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 # Allows CPack to act differently for normal tools and mdrun (e.g. because of MPI)
6 set(CPACK_COMPONENT_GROUP_TOOLS_DESCRIPTION "All GROMACS executable tools")
7 set(CPACK_COMPONENT_GROUP_MDRUN_DESCRIPTION "GROMACS executable for running simulations")
9 # override bugs on OS X where Cmake picks gcc (GNU) for C instead of system default cc (Clang).
11 set(CMAKE_C_COMPILER_INIT "cc")
16 mark_as_advanced(DART_ROOT)
18 # PROJECT_VERSION should have the following structure:
19 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
21 # The "-dev" suffix is important to keep because it makes possible to distinguish
22 # between a build from official release and a build from git release branch on a
23 # machine with no git.
25 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
26 set(PROJECT_VERSION "4.6-dev")
27 set(CUSTOM_VERSION_STRING ""
28 CACHE STRING "Custom version string (if empty, use hard-coded default)")
29 mark_as_advanced(CUSTOM_VERSION_STRING)
30 if (CUSTOM_VERSION_STRING)
31 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
32 endif (CUSTOM_VERSION_STRING)
34 # It is a bit irritating, but this has to be set separately for now!
35 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
36 SET(CPACK_PACKAGE_VERSION_MINOR "6")
37 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
39 # The numerical gromacs version. It is 40600 for 4.6.0.
40 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
42 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
43 if(CPACK_PACKAGE_VERSION_PATCH)
45 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
48 # The API version tracks the numerical Gromacs version (for now).
49 # It is potentially different from the Gromacs version in the future, if
50 # the programs/libraries diverge from the presumably more stable API.
51 # The #define GMX_API_VERSION in version.h is set to this value to
52 # provide backward compatibility of software written against the Gromacs API.
53 set(API_VERSION ${NUM_VERSION})
55 # Cmake modules/macros are in a subdirectory to keep this file cleaner
56 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
58 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
59 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
62 if(NOT CMAKE_BUILD_TYPE)
63 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
64 endif(NOT CMAKE_BUILD_TYPE)
68 set(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.")
69 mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH)
71 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
72 set(CPACK_PACKAGE_VENDOR "gromacs.org")
73 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
74 if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
75 set(CPACK_SET_DESTDIR "ON")
77 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
78 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
79 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt")
80 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
81 set(CPACK_SOURCE_IGNORE_FILES ".isreposource;.git;.gitignore")
82 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
83 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
85 #must come after all cpack settings!
88 ########################################################################
89 # Check and warn if cache generated on a different host is being reused
90 ########################################################################
92 execute_process(COMMAND hostname
93 OUTPUT_VARIABLE TMP_HOSTNAME
94 OUTPUT_STRIP_TRAILING_WHITESPACE)
95 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
97 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
98 is being reused! This could lead to inconsitencies; therefore, it is
99 recommended to regenerate the cache!")
101 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
102 "Hostname of the machine where the cache was generated.")
105 ########################################################################
106 # Fix stupid flags on Windows
107 ########################################################################
108 SET(SHARED_LIBS_DEFAULT ON)
109 IF( WIN32 AND NOT CYGWIN)
110 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
111 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
112 SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows
114 IF (GMX_PREFER_STATIC_LIBS)
115 #Only setting Debug and Release flags. Others configurations current not used.
116 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
117 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
118 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
119 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
120 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
121 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
122 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
123 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
126 #Workaround for cmake bug 13174. Replace deprecated options.
127 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
128 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
129 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
131 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
132 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
133 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
134 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
136 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
137 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
142 ########################################################################
143 # User input options #
144 ########################################################################
145 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
146 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
147 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
148 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
149 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
150 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
151 mark_as_advanced(GMX_POWERPC_INVSQRT)
152 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
153 mark_as_advanced(GMX_FAHCORE)
154 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
156 include(gmxDetectAcceleration)
157 if(NOT DEFINED GMX_ACCELERATION)
158 if(CMAKE_CROSSCOMPILING)
159 set(GMX_SUGGESTED_ACCELERATION "None")
160 else(CMAKE_CROSSCOMPILING)
161 gmx_detect_acceleration(GMX_SUGGESTED_ACCELERATION)
162 endif(CMAKE_CROSSCOMPILING)
163 endif(NOT DEFINED GMX_ACCELERATION)
165 set(GMX_ACCELERATION "@GMX_SUGGESTED_ACCELERATION@"
166 CACHE STRING "Accelerated kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
168 set(GMX_FFT_LIBRARY "fftw3"
169 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
170 option(GMX_DISABLE_FFTW_MEASURE
171 "Do not optimize FFTW setups (not needed with SSE)" OFF)
172 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
173 set(GMX_QMMM_PROGRAM "none"
174 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
175 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
176 mark_as_advanced(GMX_BROKEN_CALLOC)
177 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
178 mark_as_advanced(GMX_MPI_IN_PLACE)
179 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
180 mark_as_advanced(GMX_LOAD_PLUGINS)
182 option(GMX_GPU "Enable GPU acceleration" ON)
183 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
185 option(USE_VERSION_H "Generate development version string/information" ON)
186 mark_as_advanced(USE_VERSION_H)
188 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)
190 if(UNIX AND NOT APPLE)
191 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)
192 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
195 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
196 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
198 ######################################################################
200 # these need ot be done early (before further tests).
201 #####################################################################
203 # cmake/Check{C,CXX}CompilerFlag.cmake are lifted from CMake git next
204 # branch (proposed for v2.8.9) to be able to detect invalid options
205 # with the Intel Compilers.
206 # Remove these files from the source tree when a CMake version that
207 # includes the features in question becomes required.
208 include(CheckCCompilerFlag)
209 include(CheckCXXCompilerFlag)
211 # OpenMP check must come before other CFLAGS!
215 #- only set linker flag, if user didn't set them manual
216 #- cmake on windows doesn't support linker flags passed to target_link_libraries
217 # (cmake treats /openmp as \openmp library file) and no openmp linker flags are needed
218 if(NOT (WIN32 AND NOT CYGWIN))
219 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
220 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
221 set(OpenMP_SHARED_LINKER_FLAGS "")
223 if(NOT DEFINED OpenMP_LINKER_FLAGS)
224 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
226 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
227 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
233 "Compiler not supporting OpenMP. This might hurt your performance a lot, "
234 "in particular with GPUs. Try using a different compiler (Intel is good on x86) "
235 "if you can - for now we are proceeding by turning off OpenMP.")
236 set(GMX_OPENMP OFF CACHE STRING "Compiler does not support OpenMP." FORCE)
244 include(gmxGetCompilerVersion)
245 get_compiler_version()
247 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
248 # Detect here whether applying a workaround is needed and will apply it later
249 # on the affected files.
250 include(gmxGCC44O3BugWorkaround)
251 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
253 ########################################################################
254 # Set up binary and library suffixing
255 ########################################################################
256 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
257 set(GMX_LIBS_SUFFIX ""
258 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
259 if (GMX_DEFAULT_SUFFIX)
260 set(GMX_BINARY_SUFFIX "")
261 set(GMX_LIBS_SUFFIX "")
263 set(GMX_BINARY_SUFFIX "_mpi")
264 set(GMX_LIBS_SUFFIX "_mpi")
267 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
268 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
271 set (GMX_BINARY_SUFFIX "-openmm")
272 set (GMX_LIBS_SUFFIX "_openmm")
274 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
275 if (NOT SUFFIX_QUIETLY)
276 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
277 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
278 endif (NOT SUFFIX_QUIETLY)
279 else(GMX_DEFAULT_SUFFIX)
280 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
281 if (NOT SUFFIX_QUIETLY)
282 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
283 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
284 endif (NOT SUFFIX_QUIETLY)
285 endif(GMX_DEFAULT_SUFFIX)
286 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
290 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
292 if(GMX_SOFTWARE_INVSQRT)
293 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
294 endif(GMX_SOFTWARE_INVSQRT)
295 if(GMX_POWERPC_INVSQRT)
296 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
297 endif(GMX_POWERPC_INVSQRT)
299 ########################################################################
300 #Process MPI settings
301 ########################################################################
302 include(gmxManageMPI)
304 #######################################################################
305 # Check for options incompatible with OpenMM build #
306 #######################################################################
308 # we'll use the built-in fft to avoid unnecessary dependencies
309 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
310 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
311 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
312 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
313 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
316 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
319 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
320 set(GMX_THREAD_MPI OFF CACHE BOOL
321 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
322 endif(GMX_THREAD_MPI)
324 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
325 set(GMX_OPENMP OFF CACHE BOOL
326 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
328 if(GMX_SOFTWARE_INVSQRT)
329 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
330 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
331 endif(GMX_SOFTWARE_INVSQRT)
332 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
333 if(NOT GMX_ACCELERATION STREQUAL "NONE")
334 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
335 set(GMX_ACCELERATION "none" CACHE STRING
336 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
339 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
342 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
344 # mark as advanced the unused variables
345 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
346 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
348 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
349 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
353 ########################################################################
354 # Basic system tests (standard libraries, headers, functions, types) #
355 ########################################################################
356 include(CheckIncludeFiles)
357 check_include_files(string.h HAVE_STRING_H)
358 check_include_files(math.h HAVE_MATH_H)
359 check_include_files(limits.h HAVE_LIMITS_H)
360 check_include_files(memory.h HAVE_MEMORY_H)
361 check_include_files(unistd.h HAVE_UNISTD_H)
362 check_include_files(direct.h HAVE_DIRECT_H)
363 check_include_files(pwd.h HAVE_PWD_H)
364 check_include_files(stdint.h HAVE_STDINT_H)
365 check_include_files(stdlib.h HAVE_STDLIB_H)
366 check_include_files(pthread.h HAVE_PTHREAD_H)
367 check_include_files(dirent.h HAVE_DIRENT_H)
368 check_include_files(inttypes.h HAVE_INTTYPES_H)
369 check_include_files(regex.h HAVE_REGEX_H)
370 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
371 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
372 check_include_files(sys/time.h HAVE_SYS_TIME_H)
373 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
374 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
375 check_include_files(io.h HAVE_IO_H)
376 check_include_files(sched.h HAVE_SCHED_H)
378 include(CheckFunctionExists)
379 check_function_exists(strcasecmp HAVE_STRCASECMP)
380 check_function_exists(strdup HAVE_STRDUP)
381 check_function_exists(vprintf HAVE_VPRINTF)
382 check_function_exists(memcmp HAVE_MEMCMP)
383 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
384 check_function_exists(memalign HAVE_MEMALIGN)
385 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
386 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
387 check_function_exists(isnan HAVE_ISNAN)
388 check_function_exists(_isnan HAVE__ISNAN)
389 check_function_exists(fsync HAVE_FSYNC)
390 check_function_exists(_fileno HAVE__FILENO)
391 check_function_exists(fileno HAVE_FILENO)
392 check_function_exists(_commit HAVE__COMMIT)
393 check_function_exists(lstat HAVE_LSTAT)
394 check_function_exists(sigaction HAVE_SIGACTION)
395 check_function_exists(sysconf HAVE_SYSCONF)
396 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
398 include(CheckLibraryExists)
399 check_library_exists(m sqrt "" HAVE_LIBM)
400 check_library_exists(m cbrt "" HAVE_CBRT)
403 include(CheckTypeSize)
405 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
406 check_type_size("int" SIZEOF_INT)
407 check_type_size("long int" SIZEOF_LONG_INT)
408 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
409 check_type_size("off_t" SIZEOF_OFF_T)
410 check_type_size("void *" SIZEOF_VOIDP)
412 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
414 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
415 set(GMX_64_BIT FALSE)
416 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
418 # Check for some basic types that we *need*, so set these to int if they are not present
419 check_type_size(uid_t uid_t)
426 check_type_size(gid_t gid_t)
433 check_type_size(size_t size_t)
440 check_type_size(off_t off_t)
447 include(TestBigEndian)
448 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
453 ########################################################################
454 # Find external packages #
455 ########################################################################
456 if(UNIX AND NOT APPLE)
457 if(GMX_PREFER_STATIC_LIBS)
458 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
459 if(SHARED_LIBS_DEFAULT)
460 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
461 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
462 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
463 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
464 set(SHARED_LIBS_DEFAULT OFF)
469 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
471 option(GMX_XML "Use libxml2 to parse xml files" ON)
473 find_package(LibXml2)
476 include_directories(${LIBXML2_INCLUDE_DIR})
477 set(PKG_XML libxml-2.0)
478 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
483 option(GMX_GSL "Add support for gsl" OFF)
488 include_directories(${GSL_INCLUDE_DIR})
494 option(GMX_X11 "Use X window system" OFF)
497 # X11 includes/libraries are only set in the ngmx subdirectory!
504 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
506 set(THREAD_MPI_LIB thread_mpi)
508 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
509 endif(GMX_THREAD_MPI)
512 set(CUDA_BUILD_EMULATION OFF)
513 find_package(CUDA 3.1 REQUIRED)
514 add_definitions(-DGMX_OPENMM)
515 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
516 set(CUDA_VERBOSE_BUILD ON)
524 message(WARNING "GPU acceleration is not available in double precision, disabled!")
525 set(GMX_GPU OFF CACHE BOOL "Enable GPU acceleration" FORCE)
528 # We support CUDA >=v3.2 on *nix, but <= v4.1 doesn't work with MSVC
530 find_package(CUDA 4.1)
532 find_package(CUDA 3.2)
535 if (NOT EXISTS ${CUDA_TOOLKIT_ROOT_DIR})
536 message(FATAL_ERROR "
537 mdrun supports native GPU acceleration on NVIDIA hardware with compute
538 capability >=2.0. This requires the NVIDIA CUDA library, which was not
539 found; the location can be hinted by setting CUDA_TOOLKIT_ROOT_DIR.
541 CPU or GPU acceleration can be selected at runtime, but if you are
542 sure you can not make use of GPU acceleration, disable it by setting
543 the CMake variable GMX_GPU=OFF.")
548 In order to use GPU acceleration efficiently, mdrun requires OpenMP multithreding.
549 Without OpenMP only a single CPU core per GPU can be used which is suboptimal.
550 Note that with MPI multiple processes can be forced to use a single GPU, but this
551 typically inefficient.")
554 include(gmxManageNvccConfig)
556 # Check whether we can use atomic operations needed for polling wait for GPU
557 # (to avoid the cudaStreamSynchronize + ECC bug).
558 # With thread-MPI testing atomics has already been carried out, but without
559 # thread-MPI we need to invoke the atomics test independently.
560 if (NOT GMX_THREAD_MPI)
561 set(TEST_TMPI_ATOMICS_ONLY ON CACHE INTERNAL
562 "Test only the atomic operations of thread-MPI.")
566 # we need this linker flag in case if we have ld >= 2.22 (typically with gcc 4.5+),
567 # but it's too cumbersome to check the ld version and the flag should not hurt
568 if(CMAKE_COMPILER_IS_GNUCC)
569 set(GROMACS_LINKER_FLAGS "-Wl,--add-needed ${GROMACS_LINKER_FLAGS}")
572 # annoyingly enough, FindCUDA leaves a few variables behind as non-advanced
573 mark_as_advanced(CUDA_BUILD_CUBIN CUDA_BUILD_EMULATION CUDA_SDK_ROOT_DIR CUDA_VERBOSE_BUILD)
577 find_library(ACCELERATE_FRAMEWORK Accelerate)
578 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
585 if(WIN32 AND NOT CYGWIN)
586 set(GMX_NATIVE_WINDOWS 1)
589 # only bother with finding git and using version.h if the source is a git repo
590 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
592 # We need at least git v1.5.3 be able to parse git's date output. If not
593 # found or the version is too small, we can't generate version information.
596 # Find out the git version
597 if(GIT_FOUND AND NOT GIT_VERSION)
598 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
599 OUTPUT_VARIABLE _exec_out
600 OUTPUT_STRIP_TRAILING_WHITESPACE)
601 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
602 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
603 mark_as_advanced(GIT_VERSION)
606 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
607 message("No compatible git version found, won't be able to generate proper development version information.")
608 set(USE_VERSION_H OFF)
612 set(USE_VERSION_H OFF)
615 ########################################################################
616 # Generate development version info for cache
617 ########################################################################
618 # set(GEN_VERSION_INFO_INTERNAL "ON")
619 # include(gmxGenerateVersionString)
621 ########################################################################
622 # Our own GROMACS tests
623 ########################################################################
625 add_definitions( -DHAVE_CONFIG_H )
626 include_directories(${CMAKE_BINARY_DIR}/src)
627 include_directories(${CMAKE_BINARY_DIR}/include)
628 include_directories(${CMAKE_SOURCE_DIR}/include)
630 include(gmxTestInlineASM)
631 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
633 include(gmxSetBuildInformation)
634 gmx_set_build_information()
635 if(BUILD_CPU_FEATURES MATCHES "rdtscp")
636 # The timestep counter headers do not include config.h
637 add_definitions(-DHAVE_RDTSCP)
638 endif(BUILD_CPU_FEATURES MATCHES "rdtscp")
640 include(gmxTestFloatFormat)
641 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
642 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
643 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
645 include(gmxTestLargeFiles)
646 gmx_test_large_files(GMX_LARGEFILES)
647 check_function_exists(fseeko HAVE_FSEEKO)
649 include(gmxTestSignal)
650 gmx_test_sigusr1(HAVE_SIGUSR1)
652 include(gmxTestInline)
653 gmx_test_inline(INLINE_KEYWORD)
655 include(gmxTestRestrict)
656 gmx_test_inline(RESTRICT_KEYWORD)
658 include(gmxTestPipes)
659 gmx_test_pipes(HAVE_PIPES)
661 include(gmxTestIsfinite)
662 gmx_test_isfinite(HAVE_ISFINITE)
663 gmx_test__isfinite(HAVE__ISFINITE)
664 gmx_test__finite(HAVE__FINITE)
667 gmx_test_xdr(GMX_SYSTEM_XDR)
668 if(NOT GMX_SYSTEM_XDR)
669 set(GMX_INTERNAL_XDR 1)
670 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
671 endif(NOT GMX_SYSTEM_XDR)
673 # Process nonbonded accelerated kernels settings
674 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
675 if(${GMX_ACCELERATION} STREQUAL "NONE")
677 elseif(${GMX_ACCELERATION} STREQUAL "SSE2")
679 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
680 if(NOT GNU_SSE2_CFLAG)
681 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
682 endif(NOT GNU_SSE2_CFLAG)
684 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
685 if(NOT GNU_SSE2_CXXFLAG)
686 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
687 endif(NOT GNU_SSE2_CXXFLAG)
689 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
691 # Only test the include after we have tried to add the correct flag for SSE2 support
692 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
694 if(NOT HAVE_EMMINTRIN_H)
695 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
696 endif(NOT HAVE_EMMINTRIN_H)
698 # The user should not be able to set this orthogonally to the acceleration
700 if (NOT ACCELERATION_QUIETLY)
701 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
704 elseif(${GMX_ACCELERATION} STREQUAL "SSE4.1")
706 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
707 if (NOT GNU_SSE4_CFLAG)
708 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
709 endif(NOT GNU_SSE4_CFLAG)
710 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
711 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
712 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
713 # intrinsics when SSE2 support is enabled, so we try that instead.
714 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
715 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
717 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
718 if (NOT GNU_SSE4_CXXFLAG)
719 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
720 endif(NOT GNU_SSE4_CXXFLAG)
721 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
722 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
723 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
724 # intrinsics when SSE2 support is enabled, so we try that instead.
725 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
726 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
728 # This must come after we have added the -msse4.1 flag on some platforms.
729 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
731 if(NOT HAVE_SMMINTRIN_H)
732 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
733 endif(NOT HAVE_SMMINTRIN_H)
735 # The user should not be able to set this orthogonally to the acceleration
736 set(GMX_X86_SSE4_1 1)
738 if (NOT ACCELERATION_QUIETLY)
739 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
742 elseif(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_ACCELERATION} STREQUAL "AVX_256")
744 # Set the AVX compiler flag for both these choices!
746 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
747 if (NOT GNU_AVX_CFLAG)
748 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
749 endif (NOT GNU_AVX_CFLAG)
750 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
751 message(WARNING "No C AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
752 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
754 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
755 if (NOT GNU_AVX_CXXFLAG)
756 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
757 endif (NOT GNU_AVX_CXXFLAG)
758 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
759 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
760 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
762 # Only test the header after we have tried to add the flag for AVX support
763 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
765 if(NOT HAVE_IMMINTRIN_H)
766 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
767 endif(NOT HAVE_IMMINTRIN_H)
769 # AMD says we should include x86intrin.h for FMA support, but MSVC seems to do fine without it, so don't require it.
770 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
772 # The user should not be able to set this orthogonally to the acceleration
773 set(GMX_X86_SSE4_1 1)
776 # But just enable one of the choices internally...
777 if(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA")
778 set(GMX_X86_AVX_128_FMA 1)
779 if (NOT ACCELERATION_QUIETLY)
780 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
783 # If we are not doing AVX_128, it must be AVX_256...
784 set(GMX_X86_AVX_256 1)
785 if (NOT ACCELERATION_QUIETLY)
786 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
790 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
792 # Fortran is temporarily disabled while we push in nbNxN kernels.
793 # We need to fake it a bit here to avoid jenkins build errors!
794 # add_definitions(-DGMX_FORTRAN)
796 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
797 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
798 if (NOT ACCELERATION_QUIETLY)
799 message(STATUS "Configuring for BlueGene")
802 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
803 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
804 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
805 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
806 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
807 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
808 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
809 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
810 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
811 # Access to /etc/passwd is not available on the back end of BlueGene,
812 # despite being detected by CMake. This can cause linker warnings
813 # about harmless things in src/gmxlib/string2.h.
815 # The automatic testing for endianness does not work for the BlueGene cross-compiler
816 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
817 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
818 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
820 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
821 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
822 else(${GMX_ACCELERATION} STREQUAL "NONE")
823 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
824 endif(${GMX_ACCELERATION} STREQUAL "NONE")
825 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
827 if(GMX_FORTRAN OR GMX_POWER6)
829 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).")
830 endif(GMX_THREAD_MPI)
831 enable_language(Fortran)
832 include(FortranCInterface)
833 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
834 if(extra_under_score)
836 endif(extra_under_score)
838 set(prefix "${prefix} ##")
841 set(suffix "## ${suffix}")
843 set(extrasuffix "${suffix}${extrasuffix}")
847 # Don't know if this is needed, but it can't hurt
848 set(extrasuffix "## ${extrasuffix}")
853 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
854 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
856 set(F77_FUNCDEF "${prefix} name ${suffix}")
857 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
859 else(GMX_FORTRAN OR GMX_POWER6)
860 set(F77_FUNCDEF "name ## _")
861 set(F77_FUNCDEF_ "name ## _")
862 endif(GMX_FORTRAN OR GMX_POWER6)
864 # Process QM/MM Settings
865 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
866 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
867 set(GMX_QMMM_GAUSSIAN 1)
868 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
869 set(GMX_QMMM_MOPAC 1)
870 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
871 set(GMX_QMMM_GAMESS 1)
872 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
874 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
876 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
877 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
878 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
880 # Process FFT library settings - if not OpenMM build
881 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
884 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
886 find_package(FFTW 3 COMPONENTS fftw)
888 find_package(FFTW 3 COMPONENTS fftwf)
891 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)!")
892 endif(NOT FFTW_FOUND)
893 include_directories(${FFTW_INCLUDE_DIRS})
894 set(FFT_LIBRARIES ${FFTW_LIBRARIES})
895 set(PKG_FFT "${FFTW_PKG}")
899 if (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
900 message(WARNING "The fftw library found is compiled without SSE support, which makes it slow. Consider recompiling it or contact your admin")
901 endif (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
903 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
904 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
905 find_package(MKL REQUIRED)
906 include_directories(${MKL_INCLUDE_DIR})
907 set(FFT_LIBRARIES ${MKL_LIBRARIES})
908 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
913 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
914 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
915 # set(GMX_FFT_ACML 1)
916 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
917 MESSAGE(STATUS "Using internal FFT library - fftpack")
918 set(GMX_FFT_FFTPACK 1)
919 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
920 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
921 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
923 # enable threaded fftw3 if we've found it
924 if(FFTW3_THREADS OR FFTW3F_THREADS)
925 add_definitions(-DFFT5D_FFTW_THREADS)
928 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
929 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
930 # MKL has BLAS/LAPACK routines
931 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
932 if(GMX_EXTERNAL_BLAS)
934 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
936 set(BLAS_FIND_QUIETLY ON)
939 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
941 MESSAGE(STATUS "Using internal BLAS library")
942 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
945 endif(GMX_EXTERNAL_BLAS)
946 if(GMX_EXTERNAL_LAPACK)
948 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
949 else(GMX_LAPACK_USER)
950 set(LAPACK_FIND_QUIETLY ON)
953 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
955 MESSAGE(STATUS "Using internal LAPACK library")
956 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
958 endif(GMX_LAPACK_USER)
959 endif(GMX_EXTERNAL_LAPACK)
961 mark_as_advanced(GMX_EXTERNAL_LAPACK)
962 mark_as_advanced(GMX_EXTERNAL_BLAS)
964 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
967 if(CYGWIN OR NOT WIN32)
968 # Native Windows does not have, nor need dlopen
969 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
970 include(gmxTestdlopen)
971 gmx_test_dlopen(HAVE_DLOPEN)
974 # so, should we use plug-ins?
975 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
978 "Found the ability to use plug-ins when building shared libaries, "
979 "so will compile to use plug-ins (e.g. to read VMD-supported file "
982 if(NOT GMX_VMD_PLUGIN_PATH)
985 set(GMX_USE_PLUGINS ON)
986 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
987 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
991 endif(GMX_LOAD_PLUGINS)
992 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
994 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
995 if(NOT CMAKE_CROSSCOMPILING)
996 option(GMX_BUILD_MANPAGES "Build man pages" ON)
998 message(STATUS "Building the man pages is not available when "
999 "cross-compiling the developer version from git")
1002 #make sure source package contains all man pages
1003 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1004 message(FATAL_ERROR "Man pages are missing from source package.")
1007 mark_as_advanced(GMX_BUILD_MANPAGES)
1009 # Math and thread libraries must often come after all others when linking...
1011 list(APPEND GMX_EXTRA_LIBRARIES m)
1015 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1016 "Path to swindirect.h")
1017 include_directories(${COREWRAP_INCLUDE_DIR})
1020 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1021 # these are set after everything else
1022 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1023 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1025 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1026 "Flags used by the compiler during all build types" FORCE)
1027 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1028 "Flags used by the compiler during all build types" FORCE)
1029 set(CMAKE_EXE_LINKER_FLAGS
1030 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1031 CACHE STRING "Linker flags for creating executables" FORCE)
1032 set(CMAKE_SHARED_LINKER_FLAGS
1033 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1034 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1035 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1037 ######################################
1038 # Output compiler and CFLAGS used
1039 ######################################
1040 execute_process(COMMAND ${CMAKE_C_COMPILER} --version RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1041 #try executing just the compiler command if that failed...
1043 execute_process(COMMAND ${CMAKE_C_COMPILER} RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1045 string(LENGTH "${CC_VERSION}" len)
1047 string(REGEX MATCH "[^\n]*" CC_VERSION "${CC_VERSION}")
1050 set(BUILD_COMPILER "@CMAKE_C_COMPILER@ @CMAKE_C_COMPILER_ID@ @CC_VERSION@")
1051 set(BUILD_CFLAGS "@CMAKE_C_FLAGS@")
1052 if(CMAKE_BUILD_TYPE STREQUAL "Debug")
1053 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_DEBUG@")
1054 elseif(CMAKE_BUILD_TYPE STREQUAL "Release")
1055 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELEASE@")
1056 elseif(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")
1057 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_MINSIZEREL@")
1058 elseif(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo")
1059 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELWITHDEBINFO@")
1063 ########################################################################
1064 # Specify install locations and which subdirectories to process #
1065 ########################################################################
1066 if (GMX_USE_RELATIVE_INSTALL_PATH)
1067 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1068 mark_as_advanced(GMX_INSTALL_PREFIX)
1070 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1073 if ( NOT DEFINED GMXLIB )
1076 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1077 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1078 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1079 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1080 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1082 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1084 ##################################################################
1085 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1086 ##################################################################
1087 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1088 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1089 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1090 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1091 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1094 add_subdirectory(share)
1095 add_subdirectory(include)
1096 add_subdirectory(src)
1097 add_subdirectory(scripts)
1099 #######################
1101 #######################
1103 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1104 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1106 ###########################
1107 ADD_CUSTOM_TARGET(uninstall
1108 "${CMAKE_COMMAND}" -P
1109 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1110 ###########################
1113 ########################################################################
1115 ########################################################################
1118 mark_as_advanced(BUILD_TESTING)
1121 add_subdirectory(tests)