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 ${PROJECT_VERSION})
53 set(CPACK_PACKAGE_VENDOR "gromacs.org")
54 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
55 if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
56 set(CPACK_SET_DESTDIR "ON")
58 set(CPACK_INCLUDE_TOPLEVEL_DIRECTORY 0)
59 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
60 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
61 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt")
62 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
63 set(CPACK_SOURCE_IGNORE_FILES ".isreposource;.git;.gitignore")
64 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
65 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
67 #must come after all cpack settings!
70 ########################################################################
71 # Check and warn if cache generated on a different host is being reused
72 ########################################################################
74 execute_process(COMMAND hostname
75 OUTPUT_VARIABLE TMP_HOSTNAME
76 OUTPUT_STRIP_TRAILING_WHITESPACE)
77 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
79 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
80 is being reused! This could lead to inconsitencies; therefore, it is
81 recommended to regenerate the cache!")
83 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
84 "Hostname of the machine where the cache was generated.")
87 ########################################################################
88 # Fix stupid flags on Windows
89 ########################################################################
90 SET(SHARED_LIBS_DEFAULT ON)
91 IF( WIN32 AND NOT CYGWIN)
92 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
93 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
94 SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows
96 IF (GMX_PREFER_STATIC_LIBS)
97 #Only setting Debug and Release flags. Others configurations current not used.
98 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
99 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
100 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
101 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
102 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
103 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
104 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
105 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
108 #Workaround for cmake bug 13174. Replace deprecated options.
109 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
110 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
111 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
113 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
114 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
115 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
116 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
118 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
119 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
123 ########################################################################
124 # User input options #
125 ########################################################################
126 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
127 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
128 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
129 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
130 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
131 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
132 mark_as_advanced(GMX_POWERPC_INVSQRT)
133 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
134 mark_as_advanced(GMX_FAHCORE)
135 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
137 include(gmxDetectAcceleration)
138 if(NOT DEFINED GMX_ACCELERATION)
139 if(CMAKE_CROSSCOMPILING)
140 set(GMX_SUGGESTED_ACCELERATION "None")
141 else(CMAKE_CROSSCOMPILING)
142 gmx_detect_acceleration(GMX_SUGGESTED_ACCELERATION)
143 endif(CMAKE_CROSSCOMPILING)
144 endif(NOT DEFINED GMX_ACCELERATION)
146 set(GMX_ACCELERATION "@GMX_SUGGESTED_ACCELERATION@"
147 CACHE STRING "Accelerated kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
149 set(GMX_FFT_LIBRARY "fftw3"
150 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
151 option(GMX_DISABLE_FFTW_MEASURE
152 "Do not optimize FFTW setups (not needed with SSE)" OFF)
153 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
154 set(GMX_QMMM_PROGRAM "none"
155 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
156 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
157 mark_as_advanced(GMX_BROKEN_CALLOC)
158 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
159 mark_as_advanced(GMX_MPI_IN_PLACE)
160 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
161 mark_as_advanced(GMX_LOAD_PLUGINS)
163 option(GMX_OPENMP "Enable OpenMP-based mutithreading. " ON)
165 option(USE_VERSION_H "Generate development version string/information" ON)
166 mark_as_advanced(USE_VERSION_H)
168 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)
170 if(UNIX AND NOT APPLE)
171 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)
172 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
176 ######################################################################
178 # these need ot be done early (before further tests).
179 #####################################################################
181 # cmake/Check{C,CXX}CompilerFlag.cmake are lifted from CMake git next
182 # branch (proposed for v2.8.9) to be able to detect invalid options
183 # with the Intel Compilers.
184 # Remove these files from the source tree when a CMake version that
185 # includes the features in question becomes required.
186 include(CheckCCompilerFlag)
187 include(CheckCXXCompilerFlag)
189 # OpenMP check must come before other CFLAGS!
193 set(GROMACS_C_FLAGS "${OpenMP_C_FLAGS} ${GROMACS_C_FLAGS}")
194 set(GROMACS_CXX_FLAGS "${OpenMP_CXX_FLAGS} ${GROMACS_CXX_FLAGS}")
197 "Compiler not supporting OpenMP. This might hurt your performance a lot, "
198 "in particular with GPUs. Try using a different compiler (Intel is good on x86) "
199 "if you can - for now we are proceeding by turning off OpenMP.")
200 set(GMX_OPENMP OFF CACHE STRING "Compiler does not support OpenMP." FORCE)
208 ########################################################################
209 # Set up binary and library suffixing
210 ########################################################################
211 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
212 set(GMX_LIBS_SUFFIX ""
213 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
214 if (GMX_DEFAULT_SUFFIX)
215 set(GMX_BINARY_SUFFIX "")
216 set(GMX_LIBS_SUFFIX "")
218 set(GMX_BINARY_SUFFIX "_mpi")
219 set(GMX_LIBS_SUFFIX "_mpi")
222 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
223 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
226 set (GMX_BINARY_SUFFIX "-openmm")
227 set (GMX_LIBS_SUFFIX "_openmm")
229 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
230 if (NOT SUFFIX_QUIETLY)
231 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
232 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
233 endif (NOT SUFFIX_QUIETLY)
234 else(GMX_DEFAULT_SUFFIX)
235 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
236 if (NOT SUFFIX_QUIETLY)
237 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
238 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
239 endif (NOT SUFFIX_QUIETLY)
240 endif(GMX_DEFAULT_SUFFIX)
241 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
245 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
247 if(GMX_SOFTWARE_INVSQRT)
248 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
249 endif(GMX_SOFTWARE_INVSQRT)
250 if(GMX_POWERPC_INVSQRT)
251 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
252 endif(GMX_POWERPC_INVSQRT)
254 ########################################################################
255 #Process MPI settings
256 ########################################################################
257 include(gmxManageMPI)
259 #######################################################################
260 # Check for options incompatible with OpenMM build #
261 #######################################################################
263 # we'll use the built-in fft to avoid unnecessary dependencies
264 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
265 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
266 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
267 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
268 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
271 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
274 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
275 set(GMX_THREAD_MPI OFF CACHE BOOL
276 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
277 endif(GMX_THREAD_MPI)
279 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
280 set(GMX_OPENMP OFF CACHE BOOL
281 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
283 if(GMX_SOFTWARE_INVSQRT)
284 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
285 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
286 endif(GMX_SOFTWARE_INVSQRT)
287 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
288 if(NOT GMX_ACCELERATION STREQUAL "NONE")
289 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
290 set(GMX_ACCELERATION "none" CACHE STRING
291 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
294 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
297 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
299 # mark as advanced the unused variables
300 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
301 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
303 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
304 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
310 ########################################################################
311 # Basic system tests (standard libraries, headers, functions, types) #
312 ########################################################################
313 include(CheckIncludeFiles)
314 check_include_files(string.h HAVE_STRING_H)
315 check_include_files(math.h HAVE_MATH_H)
316 check_include_files(limits.h HAVE_LIMITS_H)
317 check_include_files(memory.h HAVE_MEMORY_H)
318 check_include_files(unistd.h HAVE_UNISTD_H)
319 check_include_files(direct.h HAVE_DIRECT_H)
320 check_include_files(pwd.h HAVE_PWD_H)
321 check_include_files(stdint.h HAVE_STDINT_H)
322 check_include_files(stdlib.h HAVE_STDLIB_H)
323 check_include_files(pthread.h HAVE_PTHREAD_H)
324 check_include_files(dirent.h HAVE_DIRENT_H)
325 check_include_files(inttypes.h HAVE_INTTYPES_H)
326 check_include_files(regex.h HAVE_REGEX_H)
327 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
328 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
329 check_include_files(sys/time.h HAVE_SYS_TIME_H)
330 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
331 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
332 check_include_files(io.h HAVE_IO_H)
335 include(CheckFunctionExists)
336 check_function_exists(strcasecmp HAVE_STRCASECMP)
337 check_function_exists(strdup HAVE_STRDUP)
338 check_function_exists(vprintf HAVE_VPRINTF)
339 check_function_exists(memcmp HAVE_MEMCMP)
340 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
341 check_function_exists(memalign HAVE_MEMALIGN)
342 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
343 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
344 check_function_exists(isnan HAVE_ISNAN)
345 check_function_exists(_isnan HAVE__ISNAN)
346 check_function_exists(fsync HAVE_FSYNC)
347 check_function_exists(_fileno HAVE__FILENO)
348 check_function_exists(fileno HAVE_FILENO)
349 check_function_exists(_commit HAVE__COMMIT)
350 check_function_exists(lstat HAVE_LSTAT)
351 check_function_exists(sigaction HAVE_SIGACTION)
353 include(CheckLibraryExists)
354 check_library_exists(m sqrt "" HAVE_LIBM)
355 check_library_exists(m cbrt "" HAVE_CBRT)
358 include(CheckTypeSize)
360 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
361 check_type_size("int" SIZEOF_INT)
362 check_type_size("long int" SIZEOF_LONG_INT)
363 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
364 check_type_size("off_t" SIZEOF_OFF_T)
365 check_type_size("void *" SIZEOF_VOIDP)
367 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
369 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
370 set(GMX_64_BIT FALSE)
371 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
373 # Check for some basic types that we *need*, so set these to int if they are not present
374 check_type_size(uid_t uid_t)
381 check_type_size(gid_t gid_t)
388 check_type_size(size_t size_t)
395 check_type_size(off_t off_t)
402 include(TestBigEndian)
403 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
408 ########################################################################
409 # Find external packages #
410 ########################################################################
411 if(UNIX AND NOT APPLE)
412 if(GMX_PREFER_STATIC_LIBS)
413 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
414 if(SHARED_LIBS_DEFAULT)
415 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
416 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
417 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
418 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
419 set(SHARED_LIBS_DEFAULT OFF)
424 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
426 option(GMX_XML "Use libxml2 to parse xml files" ON)
428 find_package(LibXml2)
431 include_directories(${LIBXML2_INCLUDE_DIR})
432 set(PKG_XML libxml-2.0)
433 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
438 option(GMX_GSL "Add support for gsl" OFF)
443 include_directories(${GSL_INCLUDE_DIR})
449 option(GMX_X11 "Use X window system" OFF)
452 # X11 includes/libraries are only set in the ngmx subdirectory!
459 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
461 set(THREAD_MPI_LIB thread_mpi)
463 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
464 endif(GMX_THREAD_MPI)
467 set(CUDA_BUILD_EMULATION OFF)
468 find_package(CUDA 3.1 REQUIRED)
469 add_definitions(-DGMX_OPENMM)
470 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
471 set(CUDA_VERBOSE_BUILD ON)
478 find_library(ACCELERATE_FRAMEWORK Accelerate)
479 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
486 if(WIN32 AND NOT CYGWIN)
487 set(GMX_NATIVE_WINDOWS 1)
490 # only bother with finding git and using version.h if the source is a git repo
491 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
493 # We need at least git v1.5.3 be able to parse git's date output. If not
494 # found or the version is too small, we can't generate version information.
497 # Find out the git version
498 if(GIT_FOUND AND NOT GIT_VERSION)
499 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
500 OUTPUT_VARIABLE _exec_out
501 OUTPUT_STRIP_TRAILING_WHITESPACE)
502 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
503 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
504 mark_as_advanced(GIT_VERSION)
507 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
508 message("No compatible git version found, won't be able to generate proper development version information.")
509 set(USE_VERSION_H OFF)
513 set(USE_VERSION_H OFF)
516 ########################################################################
517 # Generate development version info for cache
518 ########################################################################
519 # set(GEN_VERSION_INFO_INTERNAL "ON")
520 # include(gmxGenerateVersionString)
522 ########################################################################
523 # Our own GROMACS tests
524 ########################################################################
526 add_definitions( -DHAVE_CONFIG_H )
527 include_directories(${CMAKE_BINARY_DIR}/src)
528 include_directories(${CMAKE_BINARY_DIR}/include)
529 include_directories(${CMAKE_SOURCE_DIR}/include)
531 include(gmxTestInlineASM)
532 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
534 include(gmxSetBuildInformation)
535 gmx_set_build_information()
536 if(BUILD_CPU_FEATURES MATCHES "rdtscp")
537 # The timestep counter headers do not include config.h
538 add_definitions(-DHAVE_RDTSCP)
539 endif(BUILD_CPU_FEATURES MATCHES "rdtscp")
541 include(gmxTestFloatFormat)
542 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
543 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
544 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
546 include(gmxTestLargeFiles)
547 gmx_test_large_files(GMX_LARGEFILES)
548 check_function_exists(fseeko HAVE_FSEEKO)
550 include(gmxTestSignal)
551 gmx_test_sigusr1(HAVE_SIGUSR1)
553 include(gmxTestInline)
554 gmx_test_inline(INLINE_KEYWORD)
556 include(gmxTestRestrict)
557 gmx_test_inline(RESTRICT_KEYWORD)
559 include(gmxTestPipes)
560 gmx_test_pipes(HAVE_PIPES)
562 include(gmxTestIsfinite)
563 gmx_test_isfinite(HAVE_ISFINITE)
564 gmx_test__isfinite(HAVE__ISFINITE)
565 gmx_test__finite(HAVE__FINITE)
568 gmx_test_xdr(GMX_SYSTEM_XDR)
569 if(NOT GMX_SYSTEM_XDR)
570 set(GMX_INTERNAL_XDR 1)
571 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
572 endif(NOT GMX_SYSTEM_XDR)
574 # Process nonbonded accelerated kernels settings
575 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
576 if(${GMX_ACCELERATION} STREQUAL "NONE")
578 elseif(${GMX_ACCELERATION} STREQUAL "SSE2")
580 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
581 if(NOT GNU_SSE2_CFLAG)
582 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
583 endif(NOT GNU_SSE2_CFLAG)
585 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
586 if(NOT GNU_SSE2_CXXFLAG)
587 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
588 endif(NOT GNU_SSE2_CXXFLAG)
590 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
592 # Only test the include after we have tried to add the correct flag for SSE2 support
593 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
595 if(NOT HAVE_EMMINTRIN_H)
596 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
597 endif(NOT HAVE_EMMINTRIN_H)
599 # The user should not be able to set this orthogonally to the acceleration
601 if (NOT ACCELERATION_QUIETLY)
602 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
605 elseif(${GMX_ACCELERATION} STREQUAL "SSE4.1")
607 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
608 if (NOT GNU_SSE4_CFLAG)
609 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
610 endif(NOT GNU_SSE4_CFLAG)
611 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
612 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
613 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
614 # intrinsics when SSE2 support is enabled, so we try that instead.
615 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
616 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
618 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
619 if (NOT GNU_SSE4_CXXFLAG)
620 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
621 endif(NOT GNU_SSE4_CXXFLAG)
622 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
623 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
624 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
625 # intrinsics when SSE2 support is enabled, so we try that instead.
626 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
627 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
629 # This must come after we have added the -msse4.1 flag on some platforms.
630 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
632 if(NOT HAVE_SMMINTRIN_H)
633 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
634 endif(NOT HAVE_SMMINTRIN_H)
636 # The user should not be able to set this orthogonally to the acceleration
637 set(GMX_X86_SSE4_1 1)
639 if (NOT ACCELERATION_QUIETLY)
640 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
643 elseif(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_ACCELERATION} STREQUAL "AVX_256")
645 # Set the AVX compiler flag for both these choices!
647 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
648 if (NOT GNU_AVX_CFLAG)
649 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
650 endif (NOT GNU_AVX_CFLAG)
651 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
652 message(WARNING "No C AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
653 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
655 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
656 if (NOT GNU_AVX_CXXFLAG)
657 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
658 endif (NOT GNU_AVX_CXXFLAG)
659 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
660 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
661 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
663 # Only test the header after we have tried to add the flag for AVX support
664 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
666 if(NOT HAVE_IMMINTRIN_H)
667 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
668 endif(NOT HAVE_IMMINTRIN_H)
670 # AMD says we should include x86intrin.h for FMA support, but MSVC seems to do fine without it, so don't require it.
671 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
673 # The user should not be able to set this orthogonally to the acceleration
674 set(GMX_X86_SSE4_1 1)
677 # But just enable one of the choices internally...
678 if(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA")
679 set(GMX_X86_AVX_128_FMA 1)
680 if (NOT ACCELERATION_QUIETLY)
681 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
684 # If we are not doing AVX_128, it must be AVX_256...
685 set(GMX_X86_AVX_256 1)
686 if (NOT ACCELERATION_QUIETLY)
687 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
691 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
693 # Fortran is temporarily disabled while we push in nbNxN kernels.
694 # We need to fake it a bit here to avoid jenkins build errors!
695 # add_definitions(-DGMX_FORTRAN)
697 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
698 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
699 if (NOT ACCELERATION_QUIETLY)
700 message(STATUS "Configuring for BlueGene")
703 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
704 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
705 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
706 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
707 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
708 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
709 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
710 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
711 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
712 # Access to /etc/passwd is not available on the back end of BlueGene,
713 # despite being detected by CMake. This can cause linker warnings
714 # about harmless things in src/gmxlib/string2.h.
716 # The automatic testing for endianness does not work for the BlueGene cross-compiler
717 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
718 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
719 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
721 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
722 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
723 else(${GMX_ACCELERATION} STREQUAL "NONE")
724 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
725 endif(${GMX_ACCELERATION} STREQUAL "NONE")
726 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
728 if(GMX_FORTRAN OR GMX_POWER6)
730 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).")
731 endif(GMX_THREAD_MPI)
732 enable_language(Fortran)
733 include(FortranCInterface)
734 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
735 if(extra_under_score)
737 endif(extra_under_score)
739 set(prefix "${prefix} ##")
742 set(suffix "## ${suffix}")
744 set(extrasuffix "${suffix}${extrasuffix}")
748 # Don't know if this is needed, but it can't hurt
749 set(extrasuffix "## ${extrasuffix}")
754 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
755 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
757 set(F77_FUNCDEF "${prefix} name ${suffix}")
758 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
760 else(GMX_FORTRAN OR GMX_POWER6)
761 set(F77_FUNCDEF "name ## _")
762 set(F77_FUNCDEF_ "name ## _")
763 endif(GMX_FORTRAN OR GMX_POWER6)
765 # Process QM/MM Settings
766 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
767 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
768 set(GMX_QMMM_GAUSSIAN 1)
769 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
770 set(GMX_QMMM_MOPAC 1)
771 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
772 set(GMX_QMMM_GAMESS 1)
773 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
775 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
777 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
778 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
779 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
781 # Process FFT library settings - if not OpenMM build
782 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
785 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
787 find_package(FFTW 3 COMPONENTS fftw)
789 find_package(FFTW 3 COMPONENTS fftwf)
792 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)!")
793 endif(NOT FFTW_FOUND)
794 include_directories(${FFTW_INCLUDE_DIRS})
795 set(FFT_LIBRARIES ${FFTW_LIBRARIES})
796 set(PKG_FFT "${FFTW_PKG}")
800 if (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
801 message(WARNING "The fftw library found is compiled without SSE support, which makes it slow. Consider recompiling it or contact your admin")
802 endif (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
804 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
805 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
806 find_package(MKL REQUIRED)
807 include_directories(${MKL_INCLUDE_DIR})
808 set(FFT_LIBRARIES ${MKL_LIBRARIES})
809 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
814 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
815 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
816 # set(GMX_FFT_ACML 1)
817 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
818 MESSAGE(STATUS "Using internal FFT library - fftpack")
819 set(GMX_FFT_FFTPACK 1)
820 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
821 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
822 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
824 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
825 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
826 # MKL has BLAS/LAPACK routines
827 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
828 if(GMX_EXTERNAL_BLAS)
830 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
832 set(BLAS_FIND_QUIETLY ON)
835 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
837 MESSAGE(STATUS "Using internal BLAS library")
838 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
841 endif(GMX_EXTERNAL_BLAS)
842 if(GMX_EXTERNAL_LAPACK)
844 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
845 else(GMX_LAPACK_USER)
846 set(LAPACK_FIND_QUIETLY ON)
849 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
851 MESSAGE(STATUS "Using internal LAPACK library")
852 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
854 endif(GMX_LAPACK_USER)
855 endif(GMX_EXTERNAL_LAPACK)
857 mark_as_advanced(GMX_EXTERNAL_LAPACK)
858 mark_as_advanced(GMX_EXTERNAL_BLAS)
860 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
861 set(GMX_VMD_PLUGIN_PATH)
862 mark_as_advanced(GMX_VMD_PLUGIN_PATH)
865 if(CYGWIN OR NOT WIN32)
866 # Native Windows does not have, nor need dlopen
867 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
868 include(gmxTestdlopen)
869 gmx_test_dlopen(HAVE_DLOPEN)
874 # Test for unsuitable versions of VMD
876 if(VMD_FOUND AND NOT GMX_VMD_PLUGIN_PATH)
877 message(STATUS "Checking for suitable VMD version")
878 exec_program(${VMD_EXECUTABLE}
880 OUTPUT_VARIABLE VMD_HELP
881 RETURN_VALUE VMD_EXEC_RETURN)
883 if(VMD_EXEC_RETURN EQUAL 0)
884 # This is the accepted idiom for subexpression matching, unfortunately
885 string(REGEX REPLACE ".*VMD for .*, version ([0-9]+\\.[0-9]*\\.?[0-9]*).*" "\\1" VMD_VERSION ${VMD_HELP})
886 string(REGEX REPLACE ".*VMD for (.*), version .*" "\\1" VMD_ARCH ${VMD_HELP})
888 if(VMD_VERSION VERSION_LESS "1.8")
889 MESSAGE(WARNING "Found VMD version ${VMD_VERSION}, but GROMACS needs at least 1.8")
890 unset(VMD_EXECUTABLE)
893 message(STATUS "VMD version ${VMD_VERSION} is suitable")
894 if(DEFINED ENV{VMDDIR})
895 # This permits GROMACS to avoid hard-coding a fall-back
896 # path that it can tell right now would be useless.
897 set(GMX_VMD_PLUGIN_PATH "$ENV{VMDDIR}/plugins/${VMD_ARCH}/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
899 set(GMX_VMD_PLUGIN_PATH "/usr/local/lib/vmd/plugins/*/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
910 # so, should we use plug-ins?
911 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
913 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).")
914 endif(NOT VMD_QUIETLY)
915 set(GMX_USE_PLUGINS ON)
916 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
917 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
921 endif(GMX_LOAD_PLUGINS)
922 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
924 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
925 if(NOT CMAKE_CROSSCOMPILING)
926 option(GMX_BUILD_MANPAGES "Build man pages" ON)
928 message(STATUS "Building the man pages is not available when "
929 "cross-compiling the developer version from git")
932 #make sure source package contains all man pages
933 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
934 message(FATAL_ERROR "Man pages are missing from source package.")
937 mark_as_advanced(GMX_BUILD_MANPAGES)
939 # Math and thread libraries must often come after all others when linking...
941 list(APPEND GMX_EXTRA_LIBRARIES m)
945 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
946 "Path to swindirect.h")
947 include_directories(${COREWRAP_INCLUDE_DIR})
950 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
951 # these are set after everything else
952 if (NOT DEFINED GROMACS_C_FLAGS_SET)
953 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
955 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
956 "Flags used by the compiler during all build types" FORCE)
957 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
958 "Flags used by the compiler during all build types" FORCE)
959 set(CMAKE_EXE_LINKER_FLAGS
960 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
961 CACHE STRING "Linker flags" FORCE)
962 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
964 ######################################
965 # Output compiler and CFLAGS used
966 ######################################
967 execute_process(COMMAND ${CMAKE_C_COMPILER} --version RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
968 #try executing just the compiler command if that failed...
970 execute_process(COMMAND ${CMAKE_C_COMPILER} RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
972 string(LENGTH "${CC_VERSION}" len)
974 string(REGEX MATCH "[^\n]*" CC_VERSION "${CC_VERSION}")
977 set(BUILD_COMPILER "@CMAKE_C_COMPILER@ @CMAKE_C_COMPILER_ID@ @CC_VERSION@")
978 set(BUILD_CFLAGS "@CMAKE_C_FLAGS@")
979 if(CMAKE_BUILD_TYPE STREQUAL "Debug")
980 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_DEBUG@")
981 elseif(CMAKE_BUILD_TYPE STREQUAL "Release")
982 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELEASE@")
983 elseif(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")
984 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_MINSIZEREL@")
985 elseif(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo")
986 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELWITHDEBINFO@")
990 ########################################################################
991 # Specify install locations and which subdirectories to process #
992 ########################################################################
993 if (GMX_USE_RELATIVE_INSTALL_PATH)
994 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
995 mark_as_advanced(GMX_INSTALL_PREFIX)
997 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1000 if ( NOT DEFINED GMXLIB )
1003 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1004 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1005 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1006 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1007 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1009 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1011 ##################################################################
1012 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1013 ##################################################################
1014 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1015 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1016 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1017 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1018 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1021 add_subdirectory(share)
1022 add_subdirectory(include)
1023 add_subdirectory(man)
1024 add_subdirectory(src)
1025 add_subdirectory(scripts)
1027 #######################
1029 #######################
1031 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1032 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1034 ###########################
1035 ADD_CUSTOM_TARGET(uninstall
1036 "${CMAKE_COMMAND}" -P
1037 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1038 ###########################
1041 ########################################################################
1043 ########################################################################
1046 mark_as_advanced(BUILD_TESTING)
1049 add_subdirectory(tests)