1 cmake_minimum_required(VERSION 2.8)
2 # Keep CMake suitably quiet on Cygwin
3 set(CMAKE_LEGACY_CYGWIN_WIN32 0) # Remove when CMake >= 2.8.4 is required
7 mark_as_advanced(DART_ROOT)
9 # PROJECT_VERSION should have the following structure:
10 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
12 # The "-dev" suffix is important to keep because it makes possible to distinguish
13 # between a build from official release and a build from git release branch on a
14 # machine with no git.
16 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
17 set(PROJECT_VERSION "4.6-dev")
18 set(CUSTOM_VERSION_STRING ""
19 CACHE STRING "Custom version string (if empty, use hard-coded default)")
20 mark_as_advanced(CUSTOM_VERSION_STRING)
21 if (CUSTOM_VERSION_STRING)
22 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
23 endif (CUSTOM_VERSION_STRING)
25 # It is a bit irritating, but this has to be set separately for now!
26 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
27 SET(CPACK_PACKAGE_VERSION_MINOR "6")
28 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
31 # Cmake modules/macros are in a subdirectory to keep this file cleaner
32 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
34 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
35 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
38 if(NOT CMAKE_BUILD_TYPE)
39 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
40 endif(NOT CMAKE_BUILD_TYPE)
44 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
45 set(CPACK_PACKAGE_VENDOR "gromacs.org")
46 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
47 set(CPACK_SET_DESTDIR "ON")
48 set(CPACK_INCLUDE_TOPLEVEL_DIRECTORY 0)
49 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
50 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
51 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt")
52 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
54 #must come after all cpack settings!
57 ########################################################################
58 # Check and warn if cache generated on a different host is being reused
59 ########################################################################
61 execute_process(COMMAND hostname
62 OUTPUT_VARIABLE TMP_HOSTNAME
63 OUTPUT_STRIP_TRAILING_WHITESPACE)
64 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
66 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
67 is being reused! This could lead to inconsitencies; therefore, it is
68 recommended to regenerate the cache!")
70 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
71 "Hostname of the machine where the cache was generated.")
74 ########################################################################
75 # Fix stupid flags on Windows
76 ########################################################################
77 SET(SHARED_LIBS_DEFAULT ON)
78 IF( WIN32 AND NOT CYGWIN)
79 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
80 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
81 SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows
83 IF (GMX_PREFER_STATIC_LIBS)
84 #Only setting Debug and Release flags. Others configurations current not used.
85 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
86 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
87 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
88 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
89 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
90 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
91 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
92 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
95 #Workaround for cmake bug 13174. Replace deprecated options.
96 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
97 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
98 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
100 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
101 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
102 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
103 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
105 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
106 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
110 ########################################################################
111 # User input options #
112 ########################################################################
113 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
114 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
115 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
116 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
117 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
118 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
119 mark_as_advanced(GMX_POWERPC_INVSQRT)
120 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
121 mark_as_advanced(GMX_FAHCORE)
122 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
123 set(GMX_ACCELERATION "auto"
124 CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran")
126 set(GMX_FFT_LIBRARY "fftw3"
127 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
128 option(GMX_DISABLE_FFTW_MEASURE
129 "Do not optimize FFTW setups (not needed with SSE)" OFF)
130 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
131 set(GMX_QMMM_PROGRAM "none"
132 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
133 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
134 mark_as_advanced(GMX_BROKEN_CALLOC)
135 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
136 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
137 mark_as_advanced(GMX_MPI_IN_PLACE)
138 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
139 mark_as_advanced(GMX_LOAD_PLUGINS)
142 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
143 mark_as_advanced(GMX_IA32_ASM)
144 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
145 mark_as_advanced(GMX_X86_64_ASM)
147 option(GMX_OPENMP "Enable OpenMP-based mutithreading. " ON)
149 option(USE_VERSION_H "Generate development version string/information" ON)
150 mark_as_advanced(USE_VERSION_H)
152 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)
154 if(UNIX AND NOT APPLE)
155 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)
156 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
160 ######################################################################
162 # these need ot be done early (before further tests).
163 #####################################################################
165 # cmake/Check{C,CXX}CompilerFlag.cmake are lifted from CMake git next
166 # branch (proposed for v2.8.9) to be able to detect invalid options
167 # with the Intel Compilers.
168 # Remove these files from the source tree when a CMake version that
169 # includes the features in question becomes required.
170 include(CheckCCompilerFlag)
171 include(CheckCXXCompilerFlag)
177 ########################################################################
178 # Set up binary and library suffixing
179 ########################################################################
180 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
181 set(GMX_LIBS_SUFFIX ""
182 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
183 if (GMX_DEFAULT_SUFFIX)
184 set(GMX_BINARY_SUFFIX "")
185 set(GMX_LIBS_SUFFIX "")
187 set(GMX_BINARY_SUFFIX "_mpi")
188 set(GMX_LIBS_SUFFIX "_mpi")
191 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
192 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
195 set (GMX_BINARY_SUFFIX "-gpu")
196 set (GMX_LIBS_SUFFIX "_gpu")
198 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
199 if (NOT SUFFIX_QUIETLY)
200 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
201 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
202 endif (NOT SUFFIX_QUIETLY)
203 else(GMX_DEFAULT_SUFFIX)
204 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
205 if (NOT SUFFIX_QUIETLY)
206 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
207 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
208 endif (NOT SUFFIX_QUIETLY)
209 endif(GMX_DEFAULT_SUFFIX)
210 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
214 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
216 if(GMX_SOFTWARE_INVSQRT)
217 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
218 endif(GMX_SOFTWARE_INVSQRT)
219 if(GMX_POWERPC_INVSQRT)
220 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
221 endif(GMX_POWERPC_INVSQRT)
223 ########################################################################
224 #Process MPI settings
225 ########################################################################
226 include(gmxManageMPI)
228 #######################################################################
229 # Check for options incompatible with OpenMM build #
230 #######################################################################
232 # we'll use the built-in fft to avoid unnecessary dependencies
233 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
234 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
235 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
236 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
237 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
240 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
243 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
244 set(GMX_THREAD_MPI OFF CACHE BOOL
245 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
246 endif(GMX_THREAD_MPI)
248 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
249 set(GMX_OPENMP OFF CACHE BOOL
250 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
252 if(GMX_SOFTWARE_INVSQRT)
253 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
254 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
255 endif(GMX_SOFTWARE_INVSQRT)
256 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
257 if(NOT GMX_ACCELERATION STREQUAL "NONE")
258 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
259 set(GMX_ACCELERATION "none" CACHE STRING
260 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
263 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
266 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
268 # mark as advanced the unused variables
269 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
270 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
272 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
273 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
277 ########################################################################
278 # Basic system tests (standard libraries, headers, functions, types) #
279 ########################################################################
280 include(CheckIncludeFiles)
281 check_include_files(string.h HAVE_STRING_H)
282 check_include_files(math.h HAVE_MATH_H)
283 check_include_files(limits.h HAVE_LIMITS_H)
284 check_include_files(memory.h HAVE_MEMORY_H)
285 check_include_files(unistd.h HAVE_UNISTD_H)
286 check_include_files(direct.h HAVE_DIRECT_H)
287 check_include_files(pwd.h HAVE_PWD_H)
288 check_include_files(stdint.h HAVE_STDINT_H)
289 check_include_files(stdlib.h HAVE_STDLIB_H)
290 check_include_files(pthread.h HAVE_PTHREAD_H)
291 check_include_files(dirent.h HAVE_DIRENT_H)
292 check_include_files(inttypes.h HAVE_INTTYPES_H)
293 check_include_files(regex.h HAVE_REGEX_H)
294 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
295 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
296 check_include_files(sys/time.h HAVE_SYS_TIME_H)
297 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
298 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
300 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
301 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
302 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
303 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
304 check_include_files(io.h HAVE_IO_H)
307 include(CheckFunctionExists)
308 check_function_exists(strcasecmp HAVE_STRCASECMP)
309 check_function_exists(strdup HAVE_STRDUP)
310 check_function_exists(vprintf HAVE_VPRINTF)
311 check_function_exists(memcmp HAVE_MEMCMP)
312 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
313 check_function_exists(memalign HAVE_MEMALIGN)
314 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
315 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
316 check_function_exists(isnan HAVE_ISNAN)
317 check_function_exists(_isnan HAVE__ISNAN)
318 check_function_exists(fsync HAVE_FSYNC)
319 check_function_exists(_fileno HAVE__FILENO)
320 check_function_exists(fileno HAVE_FILENO)
321 check_function_exists(_commit HAVE__COMMIT)
322 check_function_exists(lstat HAVE_LSTAT)
323 check_function_exists(sigaction HAVE_SIGACTION)
325 include(CheckLibraryExists)
326 check_library_exists(m sqrt "" HAVE_LIBM)
327 check_library_exists(m cbrt "" HAVE_CBRT)
330 include(CheckTypeSize)
332 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
333 check_type_size("int" SIZEOF_INT)
334 check_type_size("long int" SIZEOF_LONG_INT)
335 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
336 check_type_size("off_t" SIZEOF_OFF_T)
337 check_type_size("void *" SIZEOF_VOIDP)
339 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
341 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
342 set(GMX_64_BIT FALSE)
343 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
345 # Check for some basic types that we *need*, so set these to int if they are not present
346 check_type_size(uid_t uid_t)
353 check_type_size(gid_t gid_t)
360 check_type_size(size_t size_t)
367 check_type_size(off_t off_t)
374 include(TestBigEndian)
375 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
380 ########################################################################
381 # Find external packages #
382 ########################################################################
383 if(UNIX AND NOT APPLE)
384 if(GMX_PREFER_STATIC_LIBS)
385 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
386 if(BUILD_SHARED_LIBS)
387 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
388 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Enable shared libraries (can be problematic with MPI, Windows)" FORCE)
393 option(GMX_XML "Use libxml2 to parse xml files" ON)
395 find_package(LibXml2)
398 include_directories(${LIBXML2_INCLUDE_DIR})
399 set(PKG_XML libxml-2.0)
400 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
405 option(GMX_GSL "Add support for gsl" OFF)
410 include_directories(${GSL_INCLUDE_DIR})
416 option(GMX_X11 "Use X window system" OFF)
419 # X11 includes/libraries are only set in the ngmx subdirectory!
426 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
428 set(THREAD_MPI_LIB thread_mpi)
430 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
431 endif(GMX_THREAD_MPI)
434 set(CUDA_BUILD_EMULATION OFF)
435 find_package(CUDA 3.1 REQUIRED)
436 add_definitions(-DGMX_OPENMM)
437 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
438 set(CUDA_VERBOSE_BUILD ON)
444 find_package(OpenMP REQUIRED)
445 set(GROMACS_C_FLAGS "${OpenMP_C_FLAGS} ${GROMACS_C_FLAGS}")
446 set(GROMACS_CXX_FLAGS "${OpenMP_CXX_FLAGS} ${GROMACS_CXX_FLAGS}")
447 add_definitions(-DGMX_OPENMP)
451 find_library(ACCELERATE_FRAMEWORK Accelerate)
452 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
459 if(WIN32 AND NOT CYGWIN)
460 set(GMX_NATIVE_WINDOWS 1)
463 # only bother with finding git and using version.h if the source is a git repo
464 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
466 # We need at least git v1.5.1 be able to parse git's date output. If not
467 # found or the version is too small, we can't generate version information.
470 # Find out the git version
471 if(GIT_FOUND AND NOT GIT_VERSION)
472 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
473 OUTPUT_VARIABLE _exec_out
474 OUTPUT_STRIP_TRAILING_WHITESPACE)
475 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
476 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
477 mark_as_advanced(GIT_VERSION)
480 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.1")
481 message("No compatible git version found, won't be able to generate proper development version information.")
482 set(USE_VERSION_H OFF)
486 set(USE_VERSION_H OFF)
489 ########################################################################
490 # Generate development version info for cache
491 ########################################################################
492 # set(GEN_VERSION_INFO_INTERNAL "ON")
493 # include(gmxGenerateVersionString)
495 ########################################################################
496 # Our own GROMACS tests
497 ########################################################################
499 add_definitions( -DHAVE_CONFIG_H )
500 include_directories(${CMAKE_BINARY_DIR}/src)
501 include_directories(${CMAKE_BINARY_DIR}/include)
502 include_directories(${CMAKE_SOURCE_DIR}/include)
504 include(gmxCheckBuildUserTime)
505 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
507 include(gmxTestFloatFormat)
508 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
509 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
510 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
512 include(gmxTestLargeFiles)
513 gmx_test_large_files(GMX_LARGEFILES)
514 check_function_exists(fseeko HAVE_FSEEKO)
516 include(gmxTestSignal)
517 gmx_test_sigusr1(HAVE_SIGUSR1)
519 include(gmxTestInline)
520 gmx_test_inline(INLINE_KEYWORD)
522 include(gmxTestRestrict)
523 gmx_test_inline(RESTRICT_KEYWORD)
525 include(gmxTestPipes)
526 gmx_test_pipes(HAVE_PIPES)
528 include(gmxTestIsfinite)
529 gmx_test_isfinite(HAVE_ISFINITE)
530 gmx_test__isfinite(HAVE__ISFINITE)
531 gmx_test__finite(HAVE__FINITE)
533 include(gmxTestInlineASM)
534 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
535 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
537 # turn on SSE if supported with reasonable defaults.
538 if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
539 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)" OR CYGWIN)
541 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
543 # Determine the assembler/compiler to use
545 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
547 endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
550 gmx_test_xdr(GMX_SYSTEM_XDR)
551 if(NOT GMX_SYSTEM_XDR)
552 set(GMX_INTERNAL_XDR 1)
553 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
554 endif(NOT GMX_SYSTEM_XDR)
556 # Process nonbonded accelerated kernels settings
557 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
558 if(${GMX_ACCELERATION} STREQUAL "NONE")
560 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
563 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
565 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
568 if( WIN32 AND NOT CYGWIN )
569 option(GMX_ASM_USEASM_NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
571 option(GMX_ASM_USEASM_NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
573 mark_as_advanced(GMX_ASM_USEASM_NASM)
576 # for 32-bit compiles, we might need to turn on sse
577 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
579 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
581 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
583 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
585 endif (NOT GMX_64_BIT)
593 elseif(GMX_X86_64_ASM)
595 set(GMX_X86_64_SSE2 1)
597 set(GMX_X86_64_SSE 1)
601 # if(HAVE_PMMINTRIN_H)
603 # endif(HAVE_PMMINTRIN_H)
604 # if(HAVE_SMMINTRIN_H)
606 # endif(HAVE_SMMINTRIN_H)
608 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
610 #these are switch on by default sometimes
612 set(GMX_GMX_X86_64_ASM 0)
613 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
614 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
615 message(STATUS "Configuring for BlueGene")
617 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
618 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
619 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
620 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
621 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
622 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
623 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
624 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
625 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
626 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
628 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
629 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
630 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
632 set(DISABLE_WATERWATER_NLIST 1)
633 set(DISABLE_WATER_NLIST 1)
634 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
635 check_include_files(altivec.h HAVE_ALTIVEC_H)
637 set(GMX_PPC_ALTIVEC 1)
638 endif(HAVE_ALTIVEC_H)
639 else(${GMX_ACCELERATION} STREQUAL "NONE")
640 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of auto, none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
641 endif(${GMX_ACCELERATION} STREQUAL "NONE")
643 if(GMX_FORTRAN OR GMX_POWER6)
645 message(FATAL_ERROR "FORTRAN/POWER6 is incompatible with thread-MPI and only provides a speed-up on certain IBM compilers. Disable FORTRAN (or threads if you really want to use FORTRAN kernels).")
646 endif(GMX_THREAD_MPI)
647 enable_language(Fortran)
648 include(FortranCInterface)
649 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
650 if(extra_under_score)
652 endif(extra_under_score)
654 set(prefix "${prefix} ##")
657 set(suffix "## ${suffix}")
659 set(extrasuffix "${suffix}${extrasuffix}")
663 # Don't know if this is needed, but it can't hurt
664 set(extrasuffix "## ${extrasuffix}")
669 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
670 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
672 set(F77_FUNCDEF "${prefix} name ${suffix}")
673 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
675 else(GMX_FORTRAN OR GMX_POWER6)
676 set(F77_FUNCDEF "name ## _")
677 set(F77_FUNCDEF_ "name ## _")
678 endif(GMX_FORTRAN OR GMX_POWER6)
680 # Process QM/MM Settings
681 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
682 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
683 set(GMX_QMMM_GAUSSIAN 1)
684 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
685 set(GMX_QMMM_MOPAC 1)
686 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
687 set(GMX_QMMM_GAMESS 1)
688 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
690 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
692 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
693 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
694 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
696 # Process FFT library settings - if not OpenMM build
697 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
700 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
702 find_package(FFTW 3 COMPONENTS fftw)
704 find_package(FFTW 3 COMPONENTS fftwf)
707 MESSAGE(FATAL_ERROR "Cannot find FFTW3 (with correct precision - libfftw3f for single precision GROMACS or libfftw3 for double precision GROMACS). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
708 endif(NOT FFTW_FOUND)
709 include_directories(${FFTW_INCLUDE_DIRS})
710 set(FFT_LIBRARIES ${FFTW_LIBRARIES})
711 set(PKG_FFT "${FFTW_PKG}")
715 if (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
716 message(WARNING "The fftw library found is compiled without SSE support, which makes it slow. Consider recompiling it or contact your admin")
717 endif (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
719 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
720 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
721 find_package(MKL REQUIRED)
722 include_directories(${MKL_INCLUDE_DIR})
723 set(FFT_LIBRARIES ${MKL_LIBRARIES})
724 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
729 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
730 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
731 # set(GMX_FFT_ACML 1)
732 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
733 MESSAGE(STATUS "Using internal FFT library - fftpack")
734 set(GMX_FFT_FFTPACK 1)
735 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
736 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
737 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
739 # MKL has BLAS/LAPACK routines
740 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
741 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
742 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
743 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
744 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in")
745 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
746 if(GMX_EXTERNAL_BLAS)
747 #FindBLAS needs Fortran
748 enable_language(Fortran)
750 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
752 find_package(BLAS REQUIRED)
753 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
755 endif(GMX_EXTERNAL_BLAS)
756 if(GMX_EXTERNAL_LAPACK)
757 #FindLAPACK needs Fortran
758 enable_language(Fortran)
760 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
761 else(GMX_LAPACK_USER)
762 find_package(LAPACK REQUIRED)
763 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
764 endif(GMX_LAPACK_USER)
765 endif(GMX_EXTERNAL_LAPACK)
766 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
767 mark_as_advanced(GMX_EXTERNAL_LAPACK)
768 mark_as_advanced(GMX_EXTERNAL_BLAS)
770 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
771 set(GMX_VMD_PLUGIN_PATH)
772 mark_as_advanced(GMX_VMD_PLUGIN_PATH)
775 if(CYGWIN OR NOT WIN32)
776 # Native Windows does not have, nor need dlopen
777 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
778 include(gmxTestdlopen)
779 gmx_test_dlopen(HAVE_DLOPEN)
784 # Test for unsuitable versions of VMD
786 if(VMD_FOUND AND NOT GMX_VMD_PLUGIN_PATH)
787 message(STATUS "Checking for suitable VMD version")
788 exec_program(${VMD_EXECUTABLE}
790 OUTPUT_VARIABLE VMD_HELP
791 RETURN_VALUE VMD_EXEC_RETURN)
793 if(VMD_EXEC_RETURN EQUAL 0)
794 # This is the accepted idiom for subexpression matching, unfortunately
795 string(REGEX REPLACE ".*VMD for .*, version ([0-9]+\\.[0-9]*\\.?[0-9]*).*" "\\1" VMD_VERSION ${VMD_HELP})
796 string(REGEX REPLACE ".*VMD for (.*), version .*" "\\1" VMD_ARCH ${VMD_HELP})
798 if(VMD_VERSION VERSION_LESS "1.8")
799 MESSAGE(WARNING "Found VMD version ${VMD_VERSION}, but GROMACS needs at least 1.8")
800 unset(VMD_EXECUTABLE)
803 message(STATUS "VMD version ${VMD_VERSION} is suitable")
804 if(DEFINED ENV{VMDDIR})
805 # This permits GROMACS to avoid hard-coding a fall-back
806 # path that it can tell right now would be useless.
807 set(GMX_VMD_PLUGIN_PATH "$ENV{VMDDIR}/plugins/${VMD_ARCH}/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
809 set(GMX_VMD_PLUGIN_PATH "/usr/local/lib/vmd/plugins/*/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
820 # so, should we use plug-ins?
821 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
823 MESSAGE(STATUS "Found the ability to use plug-ins when building shared libaries, so will compile to use plug-ins (e.g. to read VMD-supported file formats).")
824 endif(NOT VMD_QUIETLY)
825 set(GMX_USE_PLUGINS ON)
826 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
827 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
831 endif(GMX_LOAD_PLUGINS)
832 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
834 # Math and thread libraries must often come after all others when linking...
836 list(APPEND GMX_EXTRA_LIBRARIES m)
840 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
841 "Path to swindirect.h")
842 include_directories(${COREWRAP_INCLUDE_DIR})
845 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
846 # these are set after everything else
847 if (NOT DEFINED GROMACS_C_FLAGS_SET)
848 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
850 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
851 "Flags used by the compiler during all build types" FORCE)
852 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
853 "Flags used by the compiler during all build types" FORCE)
854 set(CMAKE_EXE_LINKER_FLAGS
855 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
856 CACHE STRING "Linker flags" FORCE)
857 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
859 ########################################################################
860 # Specify install locations and which subdirectories to process #
861 ########################################################################
862 if ( DEFINED GMXLIB )
863 set(LIB_INSTALL_DIR "${CMAKE_INSTALL_PREFIX}/${GMXLIB}")
865 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
867 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
868 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
869 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
870 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
872 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
874 ##################################################################
875 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
876 ##################################################################
877 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
878 set(CMAKE_SKIP_BUILD_RPATH FALSE)
879 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
880 set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}")
881 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
884 add_subdirectory(share)
885 add_subdirectory(include)
886 add_subdirectory(man)
887 add_subdirectory(src)
888 add_subdirectory(scripts)
890 #######################
892 #######################
894 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
895 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
897 ###########################
898 ADD_CUSTOM_TARGET(uninstall
899 "${CMAKE_COMMAND}" -P
900 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
901 ###########################
904 ########################################################################
906 ########################################################################
909 mark_as_advanced(BUILD_TESTING)
912 add_subdirectory(tests)