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
5 # override bugs on OS X where Cmake picks gcc (GNU) for C instead of system default cc (Clang).
7 set(CMAKE_C_COMPILER_INIT "cc")
12 mark_as_advanced(DART_ROOT)
14 # PROJECT_VERSION should have the following structure:
15 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
17 # The "-dev" suffix is important to keep because it makes possible to distinguish
18 # between a build from official release and a build from git release branch on a
19 # machine with no git.
21 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
22 set(PROJECT_VERSION "4.6-dev")
23 set(CUSTOM_VERSION_STRING ""
24 CACHE STRING "Custom version string (if empty, use hard-coded default)")
25 mark_as_advanced(CUSTOM_VERSION_STRING)
26 if (CUSTOM_VERSION_STRING)
27 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
28 endif (CUSTOM_VERSION_STRING)
30 # It is a bit irritating, but this has to be set separately for now!
31 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
32 SET(CPACK_PACKAGE_VERSION_MINOR "6")
33 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
36 # Cmake modules/macros are in a subdirectory to keep this file cleaner
37 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
39 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
40 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
43 if(NOT CMAKE_BUILD_TYPE)
44 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
45 endif(NOT CMAKE_BUILD_TYPE)
49 set(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.")
50 mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH)
52 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
53 set(CPACK_PACKAGE_VENDOR "gromacs.org")
54 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
55 if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
56 set(CPACK_SET_DESTDIR "ON")
58 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
59 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
60 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt")
61 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
62 set(CPACK_SOURCE_IGNORE_FILES ".isreposource;.git;.gitignore")
63 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
64 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
66 #must come after all cpack settings!
69 ########################################################################
70 # Check and warn if cache generated on a different host is being reused
71 ########################################################################
73 execute_process(COMMAND hostname
74 OUTPUT_VARIABLE TMP_HOSTNAME
75 OUTPUT_STRIP_TRAILING_WHITESPACE)
76 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
78 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
79 is being reused! This could lead to inconsitencies; therefore, it is
80 recommended to regenerate the cache!")
82 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
83 "Hostname of the machine where the cache was generated.")
86 ########################################################################
87 # Fix stupid flags on Windows
88 ########################################################################
89 SET(SHARED_LIBS_DEFAULT ON)
90 IF( WIN32 AND NOT CYGWIN)
91 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
92 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
93 SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows
95 IF (GMX_PREFER_STATIC_LIBS)
96 #Only setting Debug and Release flags. Others configurations current not used.
97 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
98 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
99 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
100 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
101 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
102 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
103 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
104 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
107 #Workaround for cmake bug 13174. Replace deprecated options.
108 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
109 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
110 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
112 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
113 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
114 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
115 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
117 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
118 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
122 ########################################################################
123 # User input options #
124 ########################################################################
125 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
126 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
127 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
128 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
129 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
130 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
131 mark_as_advanced(GMX_POWERPC_INVSQRT)
132 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
133 mark_as_advanced(GMX_FAHCORE)
134 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
136 include(gmxDetectAcceleration)
137 if(NOT DEFINED GMX_ACCELERATION)
138 if(CMAKE_CROSSCOMPILING)
139 set(GMX_SUGGESTED_ACCELERATION "None")
140 else(CMAKE_CROSSCOMPILING)
141 gmx_detect_acceleration(GMX_SUGGESTED_ACCELERATION)
142 endif(CMAKE_CROSSCOMPILING)
143 endif(NOT DEFINED GMX_ACCELERATION)
145 set(GMX_ACCELERATION "@GMX_SUGGESTED_ACCELERATION@"
146 CACHE STRING "Accelerated kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
148 set(GMX_FFT_LIBRARY "fftw3"
149 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
150 option(GMX_DISABLE_FFTW_MEASURE
151 "Do not optimize FFTW setups (not needed with SSE)" OFF)
152 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
153 set(GMX_QMMM_PROGRAM "none"
154 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
155 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
156 mark_as_advanced(GMX_BROKEN_CALLOC)
157 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
158 mark_as_advanced(GMX_MPI_IN_PLACE)
159 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
160 mark_as_advanced(GMX_LOAD_PLUGINS)
162 option(GMX_OPENMP "Enable OpenMP-based mutithreading. " ON)
164 option(USE_VERSION_H "Generate development version string/information" ON)
165 mark_as_advanced(USE_VERSION_H)
167 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)
169 if(UNIX AND NOT APPLE)
170 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)
171 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
175 ######################################################################
177 # these need ot be done early (before further tests).
178 #####################################################################
180 # cmake/Check{C,CXX}CompilerFlag.cmake are lifted from CMake git next
181 # branch (proposed for v2.8.9) to be able to detect invalid options
182 # with the Intel Compilers.
183 # Remove these files from the source tree when a CMake version that
184 # includes the features in question becomes required.
185 include(CheckCCompilerFlag)
186 include(CheckCXXCompilerFlag)
188 # OpenMP check must come before other CFLAGS!
192 set(GROMACS_C_FLAGS "${OpenMP_C_FLAGS} ${GROMACS_C_FLAGS}")
193 set(GROMACS_CXX_FLAGS "${OpenMP_CXX_FLAGS} ${GROMACS_CXX_FLAGS}")
196 "Compiler not supporting OpenMP. This might hurt your performance a lot, "
197 "in particular with GPUs. Try using a different compiler (Intel is good on x86) "
198 "if you can - for now we are proceeding by turning off OpenMP.")
199 set(GMX_OPENMP OFF CACHE STRING "Compiler does not support OpenMP." FORCE)
207 ########################################################################
208 # Set up binary and library suffixing
209 ########################################################################
210 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
211 set(GMX_LIBS_SUFFIX ""
212 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
213 if (GMX_DEFAULT_SUFFIX)
214 set(GMX_BINARY_SUFFIX "")
215 set(GMX_LIBS_SUFFIX "")
217 set(GMX_BINARY_SUFFIX "_mpi")
218 set(GMX_LIBS_SUFFIX "_mpi")
221 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
222 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
225 set (GMX_BINARY_SUFFIX "-openmm")
226 set (GMX_LIBS_SUFFIX "_openmm")
228 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
229 if (NOT SUFFIX_QUIETLY)
230 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
231 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
232 endif (NOT SUFFIX_QUIETLY)
233 else(GMX_DEFAULT_SUFFIX)
234 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
235 if (NOT SUFFIX_QUIETLY)
236 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
237 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
238 endif (NOT SUFFIX_QUIETLY)
239 endif(GMX_DEFAULT_SUFFIX)
240 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
244 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
246 if(GMX_SOFTWARE_INVSQRT)
247 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
248 endif(GMX_SOFTWARE_INVSQRT)
249 if(GMX_POWERPC_INVSQRT)
250 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
251 endif(GMX_POWERPC_INVSQRT)
253 ########################################################################
254 #Process MPI settings
255 ########################################################################
256 include(gmxManageMPI)
258 #######################################################################
259 # Check for options incompatible with OpenMM build #
260 #######################################################################
262 # we'll use the built-in fft to avoid unnecessary dependencies
263 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
264 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
265 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
266 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
267 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
270 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
273 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
274 set(GMX_THREAD_MPI OFF CACHE BOOL
275 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
276 endif(GMX_THREAD_MPI)
278 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
279 set(GMX_OPENMP OFF CACHE BOOL
280 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
282 if(GMX_SOFTWARE_INVSQRT)
283 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
284 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
285 endif(GMX_SOFTWARE_INVSQRT)
286 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
287 if(NOT GMX_ACCELERATION STREQUAL "NONE")
288 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
289 set(GMX_ACCELERATION "none" CACHE STRING
290 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
293 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
296 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
298 # mark as advanced the unused variables
299 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
300 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
302 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
303 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
309 ########################################################################
310 # Basic system tests (standard libraries, headers, functions, types) #
311 ########################################################################
312 include(CheckIncludeFiles)
313 check_include_files(string.h HAVE_STRING_H)
314 check_include_files(math.h HAVE_MATH_H)
315 check_include_files(limits.h HAVE_LIMITS_H)
316 check_include_files(memory.h HAVE_MEMORY_H)
317 check_include_files(unistd.h HAVE_UNISTD_H)
318 check_include_files(direct.h HAVE_DIRECT_H)
319 check_include_files(pwd.h HAVE_PWD_H)
320 check_include_files(stdint.h HAVE_STDINT_H)
321 check_include_files(stdlib.h HAVE_STDLIB_H)
322 check_include_files(pthread.h HAVE_PTHREAD_H)
323 check_include_files(dirent.h HAVE_DIRENT_H)
324 check_include_files(inttypes.h HAVE_INTTYPES_H)
325 check_include_files(regex.h HAVE_REGEX_H)
326 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
327 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
328 check_include_files(sys/time.h HAVE_SYS_TIME_H)
329 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
330 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
331 check_include_files(io.h HAVE_IO_H)
334 include(CheckFunctionExists)
335 check_function_exists(strcasecmp HAVE_STRCASECMP)
336 check_function_exists(strdup HAVE_STRDUP)
337 check_function_exists(vprintf HAVE_VPRINTF)
338 check_function_exists(memcmp HAVE_MEMCMP)
339 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
340 check_function_exists(memalign HAVE_MEMALIGN)
341 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
342 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
343 check_function_exists(isnan HAVE_ISNAN)
344 check_function_exists(_isnan HAVE__ISNAN)
345 check_function_exists(fsync HAVE_FSYNC)
346 check_function_exists(_fileno HAVE__FILENO)
347 check_function_exists(fileno HAVE_FILENO)
348 check_function_exists(_commit HAVE__COMMIT)
349 check_function_exists(lstat HAVE_LSTAT)
350 check_function_exists(sigaction HAVE_SIGACTION)
352 include(CheckLibraryExists)
353 check_library_exists(m sqrt "" HAVE_LIBM)
354 check_library_exists(m cbrt "" HAVE_CBRT)
357 include(CheckTypeSize)
359 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
360 check_type_size("int" SIZEOF_INT)
361 check_type_size("long int" SIZEOF_LONG_INT)
362 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
363 check_type_size("off_t" SIZEOF_OFF_T)
364 check_type_size("void *" SIZEOF_VOIDP)
366 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
368 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
369 set(GMX_64_BIT FALSE)
370 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
372 # Check for some basic types that we *need*, so set these to int if they are not present
373 check_type_size(uid_t uid_t)
380 check_type_size(gid_t gid_t)
387 check_type_size(size_t size_t)
394 check_type_size(off_t off_t)
401 include(TestBigEndian)
402 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
407 ########################################################################
408 # Find external packages #
409 ########################################################################
410 if(UNIX AND NOT APPLE)
411 if(GMX_PREFER_STATIC_LIBS)
412 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
413 if(SHARED_LIBS_DEFAULT)
414 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
415 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
416 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
417 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
418 set(SHARED_LIBS_DEFAULT OFF)
423 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
425 option(GMX_XML "Use libxml2 to parse xml files" ON)
427 find_package(LibXml2)
430 include_directories(${LIBXML2_INCLUDE_DIR})
431 set(PKG_XML libxml-2.0)
432 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
437 option(GMX_GSL "Add support for gsl" OFF)
442 include_directories(${GSL_INCLUDE_DIR})
448 option(GMX_X11 "Use X window system" OFF)
451 # X11 includes/libraries are only set in the ngmx subdirectory!
458 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
460 set(THREAD_MPI_LIB thread_mpi)
462 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
463 endif(GMX_THREAD_MPI)
466 set(CUDA_BUILD_EMULATION OFF)
467 find_package(CUDA 3.1 REQUIRED)
468 add_definitions(-DGMX_OPENMM)
469 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
470 set(CUDA_VERBOSE_BUILD ON)
477 find_library(ACCELERATE_FRAMEWORK Accelerate)
478 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
485 if(WIN32 AND NOT CYGWIN)
486 set(GMX_NATIVE_WINDOWS 1)
489 # only bother with finding git and using version.h if the source is a git repo
490 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
492 # We need at least git v1.5.3 be able to parse git's date output. If not
493 # found or the version is too small, we can't generate version information.
496 # Find out the git version
497 if(GIT_FOUND AND NOT GIT_VERSION)
498 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
499 OUTPUT_VARIABLE _exec_out
500 OUTPUT_STRIP_TRAILING_WHITESPACE)
501 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
502 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
503 mark_as_advanced(GIT_VERSION)
506 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
507 message("No compatible git version found, won't be able to generate proper development version information.")
508 set(USE_VERSION_H OFF)
512 set(USE_VERSION_H OFF)
515 ########################################################################
516 # Generate development version info for cache
517 ########################################################################
518 # set(GEN_VERSION_INFO_INTERNAL "ON")
519 # include(gmxGenerateVersionString)
521 ########################################################################
522 # Our own GROMACS tests
523 ########################################################################
525 add_definitions( -DHAVE_CONFIG_H )
526 include_directories(${CMAKE_BINARY_DIR}/src)
527 include_directories(${CMAKE_BINARY_DIR}/include)
528 include_directories(${CMAKE_SOURCE_DIR}/include)
530 include(gmxTestInlineASM)
531 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
533 include(gmxSetBuildInformation)
534 gmx_set_build_information()
535 if(BUILD_CPU_FEATURES MATCHES "rdtscp")
536 # The timestep counter headers do not include config.h
537 add_definitions(-DHAVE_RDTSCP)
538 endif(BUILD_CPU_FEATURES MATCHES "rdtscp")
540 include(gmxTestFloatFormat)
541 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
542 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
543 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
545 include(gmxTestLargeFiles)
546 gmx_test_large_files(GMX_LARGEFILES)
547 check_function_exists(fseeko HAVE_FSEEKO)
549 include(gmxTestSignal)
550 gmx_test_sigusr1(HAVE_SIGUSR1)
552 include(gmxTestInline)
553 gmx_test_inline(INLINE_KEYWORD)
555 include(gmxTestRestrict)
556 gmx_test_inline(RESTRICT_KEYWORD)
558 include(gmxTestPipes)
559 gmx_test_pipes(HAVE_PIPES)
561 include(gmxTestIsfinite)
562 gmx_test_isfinite(HAVE_ISFINITE)
563 gmx_test__isfinite(HAVE__ISFINITE)
564 gmx_test__finite(HAVE__FINITE)
567 gmx_test_xdr(GMX_SYSTEM_XDR)
568 if(NOT GMX_SYSTEM_XDR)
569 set(GMX_INTERNAL_XDR 1)
570 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
571 endif(NOT GMX_SYSTEM_XDR)
573 # Process nonbonded accelerated kernels settings
574 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
575 if(${GMX_ACCELERATION} STREQUAL "NONE")
577 elseif(${GMX_ACCELERATION} STREQUAL "SSE2")
579 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
580 if(NOT GNU_SSE2_CFLAG)
581 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
582 endif(NOT GNU_SSE2_CFLAG)
584 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
585 if(NOT GNU_SSE2_CXXFLAG)
586 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
587 endif(NOT GNU_SSE2_CXXFLAG)
589 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
591 # Only test the include after we have tried to add the correct flag for SSE2 support
592 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
594 if(NOT HAVE_EMMINTRIN_H)
595 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
596 endif(NOT HAVE_EMMINTRIN_H)
598 # The user should not be able to set this orthogonally to the acceleration
600 if (NOT ACCELERATION_QUIETLY)
601 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
604 elseif(${GMX_ACCELERATION} STREQUAL "SSE4.1")
606 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
607 if (NOT GNU_SSE4_CFLAG)
608 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
609 endif(NOT GNU_SSE4_CFLAG)
610 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
611 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
612 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
613 # intrinsics when SSE2 support is enabled, so we try that instead.
614 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
615 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
617 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
618 if (NOT GNU_SSE4_CXXFLAG)
619 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
620 endif(NOT GNU_SSE4_CXXFLAG)
621 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
622 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
623 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
624 # intrinsics when SSE2 support is enabled, so we try that instead.
625 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
626 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
628 # This must come after we have added the -msse4.1 flag on some platforms.
629 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
631 if(NOT HAVE_SMMINTRIN_H)
632 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
633 endif(NOT HAVE_SMMINTRIN_H)
635 # The user should not be able to set this orthogonally to the acceleration
636 set(GMX_X86_SSE4_1 1)
638 if (NOT ACCELERATION_QUIETLY)
639 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
642 elseif(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_ACCELERATION} STREQUAL "AVX_256")
644 # Set the AVX compiler flag for both these choices!
646 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
647 if (NOT GNU_AVX_CFLAG)
648 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
649 endif (NOT GNU_AVX_CFLAG)
650 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
651 message(WARNING "No C AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
652 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
654 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
655 if (NOT GNU_AVX_CXXFLAG)
656 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
657 endif (NOT GNU_AVX_CXXFLAG)
658 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
659 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
660 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
662 # Only test the header after we have tried to add the flag for AVX support
663 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
665 if(NOT HAVE_IMMINTRIN_H)
666 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
667 endif(NOT HAVE_IMMINTRIN_H)
669 # AMD says we should include x86intrin.h for FMA support, but MSVC seems to do fine without it, so don't require it.
670 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
672 # The user should not be able to set this orthogonally to the acceleration
673 set(GMX_X86_SSE4_1 1)
676 # But just enable one of the choices internally...
677 if(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA")
678 set(GMX_X86_AVX_128_FMA 1)
679 if (NOT ACCELERATION_QUIETLY)
680 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
683 # If we are not doing AVX_128, it must be AVX_256...
684 set(GMX_X86_AVX_256 1)
685 if (NOT ACCELERATION_QUIETLY)
686 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
690 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
692 # Fortran is temporarily disabled while we push in nbNxN kernels.
693 # We need to fake it a bit here to avoid jenkins build errors!
694 # add_definitions(-DGMX_FORTRAN)
696 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
697 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
698 if (NOT ACCELERATION_QUIETLY)
699 message(STATUS "Configuring for BlueGene")
702 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
703 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
704 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
705 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
706 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
707 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
708 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
709 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
710 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
711 # Access to /etc/passwd is not available on the back end of BlueGene,
712 # despite being detected by CMake. This can cause linker warnings
713 # about harmless things in src/gmxlib/string2.h.
715 # The automatic testing for endianness does not work for the BlueGene cross-compiler
716 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
717 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
718 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
720 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
721 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
722 else(${GMX_ACCELERATION} STREQUAL "NONE")
723 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
724 endif(${GMX_ACCELERATION} STREQUAL "NONE")
725 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
727 if(GMX_FORTRAN OR GMX_POWER6)
729 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).")
730 endif(GMX_THREAD_MPI)
731 enable_language(Fortran)
732 include(FortranCInterface)
733 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
734 if(extra_under_score)
736 endif(extra_under_score)
738 set(prefix "${prefix} ##")
741 set(suffix "## ${suffix}")
743 set(extrasuffix "${suffix}${extrasuffix}")
747 # Don't know if this is needed, but it can't hurt
748 set(extrasuffix "## ${extrasuffix}")
753 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
754 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
756 set(F77_FUNCDEF "${prefix} name ${suffix}")
757 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
759 else(GMX_FORTRAN OR GMX_POWER6)
760 set(F77_FUNCDEF "name ## _")
761 set(F77_FUNCDEF_ "name ## _")
762 endif(GMX_FORTRAN OR GMX_POWER6)
764 # Process QM/MM Settings
765 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
766 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
767 set(GMX_QMMM_GAUSSIAN 1)
768 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
769 set(GMX_QMMM_MOPAC 1)
770 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
771 set(GMX_QMMM_GAMESS 1)
772 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
774 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
776 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
777 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
778 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
780 # Process FFT library settings - if not OpenMM build
781 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
784 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
786 find_package(FFTW 3 COMPONENTS fftw)
788 find_package(FFTW 3 COMPONENTS fftwf)
791 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)!")
792 endif(NOT FFTW_FOUND)
793 include_directories(${FFTW_INCLUDE_DIRS})
794 set(FFT_LIBRARIES ${FFTW_LIBRARIES})
795 set(PKG_FFT "${FFTW_PKG}")
799 if (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
800 message(WARNING "The fftw library found is compiled without SSE support, which makes it slow. Consider recompiling it or contact your admin")
801 endif (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
803 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
804 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
805 find_package(MKL REQUIRED)
806 include_directories(${MKL_INCLUDE_DIR})
807 set(FFT_LIBRARIES ${MKL_LIBRARIES})
808 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
813 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
814 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
815 # set(GMX_FFT_ACML 1)
816 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
817 MESSAGE(STATUS "Using internal FFT library - fftpack")
818 set(GMX_FFT_FFTPACK 1)
819 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
820 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
821 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
823 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
824 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
825 # MKL has BLAS/LAPACK routines
826 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
827 if(GMX_EXTERNAL_BLAS)
829 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
831 set(BLAS_FIND_QUIETLY ON)
834 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
836 MESSAGE(STATUS "Using internal BLAS library")
837 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
840 endif(GMX_EXTERNAL_BLAS)
841 if(GMX_EXTERNAL_LAPACK)
843 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
844 else(GMX_LAPACK_USER)
845 set(LAPACK_FIND_QUIETLY ON)
848 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
850 MESSAGE(STATUS "Using internal LAPACK library")
851 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
853 endif(GMX_LAPACK_USER)
854 endif(GMX_EXTERNAL_LAPACK)
856 mark_as_advanced(GMX_EXTERNAL_LAPACK)
857 mark_as_advanced(GMX_EXTERNAL_BLAS)
859 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
860 set(GMX_VMD_PLUGIN_PATH)
861 mark_as_advanced(GMX_VMD_PLUGIN_PATH)
864 if(CYGWIN OR NOT WIN32)
865 # Native Windows does not have, nor need dlopen
866 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
867 include(gmxTestdlopen)
868 gmx_test_dlopen(HAVE_DLOPEN)
873 # Test for unsuitable versions of VMD
875 if(VMD_FOUND AND NOT GMX_VMD_PLUGIN_PATH)
876 message(STATUS "Checking for suitable VMD version")
877 exec_program(${VMD_EXECUTABLE}
879 OUTPUT_VARIABLE VMD_HELP
880 RETURN_VALUE VMD_EXEC_RETURN)
882 if(VMD_EXEC_RETURN EQUAL 0)
883 # This is the accepted idiom for subexpression matching, unfortunately
884 string(REGEX REPLACE ".*VMD for .*, version ([0-9]+\\.[0-9]*\\.?[0-9]*).*" "\\1" VMD_VERSION ${VMD_HELP})
885 string(REGEX REPLACE ".*VMD for (.*), version .*" "\\1" VMD_ARCH ${VMD_HELP})
887 if(VMD_VERSION VERSION_LESS "1.8")
888 MESSAGE(WARNING "Found VMD version ${VMD_VERSION}, but GROMACS needs at least 1.8")
889 unset(VMD_EXECUTABLE)
892 message(STATUS "VMD version ${VMD_VERSION} is suitable")
893 if(DEFINED ENV{VMDDIR})
894 # This permits GROMACS to avoid hard-coding a fall-back
895 # path that it can tell right now would be useless.
896 set(GMX_VMD_PLUGIN_PATH "$ENV{VMDDIR}/plugins/${VMD_ARCH}/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
898 set(GMX_VMD_PLUGIN_PATH "/usr/local/lib/vmd/plugins/*/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
909 # so, should we use plug-ins?
910 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
912 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).")
913 endif(NOT VMD_QUIETLY)
914 set(GMX_USE_PLUGINS ON)
915 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
916 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
920 endif(GMX_LOAD_PLUGINS)
921 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
923 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
924 if(NOT CMAKE_CROSSCOMPILING)
925 option(GMX_BUILD_MANPAGES "Build man pages" ON)
927 message(STATUS "Building the man pages is not available when "
928 "cross-compiling the developer version from git")
931 #make sure source package contains all man pages
932 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
933 message(FATAL_ERROR "Man pages are missing from source package.")
936 mark_as_advanced(GMX_BUILD_MANPAGES)
938 # Math and thread libraries must often come after all others when linking...
940 list(APPEND GMX_EXTRA_LIBRARIES m)
944 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
945 "Path to swindirect.h")
946 include_directories(${COREWRAP_INCLUDE_DIR})
949 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
950 # these are set after everything else
951 if (NOT DEFINED GROMACS_C_FLAGS_SET)
952 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
954 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
955 "Flags used by the compiler during all build types" FORCE)
956 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
957 "Flags used by the compiler during all build types" FORCE)
958 set(CMAKE_EXE_LINKER_FLAGS
959 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
960 CACHE STRING "Linker flags" FORCE)
961 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
963 ######################################
964 # Output compiler and CFLAGS used
965 ######################################
966 execute_process(COMMAND ${CMAKE_C_COMPILER} --version RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
967 #try executing just the compiler command if that failed...
969 execute_process(COMMAND ${CMAKE_C_COMPILER} RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
971 string(LENGTH "${CC_VERSION}" len)
973 string(REGEX MATCH "[^\n]*" CC_VERSION "${CC_VERSION}")
976 set(BUILD_COMPILER "@CMAKE_C_COMPILER@ @CMAKE_C_COMPILER_ID@ @CC_VERSION@")
977 set(BUILD_CFLAGS "@CMAKE_C_FLAGS@")
978 if(CMAKE_BUILD_TYPE STREQUAL "Debug")
979 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_DEBUG@")
980 elseif(CMAKE_BUILD_TYPE STREQUAL "Release")
981 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELEASE@")
982 elseif(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")
983 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_MINSIZEREL@")
984 elseif(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo")
985 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELWITHDEBINFO@")
989 ########################################################################
990 # Specify install locations and which subdirectories to process #
991 ########################################################################
992 if (GMX_USE_RELATIVE_INSTALL_PATH)
993 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
994 mark_as_advanced(GMX_INSTALL_PREFIX)
996 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
999 if ( NOT DEFINED GMXLIB )
1002 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1003 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1004 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1005 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1006 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1008 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1010 ##################################################################
1011 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1012 ##################################################################
1013 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1014 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1015 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1016 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1017 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1020 add_subdirectory(share)
1021 add_subdirectory(include)
1022 add_subdirectory(src)
1023 add_subdirectory(scripts)
1025 #######################
1027 #######################
1029 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1030 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1032 ###########################
1033 ADD_CUSTOM_TARGET(uninstall
1034 "${CMAKE_COMMAND}" -P
1035 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1036 ###########################
1039 ########################################################################
1041 ########################################################################
1044 mark_as_advanced(BUILD_TESTING)
1047 add_subdirectory(tests)