1 cmake_minimum_required(VERSION 2.8)
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 "4.6-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 "6")
26 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
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")
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)
82 ENDIF(CMAKE_GENERATOR MATCHES "Visual Studio")
84 set(GMX_EXTRA_LIBRARIES)
88 ######################################################################
90 # these need ot be done early (before further tests).
91 #####################################################################
93 include(CheckCCompilerFlag)
94 include(CheckCXXCompilerFlag)
99 ########################################################################
100 # User input options #
101 ########################################################################
102 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
103 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
104 option(GMX_THREADS "Build a parallel (thread-based) version of GROMACS (cannot be combined with MPI yet)" ON)
105 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
106 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
107 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
108 mark_as_advanced(GMX_POWERPC_INVSQRT)
109 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
110 mark_as_advanced(GMX_FAHCORE)
111 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
112 set(GMX_ACCELERATION "auto"
113 CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran")
115 set(GMX_FFT_LIBRARY "fftw3"
116 CACHE STRING "FFT library choices: fftw3,fftw2,mkl,fftpack[built-in]")
117 option(GMX_DISABLE_FFTW_MEASURE
118 "Do not optimize FFTW setups (not needed with SSE)" OFF)
119 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
120 set(GMX_QMMM_PROGRAM "none"
121 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
122 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
123 mark_as_advanced(GMX_BROKEN_CALLOC)
124 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
125 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
126 mark_as_advanced(GMX_MPI_IN_PLACE)
127 option(GMX_DLOPEN "Compile with dlopen, needed to read VMD supported file formats" ON)
128 mark_as_advanced(GMX_DLOPEN)
131 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
132 mark_as_advanced(GMX_IA32_ASM)
133 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
134 mark_as_advanced(GMX_X86_64_ASM)
136 option(USE_VERSION_H "Generate development version string/information" ON)
137 mark_as_advanced(USE_VERSION_H)
139 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
141 if(UNIX AND NOT APPLE)
142 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer \".a\" static archives (NOTE: this is enabled only for UNIX (excluding APPLE) platforms but it might not always work!" OFF)
143 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
146 ########################################################################
147 # Set up binary and library suffixing
148 ########################################################################
149 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
150 set(GMX_LIBS_SUFFIX ""
151 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
152 if (GMX_DEFAULT_SUFFIX)
153 set(GMX_BINARY_SUFFIX "")
154 set(GMX_LIBS_SUFFIX "")
156 set(GMX_BINARY_SUFFIX "_mpi")
157 set(GMX_LIBS_SUFFIX "_mpi")
160 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
161 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
164 set (GMX_BINARY_SUFFIX "-gpu")
165 set (GMX_LIBS_SUFFIX "_gpu")
167 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
168 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
169 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
170 else(GMX_DEFAULT_SUFFIX)
171 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
172 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
173 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
174 endif(GMX_DEFAULT_SUFFIX)
178 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
180 if(GMX_SOFTWARE_INVSQRT)
181 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
182 endif(GMX_SOFTWARE_INVSQRT)
183 if(GMX_POWERPC_INVSQRT)
184 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
185 endif(GMX_POWERPC_INVSQRT)
187 ########################################################################
188 #Process MPI settings
189 ########################################################################
190 include(CheckCSourceCompiles) # for gmxTestMPI_IN_PLACE
193 There are known problems with some MPI implementations:
194 OpenMPI version < 1.4.1
195 MVAPICH2 version <= 1.4.1 *")
197 #message(FATAL_ERROR "Thread-based parallelization conflicts with MPI.")
198 set(GMX_THREADS OFF CACHE BOOL
199 "Thread-based parallelization conflicts with MPI." FORCE)
202 # Work-around for Cray MPI
203 TRY_COMPILE(MPI_FOUND ${CMAKE_BINARY_DIR}
204 "${CMAKE_SOURCE_DIR}/cmake/TestMPI.c"
205 COMPILE_DEFINITIONS )
207 # search for normal MPI installations
212 set(GROMACS_C_FLAGS ${GROMACS_FLAGS} ${MPI_COMPILE_FLAGS})
213 set(GROMACS_LINKER_FLAGS ${GROMACS_LINKER_FLAGS} ${MPI_LINK_FLAGS})
215 include_directories(${MPI_INCLUDE_PATH})
216 list(APPEND GMX_EXTRA_LIBRARIES ${MPI_LIBRARIES})
217 add_definitions( -DMPI ) #for FAHCORE
218 include(gmxTestMPI_IN_PLACE)
219 if (GMX_MPI_IN_PLACE)
220 gmx_test_mpi_in_place(MPI_IN_PLACE_EXISTS)
221 endif (GMX_MPI_IN_PLACE)
223 message(FATAL_ERROR "MPI support requested, but no MPI compiler found.")
225 include(gmxTestCatamount)
226 gmx_test_catamount(GMX_CRAY_XT3)
228 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_CRAY_XT3")
233 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_LIB_MPI")
237 #######################################################################
238 # Check for options incompatible with OpenMM build #
239 #######################################################################
241 cmake_minimum_required(VERSION 2.6.4)
242 # we'll use the built-in fft to avoid unnecessary dependencies
243 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
244 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
245 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
246 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
247 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
250 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
253 message(STATUS "Threads are not compatible with OpenMM build, disabled!")
254 set(GMX_THREADS OFF CACHE BOOL
255 "Threads are not compatible with OpenMM build, disabled!" FORCE)
257 if(GMX_SOFTWARE_INVSQRT)
258 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
259 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
260 endif(GMX_SOFTWARE_INVSQRT)
261 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
262 if(NOT GMX_ACCELERATION STREQUAL "NONE")
263 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
264 set(GMX_ACCELERATION "none" CACHE STRING
265 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
268 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
271 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
273 # mark as advanced the unused variables
274 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
275 GMX_QMMM_PROGRAM GMX_THREADS GMX_DOUBLE)
277 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
278 GMX_QMMM_PROGRAM GMX_THREADS GMX_DOUBLE)
282 ########################################################################
283 # Basic system tests (standard libraries, headers, functions, types) #
284 ########################################################################
285 include(CheckIncludeFiles)
286 check_include_files(string.h HAVE_STRING_H)
287 check_include_files(math.h HAVE_MATH_H)
288 check_include_files(limits.h HAVE_LIMITS_H)
289 check_include_files(memory.h HAVE_MEMORY_H)
290 check_include_files(unistd.h HAVE_UNISTD_H)
291 check_include_files(direct.h HAVE_DIRECT_H)
292 check_include_files(pwd.h HAVE_PWD_H)
293 check_include_files(stdint.h HAVE_STDINT_H)
294 check_include_files(stdlib.h HAVE_STDLIB_H)
295 check_include_files(pthread.h HAVE_PTHREAD_H)
296 check_include_files(dirent.h HAVE_DIRENT_H)
297 check_include_files(inttypes.h HAVE_INTTYPES_H)
298 check_include_files(regex.h HAVE_REGEX_H)
299 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
300 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
301 check_include_files(sys/time.h HAVE_SYS_TIME_H)
302 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
303 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
305 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
306 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
307 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
308 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
309 check_include_files(io.h HAVE_IO_H)
312 include(CheckFunctionExists)
313 check_function_exists(strcasecmp HAVE_STRCASECMP)
314 check_function_exists(strdup HAVE_STRDUP)
315 check_function_exists(vprintf HAVE_VPRINTF)
316 check_function_exists(memcmp HAVE_MEMCMP)
317 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
318 check_function_exists(memalign HAVE_MEMALIGN)
319 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
320 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
321 check_function_exists(isnan HAVE_ISNAN)
322 check_function_exists(_isnan HAVE__ISNAN)
323 check_function_exists(isfinite HAVE_ISFINITE)
324 check_function_exists(_isfinite HAVE__ISFINITE)
325 check_function_exists(fsync HAVE_FSYNC)
326 check_function_exists(_fileno HAVE__FILENO)
327 check_function_exists(fileno HAVE_FILENO)
328 check_function_exists(_commit HAVE__COMMIT)
330 include(CheckLibraryExists)
331 check_library_exists(m sqrt "" HAVE_LIBM)
332 check_library_exists(m cbrt "" HAVE_CBRT)
335 include(CheckTypeSize)
337 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
338 check_type_size("int" SIZEOF_INT)
339 check_type_size("long int" SIZEOF_LONG_INT)
340 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
341 check_type_size("off_t" SIZEOF_OFF_T)
342 check_type_size("void *" SIZEOF_VOIDP)
344 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
346 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
347 set(GMX_64_BIT FALSE)
348 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
350 # Check for some basic types that we *need*, so set these to int if they are not present
351 check_type_size(uid_t uid_t)
358 check_type_size(gid_t gid_t)
365 check_type_size(size_t size_t)
372 check_type_size(off_t off_t)
379 include(TestBigEndian)
380 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
385 ########################################################################
386 # Find external packages #
387 ########################################################################
388 if(UNIX AND NOT APPLE)
389 if(GMX_PREFER_STATIC_LIBS)
390 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
391 if(BUILD_SHARED_LIBS)
392 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
393 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Enable shared libraries (can be problematic with MPI, Windows)" FORCE)
398 option(GMX_XML "Use libxml2 to parse xml files" ON)
400 find_package(LibXml2)
403 include_directories(${LIBXML2_INCLUDE_DIR})
404 set(PKG_XML libxml-2.0)
405 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
410 option(GMX_GSL "Add support for gsl" OFF)
415 include_directories(${GSL_INCLUDE_DIR})
421 option(GMX_X11 "Use X window system" OFF)
424 # X11 includes/libraries are only set in the ngmx subdirectory!
431 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREADS")
433 set(THREAD_MPI_LIB thread_mpi)
435 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
436 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
437 message(FATAL_ERROR "FFTW2 can't be used with threads. Try fftw3 or mkl.")
442 set(CUDA_BUILD_EMULATION OFF)
443 find_package(CUDA 3.1 REQUIRED)
444 add_definitions(-DGMX_OPENMM)
445 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
446 set(CUDA_VERBOSE_BUILD ON)
452 find_library(ACCELERATE_FRAMEWORK Accelerate)
453 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
460 # only bother with finding git and using version.h if the source is a git repo
461 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
463 # We need at least git v1.5.1 be able to parse git's date output. If not
464 # found or the version is too small, we can't generate version information.
467 # Find out the git version
468 if(GIT_FOUND AND NOT GIT_VERSION)
469 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
470 OUTPUT_VARIABLE _exec_out
471 OUTPUT_STRIP_TRAILING_WHITESPACE)
472 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
473 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
474 mark_as_advanced(GIT_VERSION)
477 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.1")
478 message("No compatible git version found, won't be able to generate proper development version information.")
479 set(USE_VERSION_H OFF)
483 set(USE_VERSION_H OFF)
487 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS})
488 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
493 ########################################################################
494 # Generate development version info for cache
495 ########################################################################
496 # set(GEN_VERSION_INFO_INTERNAL "ON")
497 # include(gmxGenerateVersionString)
499 ########################################################################
500 # Our own GROMACS tests
501 ########################################################################
503 add_definitions( -DHAVE_CONFIG_H )
504 include_directories(${CMAKE_BINARY_DIR}/src)
505 include_directories(${CMAKE_SOURCE_DIR}/include)
507 include(gmxCheckBuildUserTime)
508 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
510 include(gmxTestFloatFormat)
511 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
512 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
513 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
515 include(gmxTestLargeFiles)
516 gmx_test_large_files(GMX_LARGEFILES)
517 check_function_exists(fseeko HAVE_FSEEKO)
519 include(gmxTestSignal)
520 gmx_test_retsigtype(RETSIGTYPE)
521 gmx_test_sigusr1(HAVE_SIGUSR1)
523 include(gmxTestInline)
524 gmx_test_inline(INLINE_KEYWORD)
526 include(gmxTestRestrict)
527 gmx_test_inline(RESTRICT_KEYWORD)
529 include(gmxTestPipes)
530 gmx_test_pipes(HAVE_PIPES)
532 include(gmxTestInlineASM)
533 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
534 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
536 # turn on SSE if supported with reasonable defaults.
537 if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
538 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)")
540 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
543 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
545 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
548 # Determine the assembler/compiler to use
550 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
552 endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
555 gmx_test_xdr(GMX_SYSTEM_XDR)
556 if(NOT GMX_SYSTEM_XDR)
557 set(GMX_INTERNAL_XDR 1)
558 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
559 endif(NOT GMX_SYSTEM_XDR)
561 # Process nonbonded accelerated kernels settings
562 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
563 if(${GMX_ACCELERATION} STREQUAL "NONE")
565 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
567 if(CMAKE_GENERATOR MATCHES "Visual Studio")
568 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
570 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
572 mark_as_advanced(GMX_ASM_USEASM-NASM)
575 # for 32-bit compiles, we might need to turn on sse
576 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
578 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
580 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
582 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
584 endif (NOT GMX_64_BIT)
592 elseif(GMX_X86_64_ASM)
594 set(GMX_X86_64_SSE2 1)
596 set(GMX_X86_64_SSE 1)
600 # if(HAVE_PMMINTRIN_H)
602 # endif(HAVE_PMMINTRIN_H)
603 # if(HAVE_SMMINTRIN_H)
605 # endif(HAVE_SMMINTRIN_H)
607 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
609 #these are switch on by default sometimes
611 set(GMX_GMX_X86_64_ASM 0)
612 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
613 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
614 message(STATUS "Configuring for BlueGene")
616 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
617 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
618 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
619 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
620 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
621 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
622 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
623 set(GMX_THREADS OFF CACHE BOOL "Threads not compatible with BlueGene, disabled!" FORCE)
624 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
625 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use MASSV for BLAS on BlueGene" FORCE)
626 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use MASSV for LAPACK on BlueGene" FORCE)
627 list(APPEND GMX_EXTRA_LIBRARIES massv)
628 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
630 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
631 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
632 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
634 set(DISABLE_WATERWATER_NLIST 1)
635 set(DISABLE_WATER_NLIST 1)
636 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
637 check_include_files(altivec.h HAVE_ALTIVEC_H)
639 set(GMX_PPC_ALTIVEC 1)
640 endif(HAVE_ALTIVEC_H)
641 else(${GMX_ACCELERATION} STREQUAL "NONE")
642 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of auto, none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
643 endif(${GMX_ACCELERATION} STREQUAL "NONE")
645 if(GMX_FORTRAN OR GMX_POWER6)
647 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).")
649 enable_language(Fortran)
650 include(FortranCInterface)
651 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
652 if(extra_under_score)
654 endif(extra_under_score)
656 set(prefix "${prefix} ##")
659 set(suffix "## ${suffix}")
661 set(extrasuffix "${suffix}${extrasuffix}")
665 # Don't know if this is needed, but it can't hurt
666 set(extrasuffix "## ${extrasuffix}")
671 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
672 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
674 set(F77_FUNCDEF "${prefix} name ${suffix}")
675 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
677 else(GMX_FORTRAN OR GMX_POWER6)
678 set(F77_FUNCDEF "name ## _")
679 set(F77_FUNCDEF_ "name ## _")
680 endif(GMX_FORTRAN OR GMX_POWER6)
682 # Process QM/MM Settings
683 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
684 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
685 set(GMX_QMMM_GAUSSIAN 1)
686 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
687 set(GMX_QMMM_MOPAC 1)
688 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
689 set(GMX_QMMM_GAMESS 1)
690 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
692 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
694 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
695 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
696 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
698 # Process FFT library settings - if not OpenMM build
699 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
702 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
703 # MESSAGE(STATUS "Using external FFT library - fftw3")
705 find_package(FFTW3 REQUIRED)
706 include_directories(${FFTW3_INCLUDE_DIR})
707 set(FFT_LIBRARIES ${FFTW3_LIBRARIES})
710 find_package(FFTW3F REQUIRED)
711 include_directories(${FFTW3F_INCLUDE_DIR})
712 set(FFT_LIBRARIES ${FFTW3F_LIBRARIES})
713 set(PKG_FFT "fftw3f")
716 if(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
717 MESSAGE(FATAL_ERROR "Cannot find fftw3 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
718 endif(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
722 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
723 # MESSAGE(STATUS "Using external FFT library - fftw2")
725 find_package(FFTW2 REQUIRED)
727 find_package(FFTW2F REQUIRED)
731 MESSAGE(FATAL_ERROR "Cannot find fftw2 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
732 endif(NOT FFTW2_FOUND)
733 include_directories(${FFTW2_INCLUDE_DIR})
734 set(FFT_LIBRARIES ${FFTW2_LIBRARIES})
735 set(PKG_FFT_LIBS ${FFTW2_LIBRARIES})
737 if("${FFTW2_LIBRARIES}" MATCHES "dfftw")
738 set(FFTW2_NAME_DFFTW 1)
739 elseif("${FFTW2_LIBRARIES}" MATCHES "sfftw")
740 set(FFTW2_NAME_SFFTW 1)
741 else("${FFTW2_LIBRARIES}" MATCHES "dfftw")
742 set(FFTW2_NAME_FFTW 1)
743 endif("${FFTW2_LIBRARIES}" MATCHES "dfftw")
746 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
747 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
748 find_package(MKL REQUIRED)
749 include_directories(${MKL_INCLUDE_DIR})
750 set(FFT_LIBRARIES ${MKL_LIBRARIES})
751 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
756 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
757 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
758 # set(GMX_FFT_ACML 1)
759 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
760 MESSAGE(STATUS "Using internal FFT library - fftpack")
761 set(GMX_FFT_FFTPACK 1)
762 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
763 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, fftw2, mkl, acml, fftpack")
764 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
766 # MKL has BLAS/LAPACK routines
767 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
768 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
769 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
770 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
771 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in")
772 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
773 if(GMX_EXTERNAL_BLAS)
774 #FindBLAS needs Fortran
775 enable_language(Fortran)
777 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
779 find_package(BLAS REQUIRED)
780 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
782 endif(GMX_EXTERNAL_BLAS)
783 if(GMX_EXTERNAL_LAPACK)
784 #FindLAPACK needs Fortran
785 enable_language(Fortran)
787 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
788 else(GMX_LAPACK_USER)
789 find_package(LAPACK REQUIRED)
790 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
791 endif(GMX_LAPACK_USER)
792 endif(GMX_EXTERNAL_LAPACK)
793 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
794 mark_as_advanced(GMX_EXTERNAL_LAPACK)
795 mark_as_advanced(GMX_EXTERNAL_BLAS)
797 # Math and thread libraries must often come after all others when linking...
799 list(APPEND GMX_EXTRA_LIBRARIES m)
803 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
804 "Path to swindirect.h")
805 include_directories(${COREWRAP_INCLUDE_DIR})
808 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
809 # these are set after everything else
810 if (NOT DEFINED GROMACS_C_FLAGS_SET)
811 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
813 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
814 "Flags used by the compiler during all build types" FORCE)
815 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
816 "Flags used by the compiler during all build types" FORCE)
817 set(CMAKE_EXE_LINKER_FLAGS
818 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
819 CACHE STRING "Linker flags" FORCE)
820 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
822 ########################################################################
823 # Specify install locations and which subdirectories to process #
824 ########################################################################
825 if ( DEFINED GMXLIB )
826 set(LIB_INSTALL_DIR "${CMAKE_INSTALL_PREFIX}/${GMXLIB}")
828 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
830 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
831 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
832 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
833 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
835 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
837 ##################################################################
838 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
839 ##################################################################
840 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
841 set(CMAKE_SKIP_BUILD_RPATH FALSE)
842 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
843 set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}")
844 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
847 add_subdirectory(share)
848 add_subdirectory(include)
849 add_subdirectory(man)
850 add_subdirectory(src)
851 add_subdirectory(scripts)
853 #######################
855 #######################
857 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
858 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
860 ###########################
861 ADD_CUSTOM_TARGET(uninstall
862 "${CMAKE_COMMAND}" -P
863 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
864 ###########################
867 ########################################################################
869 ########################################################################
872 mark_as_advanced(BUILD_TESTING)
875 add_test(TestBuildAll make)
876 add_subdirectory(tests)