS})
208 set(GROMACS_LINKER_FLAGS ${GROMACS_LINKER_FLAGS} ${MPI_LINK_FLAGS})
210 include_directories(${MPI_INCLUDE_PATH})
211 list(APPEND GMX_EXTRA_LIBRARIES ${MPI_LIBRARIES})
213 add_definitions( -DMPI ) #for FAHCORE
215 include(gmxTestMPI_IN_PLACE)
216 if (GMX_MPI_IN_PLACE)
217 gmx_test_mpi_in_place(MPI_IN_PLACE_EXISTS)
218 endif (GMX_MPI_IN_PLACE)
220 # test for unsuitable versions of OpenMPI
221 exec_program(${MPIEXEC}
223 OUTPUT_VARIABLE MPI_TYPE
224 RETURN_VALUE MPI_EXEC_RETURN)
225 if(MPI_EXEC_RETURN EQUAL 0)
226 if(MPI_TYPE MATCHES "Open MPI|OpenRTE")
227 string(REGEX MATCH "[0-9]+\\.[0-9]*\\.?[0-9]*" MPI_VERSION ${MPI_TYPE})
228 if(MPI_VERSION VERSION_LESS "1.4.1")
230 There are known problems with OpenMPI version < 1.4.1.
231 Please consider updating your OpenMPI.")
232 endif(MPI_VERSION VERSION_LESS "1.4.1")
234 else(MPI_TYPE MATCHES "Open MPI|OpenRTE")
235 # This is not OpenMPI, so give the old generic warning message
237 There are known problems with some MPI implementations:
238 MVAPICH2 version <= 1.4.1
239 Please consider updating your MPI if applicable.")
240 endif(MPI_TYPE MATCHES "Open MPI|OpenRTE")
242 endif(MPI_EXEC_RETURN EQUAL 0)
244 message(FATAL_ERROR "MPI support requested, but no MPI compiler found.")
246 include(gmxTestCatamount)
247 gmx_test_catamount(GMX_CRAY_XT3)
249 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_CRAY_XT3")
254 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_LIB_MPI")
258 #######################################################################
259 # Check for options incompatible with OpenMM build #
260 #######################################################################
262 cmake_minimum_required(VERSION 2.6.4)
263 # we'll use the built-in fft to avoid unnecessary dependencies
264 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
265 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
266 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
267 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
268 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
271 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
274 message(STATUS "Threads are not compatible with OpenMM build, disabled!")
275 set(GMX_THREADS OFF CACHE BOOL
276 "Threads are not compatible with OpenMM build, disabled!" FORCE)
278 if(GMX_SOFTWARE_INVSQRT)
279 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
280 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
281 endif(GMX_SOFTWARE_INVSQRT)
282 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
283 if(NOT GMX_ACCELERATION STREQUAL "NONE")
284 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
285 set(GMX_ACCELERATION "none" CACHE STRING
286 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
289 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
292 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
294 # mark as advanced the unused variables
295 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
296 GMX_QMMM_PROGRAM GMX_THREADS GMX_DOUBLE)
298 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
299 GMX_QMMM_PROGRAM GMX_THREADS GMX_DOUBLE)
303 ########################################################################
304 # Basic system tests (standard libraries, headers, functions, types) #
305 ########################################################################
306 include(CheckIncludeFiles)
307 check_include_files(string.h HAVE_STRING_H)
308 check_include_files(math.h HAVE_MATH_H)
309 check_include_files(limits.h HAVE_LIMITS_H)
310 check_include_files(memory.h HAVE_MEMORY_H)
311 check_include_files(unistd.h HAVE_UNISTD_H)
312 check_include_files(direct.h HAVE_DIRECT_H)
313 check_include_files(pwd.h HAVE_PWD_H)
314 check_include_files(stdint.h HAVE_STDINT_H)
315 check_include_files(stdlib.h HAVE_STDLIB_H)
316 check_include_files(pthread.h HAVE_PTHREAD_H)
317 check_include_files(dirent.h HAVE_DIRENT_H)
318 check_include_files(inttypes.h HAVE_INTTYPES_H)
319 check_include_files(regex.h HAVE_REGEX_H)
320 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
321 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
322 check_include_files(sys/time.h HAVE_SYS_TIME_H)
323 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
324 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
326 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
327 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
328 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
329 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
330 check_include_files(io.h HAVE_IO_H)
333 include(CheckFunctionExists)
334 check_function_exists(strcasecmp HAVE_STRCASECMP)
335 check_function_exists(strdup HAVE_STRDUP)
336 check_function_exists(vprintf HAVE_VPRINTF)
337 check_function_exists(memcmp HAVE_MEMCMP)
338 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
339 check_function_exists(memalign HAVE_MEMALIGN)
340 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
341 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
342 check_function_exists(isnan HAVE_ISNAN)
343 check_function_exists(_isnan HAVE__ISNAN)
344 check_function_exists(fsync HAVE_FSYNC)
345 check_function_exists(_fileno HAVE__FILENO)
346 check_function_exists(fileno HAVE_FILENO)
347 check_function_exists(_commit HAVE__COMMIT)
349 include(CheckLibraryExists)
350 check_library_exists(m sqrt "" HAVE_LIBM)
351 check_library_exists(m cbrt "" HAVE_CBRT)
354 include(CheckTypeSize)
356 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
357 check_type_size("int" SIZEOF_INT)
358 check_type_size("long int" SIZEOF_LONG_INT)
359 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
360 check_type_size("off_t" SIZEOF_OFF_T)
361 check_type_size("void *" SIZEOF_VOIDP)
363 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
365 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
366 set(GMX_64_BIT FALSE)
367 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
369 # Check for some basic types that we *need*, so set these to int if they are not present
370 check_type_size(uid_t uid_t)
377 check_type_size(gid_t gid_t)
384 check_type_size(size_t size_t)
391 check_type_size(off_t off_t)
398 include(TestBigEndian)
399 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
404 ########################################################################
405 # Find external packages #
406 ########################################################################
407 if(UNIX AND NOT APPLE)
408 if(GMX_PREFER_STATIC_LIBS)
409 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
410 if(BUILD_SHARED_LIBS)
411 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
412 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Enable shared libraries (can be problematic with MPI, Windows)" FORCE)
417 option(GMX_XML "Use libxml2 to parse xml files" ON)
419 find_package(LibXml2)
422 include_directories(${LIBXML2_INCLUDE_DIR})
423 set(PKG_XML libxml-2.0)
424 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
429 option(GMX_GSL "Add support for gsl" OFF)
434 include_directories(${GSL_INCLUDE_DIR})
440 option(GMX_X11 "Use X window system" OFF)
443 # X11 includes/libraries are only set in the ngmx subdirectory!
450 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREADS")
452 set(THREAD_MPI_LIB thread_mpi)
454 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
455 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
456 message(FATAL_ERROR "FFTW2 can't be used with threads. Try fftw3 or mkl.")
461 set(CUDA_BUILD_EMULATION OFF)
462 find_package(CUDA 3.1 REQUIRED)
463 add_definitions(-DGMX_OPENMM)
464 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
465 set(CUDA_VERBOSE_BUILD ON)
471 find_library(ACCELERATE_FRAMEWORK Accelerate)
472 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
479 # only bother with finding git and using version.h if the source is a git repo
480 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
482 # We need at least git v1.5.1 be able to parse git's date output. If not
483 # fund or the version is too small, we can't generate version information.
484 find_package(Git 1.5.1)
485 # this should at some point become VERSION_LESS
486 if(NOT Git_FOUND OR Git_VERSION STRLESS "1.5.1")
487 message("No compatible git version found, won't be able to generate proper development version information.")
488 set(USE_VERSION_H OFF)
492 set(USE_VERSION_H OFF)
496 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS})
497 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
502 ########################################################################
503 # Generate development version info for cache
504 ########################################################################
505 # set(GEN_VERSION_INFO_INTERNAL "ON")
506 # include(gmxGenerateVersionString)
508 ########################################################################
509 # Our own GROMACS tests
510 ########################################################################
512 add_definitions( -DHAVE_CONFIG_H )
513 include_directories(${CMAKE_BINARY_DIR}/src)
514 include_directories(${CMAKE_SOURCE_DIR}/include)
516 include(gmxCheckBuildUserTime)
517 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
519 include(gmxTestFloatFormat)
520 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
521 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
522 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
524 include(gmxTestLargeFiles)
525 gmx_test_large_files(GMX_LARGEFILES)
526 check_function_exists(fseeko HAVE_FSEEKO)
528 include(gmxTestSignal)
529 gmx_test_retsigtype(RETSIGTYPE)
530 gmx_test_sigusr1(HAVE_SIGUSR1)
532 include(gmxTestInline)
533 gmx_test_inline(INLINE_KEYWORD)
535 include(gmxTestRestrict)
536 gmx_test_inline(RESTRICT_KEYWORD)
538 include(gmxTestPipes)
539 gmx_test_pipes(HAVE_PIPES)
541 include(gmxTestIsfinite)
542 gmx_test_isfinite(HAVE_ISFINITE)
543 gmx_test__isfinite(HAVE__ISFINITE)
544 gmx_test__finite(HAVE__FINITE)
546 include(gmxTestInlineASM)
547 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
548 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
550 # turn on SSE if supported with reasonable defaults.
551 if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
552 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)" OR CYGWIN)
554 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
556 # Determine the assembler/compiler to use
558 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
560 endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
563 gmx_test_xdr(GMX_SYSTEM_XDR)
564 if(NOT GMX_SYSTEM_XDR)
565 set(GMX_INTERNAL_XDR 1)
566 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
567 endif(NOT GMX_SYSTEM_XDR)
569 # Process nonbonded accelerated kernels settings
570 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
571 if(${GMX_ACCELERATION} STREQUAL "NONE")
573 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
576 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
578 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
581 if(CMAKE_GENERATOR MATCHES "Visual Studio" OR CMAKE_GENERATOR MATCHES NMake )
582 option(GMX_ASM_USEASM_NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
584 option(GMX_ASM_USEASM_NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
586 mark_as_advanced(GMX_ASM_USEASM_NASM)
589 # for 32-bit compiles, we might need to turn on sse
590 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
592 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
594 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
596 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
598 endif (NOT GMX_64_BIT)
606 elseif(GMX_X86_64_ASM)
608 set(GMX_X86_64_SSE2 1)
610 set(GMX_X86_64_SSE 1)
614 # if(HAVE_PMMINTRIN_H)
616 # endif(HAVE_PMMINTRIN_H)
617 # if(HAVE_SMMINTRIN_H)
619 # endif(HAVE_SMMINTRIN_H)
621 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
623 #these are switch on by default sometimes
625 set(GMX_GMX_X86_64_ASM 0)
626 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
627 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
628 message(STATUS "Configuring for BlueGene")
630 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
631 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
632 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
633 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
634 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
635 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
636 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
637 set(GMX_THREADS OFF CACHE BOOL "Threads not compatible with BlueGene, disabled!" FORCE)
638 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
639 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
641 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
642 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
643 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
645 set(DISABLE_WATERWATER_NLIST 1)
646 set(DISABLE_WATER_NLIST 1)
647 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
648 check_include_files(altivec.h HAVE_ALTIVEC_H)
650 set(GMX_PPC_ALTIVEC 1)
651 endif(HAVE_ALTIVEC_H)
652 else(${GMX_ACCELERATION} STREQUAL "NONE")
653 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of auto, none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
654 endif(${GMX_ACCELERATION} STREQUAL "NONE")
656 if(GMX_FORTRAN OR GMX_POWER6)
658 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).")
660 enable_language(Fortran)
661 include(FortranCInterface)
662 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
663 if(extra_under_score)
665 endif(extra_under_score)
667 set(prefix "${prefix} ##")
670 set(suffix "## ${suffix}")
672 set(extrasuffix "${suffix}${extrasuffix}")
676 # Don't know if this is needed, but it can't hurt
677 set(extrasuffix "## ${extrasuffix}")
682 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
683 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
685 set(F77_FUNCDEF "${prefix} name ${suffix}")
686 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
688 else(GMX_FORTRAN OR GMX_POWER6)
689 set(F77_FUNCDEF "name ## _")
690 set(F77_FUNCDEF_ "name ## _")
691 endif(GMX_FORTRAN OR GMX_POWER6)
693 # Process QM/MM Settings
694 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
695 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
696 set(GMX_QMMM_GAUSSIAN 1)
697 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
698 set(GMX_QMMM_MOPAC 1)
699 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
700 set(GMX_QMMM_GAMESS 1)
701 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
703 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
705 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
706 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
707 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
709 # Process FFT library settings - if not OpenMM build
710 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
713 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
714 # MESSAGE(STATUS "Using external FFT library - fftw3")
716 find_package(FFTW3 REQUIRED)
717 include_directories(${FFTW3_INCLUDE_DIR})
718 set(FFT_LIBRARIES ${FFTW3_LIBRARIES})
721 find_package(FFTW3F REQUIRED)
722 include_directories(${FFTW3F_INCLUDE_DIR})
723 set(FFT_LIBRARIES ${FFTW3F_LIBRARIES})
724 set(PKG_FFT "fftw3f")
727 if(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
728 MESSAGE(FATAL_ERROR "Cannot find fftw3 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
729 endif(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
733 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
734 # MESSAGE(STATUS "Using external FFT library - fftw2")
736 find_package(FFTW2 REQUIRED)
738 find_package(FFTW2F REQUIRED)
742 MESSAGE(FATAL_ERROR "Cannot find fftw2 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
743 endif(NOT FFTW2_FOUND)
744 include_directories(${FFTW2_INCLUDE_DIR})
745 set(FFT_LIBRARIES ${FFTW2_LIBRARIES})
746 set(PKG_FFT_LIBS ${FFTW2_LIBRARIES})
748 if("${FFTW2_LIBRARIES}" MATCHES "dfftw")
749 set(FFTW2_NAME_DFFTW 1)
750 elseif("${FFTW2_LIBRARIES}" MATCHES "sfftw")
751 set(FFTW2_NAME_SFFTW 1)
752 else("${FFTW2_LIBRARIES}" MATCHES "dfftw")
753 set(FFTW2_NAME_FFTW 1)
754 endif("${FFTW2_LIBRARIES}" MATCHES "dfftw")
757 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
758 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
759 find_package(MKL REQUIRED)
760 include_directories(${MKL_INCLUDE_DIR})
761 set(FFT_LIBRARIES ${MKL_LIBRARIES})
762 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
767 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
768 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
769 # set(GMX_FFT_ACML 1)
770 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
771 MESSAGE(STATUS "Using internal FFT library - fftpack")
772 set(GMX_FFT_FFTPACK 1)
773 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
774 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, fftw2, mkl, acml, fftpack")
775 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
777 # MKL has BLAS/LAPACK routines
778 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
779 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
780 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
781 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
782 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in")
783 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
784 if(GMX_EXTERNAL_BLAS)
785 #FindBLAS needs Fortran
786 enable_language(Fortran)
788 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
790 find_package(BLAS REQUIRED)
791 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
793 endif(GMX_EXTERNAL_BLAS)
794 if(GMX_EXTERNAL_LAPACK)
795 #FindLAPACK needs Fortran
796 enable_language(Fortran)
798 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
799 else(GMX_LAPACK_USER)
800 find_package(LAPACK REQUIRED)
801 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
802 endif(GMX_LAPACK_USER)
803 endif(GMX_EXTERNAL_LAPACK)
804 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
805 mark_as_advanced(GMX_EXTERNAL_LAPACK)
806 mark_as_advanced(GMX_EXTERNAL_BLAS)
808 # Math and thread libraries must often come after all others when linking...
810 list(APPEND GMX_EXTRA_LIBRARIES m)
814 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
815 "Path to swindirect.h")
816 include_directories(${COREWRAP_INCLUDE_DIR})
819 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
820 # these are set after everything else
821 if (NOT DEFINED GROMACS_C_FLAGS_SET)
822 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
824 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
825 "Flags used by the compiler during all build types" FORCE)
826 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
827 "Flags used by the compiler during all build types" FORCE)
828 set(CMAKE_EXE_LINKER_FLAGS
829 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
830 CACHE STRING "Linker flags" FORCE)
831 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
833 ########################################################################
834 # Specify install locations and which subdirectories to process #
835 ########################################################################
836 if ( DEFINED GMXLIB )
837 set(LIB_INSTALL_DIR "${CMAKE_INSTALL_PREFIX}/${GMXLIB}")
839 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
841 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
842 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
843 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
844 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
846 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
848 ##################################################################
849 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
850 ##################################################################
851 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
852 set(CMAKE_SKIP_BUILD_RPATH FALSE)
853 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
854 set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}")
855 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
858 add_subdirectory(share)
859 add_subdirectory(include)
860 add_subdirectory(man)
861 add_subdirectory(src)
862 add_subdirectory(scripts)
864 #######################
866 #######################
868 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
869 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
871 ###########################
872 ADD_CUSTOM_TARGET(uninstall
873 "${CMAKE_COMMAND}" -P
874 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
875 ###########################
878 ########################################################################
880 ########################################################################
883 mark_as_advanced(BUILD_TESTING)
886 add_subdirectory(tests)