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 MSVC
74 ########################################################################
75 SET(SHARED_LIBS_DEFAULT ON)
76 IF(CMAKE_GENERATOR MATCHES "Visual Studio")
78 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
79 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
80 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
81 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
83 SET(SHARED_LIBS_DEFAULT OFF)
84 ENDIF(CMAKE_GENERATOR MATCHES "Visual Studio")
86 set(GMX_EXTRA_LIBRARIES)
90 ######################################################################
92 # these need ot be done early (before further tests).
93 #####################################################################
95 include(CheckCCompilerFlag)
96 include(CheckCXXCompilerFlag)
101 ########################################################################
102 # User input options #
103 ########################################################################
104 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
105 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
106 option(GMX_THREADS "Build a parallel (thread-based) version of GROMACS (cannot be combined with MPI yet)" ON)
107 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
108 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
109 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
110 mark_as_advanced(GMX_POWERPC_INVSQRT)
111 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
112 mark_as_advanced(GMX_FAHCORE)
113 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
114 set(GMX_ACCELERATION "auto"
115 CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran")
117 set(GMX_FFT_LIBRARY "fftw3"
118 CACHE STRING "FFT library choices: fftw3,fftw2,mkl,fftpack[built-in]")
119 option(GMX_DISABLE_FFTW_MEASURE
120 "Do not optimize FFTW setups (not needed with SSE)" OFF)
121 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
122 set(GMX_QMMM_PROGRAM "none"
123 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
124 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
125 mark_as_advanced(GMX_BROKEN_CALLOC)
126 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
127 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
128 mark_as_advanced(GMX_MPI_IN_PLACE)
129 option(GMX_DLOPEN "Compile with dlopen, needed to read VMD supported file formats" ON)
130 mark_as_advanced(GMX_DLOPEN)
133 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
134 mark_as_advanced(GMX_IA32_ASM)
135 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
136 mark_as_advanced(GMX_X86_64_ASM)
138 option(USE_VERSION_H "Generate development version string/information" ON)
139 mark_as_advanced(USE_VERSION_H)
141 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
143 if(UNIX AND NOT APPLE)
144 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer \".a\" static archives (NOTE: this is enabled only for UNIX (excluding APPLE) platforms but it might not always work!" OFF)
145 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
148 ########################################################################
149 # Set up binary and library suffixing
150 ########################################################################
151 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
152 set(GMX_LIBS_SUFFIX ""
153 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
154 if (GMX_DEFAULT_SUFFIX)
155 set(GMX_BINARY_SUFFIX "")
156 set(GMX_LIBS_SUFFIX "")
158 set(GMX_BINARY_SUFFIX "_mpi")
159 set(GMX_LIBS_SUFFIX "_mpi")
162 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
163 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
166 set (GMX_BINARY_SUFFIX "-gpu")
167 set (GMX_LIBS_SUFFIX "_gpu")
169 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
170 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
171 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
172 else(GMX_DEFAULT_SUFFIX)
173 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
174 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
175 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
176 endif(GMX_DEFAULT_SUFFIX)
180 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
182 if(GMX_SOFTWARE_INVSQRT)
183 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
184 endif(GMX_SOFTWARE_INVSQRT)
185 if(GMX_POWERPC_INVSQRT)
186 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
187 endif(GMX_POWERPC_INVSQRT)
189 ########################################################################
190 #Process MPI settings
191 ########################################################################
192 include(CheckCSourceCompiles) # for gmxTestMPI_IN_PLACE
195 #message(FATAL_ERROR "Thread-based parallelization conflicts with MPI.")
196 set(GMX_THREADS OFF CACHE BOOL
197 "Thread-based parallelization conflicts with MPI." FORCE)
201 set(GROMACS_C_FLAGS ${GROMACS_FLAGS} ${MPI_COMPILE_FLAGS})
202 set(GROMACS_LINKER_FLAGS ${GROMACS_LINKER_FLAGS} ${MPI_LINK_FLAGS})
204 include_directories(${MPI_INCLUDE_PATH})
205 list(APPEND GMX_EXTRA_LIBRARIES ${MPI_LIBRARIES})
207 add_definitions( -DMPI ) #for FAHCORE
209 include(gmxTestMPI_IN_PLACE)
210 if (GMX_MPI_IN_PLACE)
211 gmx_test_mpi_in_place(MPI_IN_PLACE_EXISTS)
212 endif (GMX_MPI_IN_PLACE)
214 # test for unsuitable versions of OpenMPI
215 exec_program(${MPIEXEC}
217 OUTPUT_VARIABLE MPI_TYPE
218 RETURN_VALUE MPI_EXEC_RETURN)
219 if(MPI_EXEC_RETURN EQUAL 0)
220 if(MPI_TYPE MATCHES "Open MPI|OpenRTE")
221 string(REGEX MATCH "[0-9]+\\.[0-9]*\\.?[0-9]*" MPI_VERSION ${MPI_TYPE})
222 if(MPI_VERSION VERSION_LESS "1.4.1")
224 There are known problems with OpenMPI version < 1.4.1.
225 Please consider updating your OpenMPI.")
226 endif(MPI_VERSION VERSION_LESS "1.4.1")
228 else(MPI_TYPE MATCHES "Open MPI|OpenRTE")
229 # This is not OpenMPI, so give the old generic warning message
231 There are known problems with some MPI implementations:
232 MVAPICH2 version <= 1.4.1
233 Please consider updating your MPI if applicable.")
234 endif(MPI_TYPE MATCHES "Open MPI|OpenRTE")
236 endif(MPI_EXEC_RETURN EQUAL 0)
238 message(FATAL_ERROR "MPI support requested, but no MPI compiler found.")
240 include(gmxTestCatamount)
241 gmx_test_catamount(GMX_CRAY_XT3)
243 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_CRAY_XT3")
248 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_LIB_MPI")
252 #######################################################################
253 # Check for options incompatible with OpenMM build #
254 #######################################################################
256 cmake_minimum_required(VERSION 2.6.4)
257 # we'll use the built-in fft to avoid unnecessary dependencies
258 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
259 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
260 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
261 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
262 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
265 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
268 message(STATUS "Threads are not compatible with OpenMM build, disabled!")
269 set(GMX_THREADS OFF CACHE BOOL
270 "Threads are not compatible with OpenMM build, disabled!" FORCE)
272 if(GMX_SOFTWARE_INVSQRT)
273 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
274 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
275 endif(GMX_SOFTWARE_INVSQRT)
276 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
277 if(NOT GMX_ACCELERATION STREQUAL "NONE")
278 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
279 set(GMX_ACCELERATION "none" CACHE STRING
280 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
283 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
286 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
288 # mark as advanced the unused variables
289 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
290 GMX_QMMM_PROGRAM GMX_THREADS GMX_DOUBLE)
292 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
293 GMX_QMMM_PROGRAM GMX_THREADS GMX_DOUBLE)
297 ########################################################################
298 # Basic system tests (standard libraries, headers, functions, types) #
299 ########################################################################
300 include(CheckIncludeFiles)
301 check_include_files(string.h HAVE_STRING_H)
302 check_include_files(math.h HAVE_MATH_H)
303 check_include_files(limits.h HAVE_LIMITS_H)
304 check_include_files(memory.h HAVE_MEMORY_H)
305 check_include_files(unistd.h HAVE_UNISTD_H)
306 check_include_files(direct.h HAVE_DIRECT_H)
307 check_include_files(pwd.h HAVE_PWD_H)
308 check_include_files(stdint.h HAVE_STDINT_H)
309 check_include_files(stdlib.h HAVE_STDLIB_H)
310 check_include_files(pthread.h HAVE_PTHREAD_H)
311 check_include_files(dirent.h HAVE_DIRENT_H)
312 check_include_files(inttypes.h HAVE_INTTYPES_H)
313 check_include_files(regex.h HAVE_REGEX_H)
314 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
315 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
316 check_include_files(sys/time.h HAVE_SYS_TIME_H)
317 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
318 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
320 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
321 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
322 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
323 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
324 check_include_files(io.h HAVE_IO_H)
327 include(CheckFunctionExists)
328 check_function_exists(strcasecmp HAVE_STRCASECMP)
329 check_function_exists(strdup HAVE_STRDUP)
330 check_function_exists(vprintf HAVE_VPRINTF)
331 check_function_exists(memcmp HAVE_MEMCMP)
332 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
333 check_function_exists(memalign HAVE_MEMALIGN)
334 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
335 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
336 check_function_exists(isnan HAVE_ISNAN)
337 check_function_exists(_isnan HAVE__ISNAN)
338 check_function_exists(fsync HAVE_FSYNC)
339 check_function_exists(_fileno HAVE__FILENO)
340 check_function_exists(fileno HAVE_FILENO)
341 check_function_exists(_commit HAVE__COMMIT)
343 include(CheckLibraryExists)
344 check_library_exists(m sqrt "" HAVE_LIBM)
345 check_library_exists(m cbrt "" HAVE_CBRT)
348 include(CheckTypeSize)
350 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
351 check_type_size("int" SIZEOF_INT)
352 check_type_size("long int" SIZEOF_LONG_INT)
353 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
354 check_type_size("off_t" SIZEOF_OFF_T)
355 check_type_size("void *" SIZEOF_VOIDP)
357 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
359 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
360 set(GMX_64_BIT FALSE)
361 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
363 # Check for some basic types that we *need*, so set these to int if they are not present
364 check_type_size(uid_t uid_t)
371 check_type_size(gid_t gid_t)
378 check_type_size(size_t size_t)
385 check_type_size(off_t off_t)
392 include(TestBigEndian)
393 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
398 ########################################################################
399 # Find external packages #
400 ########################################################################
401 if(UNIX AND NOT APPLE)
402 if(GMX_PREFER_STATIC_LIBS)
403 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
404 if(BUILD_SHARED_LIBS)
405 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
406 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Enable shared libraries (can be problematic with MPI, Windows)" FORCE)
411 option(GMX_XML "Use libxml2 to parse xml files" ON)
413 find_package(LibXml2)
416 include_directories(${LIBXML2_INCLUDE_DIR})
417 set(PKG_XML libxml-2.0)
418 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
423 option(GMX_GSL "Add support for gsl" OFF)
428 include_directories(${GSL_INCLUDE_DIR})
434 option(GMX_X11 "Use X window system" OFF)
437 # X11 includes/libraries are only set in the ngmx subdirectory!
444 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREADS")
446 set(THREAD_MPI_LIB thread_mpi)
448 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
449 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
450 message(FATAL_ERROR "FFTW2 can't be used with threads. Try fftw3 or mkl.")
455 set(CUDA_BUILD_EMULATION OFF)
456 find_package(CUDA 3.1 REQUIRED)
457 add_definitions(-DGMX_OPENMM)
458 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
459 set(CUDA_VERBOSE_BUILD ON)
465 find_library(ACCELERATE_FRAMEWORK Accelerate)
466 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
473 # only bother with finding git and using version.h if the source is a git repo
474 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
476 # We need at least git v1.5.1 be able to parse git's date output. If not
477 # fund or the version is too small, we can't generate version information.
478 find_package(Git 1.5.1)
479 # this should at some point become VERSION_LESS
480 if(NOT Git_FOUND OR Git_VERSION STRLESS "1.5.1")
481 message("No compatible git version found, won't be able to generate proper development version information.")
482 set(USE_VERSION_H OFF)
486 set(USE_VERSION_H OFF)
490 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS})
491 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
496 ########################################################################
497 # Generate development version info for cache
498 ########################################################################
499 # set(GEN_VERSION_INFO_INTERNAL "ON")
500 # include(gmxGenerateVersionString)
502 ########################################################################
503 # Our own GROMACS tests
504 ########################################################################
506 add_definitions( -DHAVE_CONFIG_H )
507 include_directories(${CMAKE_BINARY_DIR}/src)
508 include_directories(${CMAKE_SOURCE_DIR}/include)
510 include(gmxCheckBuildUserTime)
511 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
513 include(gmxTestFloatFormat)
514 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
515 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
516 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
518 include(gmxTestLargeFiles)
519 gmx_test_large_files(GMX_LARGEFILES)
520 check_function_exists(fseeko HAVE_FSEEKO)
522 include(gmxTestSignal)
523 gmx_test_retsigtype(RETSIGTYPE)
524 gmx_test_sigusr1(HAVE_SIGUSR1)
526 include(gmxTestInline)
527 gmx_test_inline(INLINE_KEYWORD)
529 include(gmxTestRestrict)
530 gmx_test_inline(RESTRICT_KEYWORD)
532 include(gmxTestPipes)
533 gmx_test_pipes(HAVE_PIPES)
535 include(gmxTestIsfinite)
536 gmx_test_isfinite(HAVE_ISFINITE)
537 gmx_test__isfinite(HAVE__ISFINITE)
538 gmx_test__finite(HAVE__FINITE)
540 include(gmxTestInlineASM)
541 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
542 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
544 # turn on SSE if supported with reasonable defaults.
545 if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
546 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)" OR CYGWIN)
548 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
550 # Determine the assembler/compiler to use
552 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
554 endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
557 gmx_test_xdr(GMX_SYSTEM_XDR)
558 if(NOT GMX_SYSTEM_XDR)
559 set(GMX_INTERNAL_XDR 1)
560 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
561 endif(NOT GMX_SYSTEM_XDR)
563 # Process nonbonded accelerated kernels settings
564 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
565 if(${GMX_ACCELERATION} STREQUAL "NONE")
567 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
570 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
572 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
575 if(CMAKE_GENERATOR MATCHES "Visual Studio")
576 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
578 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
580 mark_as_advanced(GMX_ASM_USEASM-NASM)
583 # for 32-bit compiles, we might need to turn on sse
584 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
586 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
588 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
590 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
592 endif (NOT GMX_64_BIT)
600 elseif(GMX_X86_64_ASM)
602 set(GMX_X86_64_SSE2 1)
604 set(GMX_X86_64_SSE 1)
608 # if(HAVE_PMMINTRIN_H)
610 # endif(HAVE_PMMINTRIN_H)
611 # if(HAVE_SMMINTRIN_H)
613 # endif(HAVE_SMMINTRIN_H)
615 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
617 #these are switch on by default sometimes
619 set(GMX_GMX_X86_64_ASM 0)
620 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
621 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
622 message(STATUS "Configuring for BlueGene")
624 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
625 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
626 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
627 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
628 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
629 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
630 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
631 set(GMX_THREADS OFF CACHE BOOL "Threads not compatible with BlueGene, disabled!" FORCE)
632 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
633 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
635 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
636 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
637 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
639 set(DISABLE_WATERWATER_NLIST 1)
640 set(DISABLE_WATER_NLIST 1)
641 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
642 check_include_files(altivec.h HAVE_ALTIVEC_H)
644 set(GMX_PPC_ALTIVEC 1)
645 endif(HAVE_ALTIVEC_H)
646 else(${GMX_ACCELERATION} STREQUAL "NONE")
647 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of auto, none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
648 endif(${GMX_ACCELERATION} STREQUAL "NONE")
650 if(GMX_FORTRAN OR GMX_POWER6)
652 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).")
654 enable_language(Fortran)
655 include(FortranCInterface)
656 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
657 if(extra_under_score)
659 endif(extra_under_score)
661 set(prefix "${prefix} ##")
664 set(suffix "## ${suffix}")
666 set(extrasuffix "${suffix}${extrasuffix}")
670 # Don't know if this is needed, but it can't hurt
671 set(extrasuffix "## ${extrasuffix}")
676 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
677 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
679 set(F77_FUNCDEF "${prefix} name ${suffix}")
680 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
682 else(GMX_FORTRAN OR GMX_POWER6)
683 set(F77_FUNCDEF "name ## _")
684 set(F77_FUNCDEF_ "name ## _")
685 endif(GMX_FORTRAN OR GMX_POWER6)
687 # Process QM/MM Settings
688 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
689 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
690 set(GMX_QMMM_GAUSSIAN 1)
691 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
692 set(GMX_QMMM_MOPAC 1)
693 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
694 set(GMX_QMMM_GAMESS 1)
695 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
697 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
699 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
700 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
701 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
703 # Process FFT library settings - if not OpenMM build
704 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
707 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
708 # MESSAGE(STATUS "Using external FFT library - fftw3")
710 find_package(FFTW3 REQUIRED)
711 include_directories(${FFTW3_INCLUDE_DIR})
712 set(FFT_LIBRARIES ${FFTW3_LIBRARIES})
715 find_package(FFTW3F REQUIRED)
716 include_directories(${FFTW3F_INCLUDE_DIR})
717 set(FFT_LIBRARIES ${FFTW3F_LIBRARIES})
718 set(PKG_FFT "fftw3f")
721 if(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
722 MESSAGE(FATAL_ERROR "Cannot find fftw3 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
723 endif(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
727 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
728 # MESSAGE(STATUS "Using external FFT library - fftw2")
730 find_package(FFTW2 REQUIRED)
732 find_package(FFTW2F REQUIRED)
736 MESSAGE(FATAL_ERROR "Cannot find fftw2 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
737 endif(NOT FFTW2_FOUND)
738 include_directories(${FFTW2_INCLUDE_DIR})
739 set(FFT_LIBRARIES ${FFTW2_LIBRARIES})
740 set(PKG_FFT_LIBS ${FFTW2_LIBRARIES})
742 if("${FFTW2_LIBRARIES}" MATCHES "dfftw")
743 set(FFTW2_NAME_DFFTW 1)
744 elseif("${FFTW2_LIBRARIES}" MATCHES "sfftw")
745 set(FFTW2_NAME_SFFTW 1)
746 else("${FFTW2_LIBRARIES}" MATCHES "dfftw")
747 set(FFTW2_NAME_FFTW 1)
748 endif("${FFTW2_LIBRARIES}" MATCHES "dfftw")
751 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
752 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
753 find_package(MKL REQUIRED)
754 include_directories(${MKL_INCLUDE_DIR})
755 set(FFT_LIBRARIES ${MKL_LIBRARIES})
756 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
761 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
762 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
763 # set(GMX_FFT_ACML 1)
764 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
765 MESSAGE(STATUS "Using internal FFT library - fftpack")
766 set(GMX_FFT_FFTPACK 1)
767 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
768 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, fftw2, mkl, acml, fftpack")
769 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
771 # MKL has BLAS/LAPACK routines
772 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
773 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
774 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
775 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
776 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in")
777 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
778 if(GMX_EXTERNAL_BLAS)
779 #FindBLAS needs Fortran
780 enable_language(Fortran)
782 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
784 find_package(BLAS REQUIRED)
785 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
787 endif(GMX_EXTERNAL_BLAS)
788 if(GMX_EXTERNAL_LAPACK)
789 #FindLAPACK needs Fortran
790 enable_language(Fortran)
792 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
793 else(GMX_LAPACK_USER)
794 find_package(LAPACK REQUIRED)
795 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
796 endif(GMX_LAPACK_USER)
797 endif(GMX_EXTERNAL_LAPACK)
798 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
799 mark_as_advanced(GMX_EXTERNAL_LAPACK)
800 mark_as_advanced(GMX_EXTERNAL_BLAS)
802 # Math and thread libraries must often come after all others when linking...
804 list(APPEND GMX_EXTRA_LIBRARIES m)
808 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
809 "Path to swindirect.h")
810 include_directories(${COREWRAP_INCLUDE_DIR})
813 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
814 # these are set after everything else
815 if (NOT DEFINED GROMACS_C_FLAGS_SET)
816 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
818 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
819 "Flags used by the compiler during all build types" FORCE)
820 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
821 "Flags used by the compiler during all build types" FORCE)
822 set(CMAKE_EXE_LINKER_FLAGS
823 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
824 CACHE STRING "Linker flags" FORCE)
825 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
827 ########################################################################
828 # Specify install locations and which subdirectories to process #
829 ########################################################################
830 if ( DEFINED GMXLIB )
831 set(LIB_INSTALL_DIR "${CMAKE_INSTALL_PREFIX}/${GMXLIB}")
833 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
835 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
836 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
837 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
838 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
840 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
842 ##################################################################
843 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
844 ##################################################################
845 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
846 set(CMAKE_SKIP_BUILD_RPATH FALSE)
847 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
848 set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}")
849 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
852 add_subdirectory(share)
853 add_subdirectory(include)
854 add_subdirectory(man)
855 add_subdirectory(src)
856 add_subdirectory(scripts)
858 #######################
860 #######################
862 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
863 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
865 ###########################
866 ADD_CUSTOM_TARGET(uninstall
867 "${CMAKE_COMMAND}" -P
868 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
869 ###########################
872 ########################################################################
874 ########################################################################
877 mark_as_advanced(BUILD_TESTING)
880 add_subdirectory(tests)