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 "${CMAKE_SOURCE_DIR}/COPYING")
80 set(CPACK_RESOURCE_FILE_README "${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};/;${CMAKE_BINARY_DIR}/man;man")
84 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
86 #must come after all cpack settings!
89 ########################################################################
90 # Check and warn if cache generated on a different host is being reused
91 ########################################################################
93 execute_process(COMMAND hostname
94 OUTPUT_VARIABLE TMP_HOSTNAME
95 OUTPUT_STRIP_TRAILING_WHITESPACE)
96 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
98 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
99 is being reused! This could lead to inconsitencies; therefore, it is
100 recommended to regenerate the cache!")
102 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
103 "Hostname of the machine where the cache was generated.")
106 ########################################################################
107 # User input options - enable C++ - before any CXX flags are changed #
108 ########################################################################
109 option(GMX_GPU "Enable GPU acceleration" ON)
110 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
111 option(GMX_FORCE_CXX "Enable C++ compilation even if not necessary" OFF)
112 mark_as_advanced(GMX_FORCE_CXX)
113 if(GMX_GPU OR GMX_OPENMM OR GMX_FORCE_CXX)
116 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
118 ########################################################################
119 # Fix stupid flags on Windows
120 ########################################################################
121 SET(SHARED_LIBS_DEFAULT ON)
122 IF( WIN32 AND NOT CYGWIN)
123 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
124 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
125 SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows
127 IF (GMX_PREFER_STATIC_LIBS)
128 #Only setting Debug and Release flags. Others configurations current not used.
129 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
130 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
131 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
132 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
133 if(CMAKE_CXX_COMPILER_LOADED)
134 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
135 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
136 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
137 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
141 #Workaround for cmake bug 13174. Replace deprecated options.
142 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
143 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
144 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
146 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" AND CMAKE_CXX_COMPILER_LOADED)
147 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
148 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
149 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
151 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
152 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
157 ########################################################################
158 # User input options #
159 ########################################################################
160 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
161 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
162 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
163 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
164 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
165 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
166 mark_as_advanced(GMX_POWERPC_INVSQRT)
167 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
168 mark_as_advanced(GMX_FAHCORE)
170 include(gmxDetectAcceleration)
171 if(NOT DEFINED GMX_CPU_ACCELERATION)
172 if(CMAKE_CROSSCOMPILING)
173 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
174 else(CMAKE_CROSSCOMPILING)
175 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
176 endif(CMAKE_CROSSCOMPILING)
177 endif(NOT DEFINED GMX_CPU_ACCELERATION)
179 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
180 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
182 set(GMX_FFT_LIBRARY "fftw3"
183 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
184 option(GMX_DISABLE_FFTW_MEASURE
185 "Do not optimize FFTW setups (not needed with SSE)" OFF)
186 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
187 set(GMX_QMMM_PROGRAM "none"
188 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
189 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
190 mark_as_advanced(GMX_BROKEN_CALLOC)
191 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
192 mark_as_advanced(GMX_MPI_IN_PLACE)
193 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
194 mark_as_advanced(GMX_LOAD_PLUGINS)
196 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
198 option(USE_VERSION_H "Generate development version string/information" ON)
199 mark_as_advanced(USE_VERSION_H)
201 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)
204 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static archives (not available on non-*nix platforms and it will only work if static versions of external dependencies are available and found)!" OFF)
205 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
208 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
209 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
211 ######################################################################
213 # These need to be done early (before further tests).
214 #####################################################################
216 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
217 # are used with permission from CMake v2.8.9 so that GROMACS can detect
218 # invalid options with the Intel Compilers.
219 # These files should be removed from the source tree when a CMake version that
220 # includes the features in question becomes required for building GROMACS.
221 include(CheckCCompilerFlag)
222 if(CMAKE_CXX_COMPILER_LOADED)
223 include(CheckCXXCompilerFlag)
226 # OpenMP check must come before other CFLAGS!
230 # CMake on Windows doesn't support linker flags passed to target_link_libraries
231 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
232 if(NOT (WIN32 AND NOT CYGWIN))
233 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
234 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
235 set(OpenMP_SHARED_LINKER_FLAGS "")
237 # Only set a linker flag if the user didn't set them manually
238 if(NOT DEFINED OpenMP_LINKER_FLAGS)
239 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
241 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
242 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
248 "The compiler you are using does not support OpenMP parallelism. This might hurt your performance a lot, in particular with GPUs. Try using a more recent version, or a different compiler. For now, we are proceeding by turning off OpenMP.")
249 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
257 include(gmxGetCompilerVersion)
258 get_compiler_version()
260 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
261 # Detect here whether applying a workaround is needed and will apply it later
262 # on the affected files.
263 include(gmxGCC44O3BugWorkaround)
264 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
266 ########################################################################
267 # Set up binary and library suffixing
268 ########################################################################
269 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
270 set(GMX_LIBS_SUFFIX ""
271 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
272 if (GMX_DEFAULT_SUFFIX)
273 set(GMX_BINARY_SUFFIX "")
274 set(GMX_LIBS_SUFFIX "")
276 set(GMX_BINARY_SUFFIX "_mpi")
277 set(GMX_LIBS_SUFFIX "_mpi")
280 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
281 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
284 set (GMX_BINARY_SUFFIX "-openmm")
285 set (GMX_LIBS_SUFFIX "_openmm")
287 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
288 if (NOT SUFFIX_QUIETLY)
289 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
290 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
291 endif (NOT SUFFIX_QUIETLY)
292 else(GMX_DEFAULT_SUFFIX)
293 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
294 if (NOT SUFFIX_QUIETLY)
295 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
296 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
297 endif (NOT SUFFIX_QUIETLY)
298 endif(GMX_DEFAULT_SUFFIX)
299 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
303 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
305 if(GMX_SOFTWARE_INVSQRT)
306 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
307 endif(GMX_SOFTWARE_INVSQRT)
308 if(GMX_POWERPC_INVSQRT)
309 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
310 endif(GMX_POWERPC_INVSQRT)
312 ########################################################################
313 #Process MPI settings
314 ########################################################################
315 include(gmxManageMPI)
317 #######################################################################
318 # Check for options incompatible with OpenMM build #
319 #######################################################################
321 # we'll use the built-in fft to avoid unnecessary dependencies
322 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
323 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
324 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
325 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
326 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
329 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
332 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
333 set(GMX_THREAD_MPI OFF CACHE BOOL
334 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
335 endif(GMX_THREAD_MPI)
337 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
338 set(GMX_OPENMP OFF CACHE BOOL
339 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
341 if(GMX_SOFTWARE_INVSQRT)
342 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
343 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
344 endif(GMX_SOFTWARE_INVSQRT)
345 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
346 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
347 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
348 set(GMX_CPU_ACCELERATION "None" CACHE STRING
349 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
352 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
355 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
357 # mark as advanced the unused variables
358 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
359 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
361 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
362 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
366 ########################################################################
367 # Basic system tests (standard libraries, headers, functions, types) #
368 ########################################################################
369 include(CheckIncludeFiles)
370 check_include_files(string.h HAVE_STRING_H)
371 check_include_files(math.h HAVE_MATH_H)
372 check_include_files(limits.h HAVE_LIMITS_H)
373 check_include_files(memory.h HAVE_MEMORY_H)
374 check_include_files(unistd.h HAVE_UNISTD_H)
375 check_include_files(direct.h HAVE_DIRECT_H)
376 check_include_files(pwd.h HAVE_PWD_H)
377 check_include_files(stdint.h HAVE_STDINT_H)
378 check_include_files(stdlib.h HAVE_STDLIB_H)
379 check_include_files(pthread.h HAVE_PTHREAD_H)
380 check_include_files(dirent.h HAVE_DIRENT_H)
381 check_include_files(inttypes.h HAVE_INTTYPES_H)
382 check_include_files(regex.h HAVE_REGEX_H)
383 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
384 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
385 check_include_files(sys/time.h HAVE_SYS_TIME_H)
386 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
387 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
388 check_include_files(io.h HAVE_IO_H)
389 check_include_files(sched.h HAVE_SCHED_H)
391 include(CheckFunctionExists)
392 check_function_exists(strcasecmp HAVE_STRCASECMP)
393 check_function_exists(strdup HAVE_STRDUP)
394 check_function_exists(vprintf HAVE_VPRINTF)
395 check_function_exists(memcmp HAVE_MEMCMP)
396 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
397 check_function_exists(memalign HAVE_MEMALIGN)
398 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
399 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
400 check_function_exists(isnan HAVE_ISNAN)
401 check_function_exists(_isnan HAVE__ISNAN)
402 check_function_exists(fsync HAVE_FSYNC)
403 check_function_exists(_fileno HAVE__FILENO)
404 check_function_exists(fileno HAVE_FILENO)
405 check_function_exists(_commit HAVE__COMMIT)
406 check_function_exists(lstat HAVE_LSTAT)
407 check_function_exists(sigaction HAVE_SIGACTION)
408 check_function_exists(sysconf HAVE_SYSCONF)
409 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
410 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
411 check_function_exists(rsqrt HAVE_RSQRT)
412 check_function_exists(rsqrtf HAVE_RSQRTF)
413 check_function_exists(sqrtf HAVE_SQRTF)
415 include(CheckLibraryExists)
416 check_library_exists(m sqrt "" HAVE_LIBM)
417 check_library_exists(m cbrt "" HAVE_CBRT)
420 include(CheckTypeSize)
422 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
423 check_type_size("int" SIZEOF_INT)
424 check_type_size("long int" SIZEOF_LONG_INT)
425 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
426 check_type_size("off_t" SIZEOF_OFF_T)
427 check_type_size("void *" SIZEOF_VOIDP)
429 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
431 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
432 set(GMX_64_BIT FALSE)
433 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
435 # Check for some basic types that we *need*, so set these to int if they are not present
436 check_type_size(uid_t uid_t)
443 check_type_size(gid_t gid_t)
450 check_type_size(size_t size_t)
457 check_type_size(off_t off_t)
464 include(TestBigEndian)
465 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
470 ########################################################################
471 # Find external packages #
472 ########################################################################
474 if(GMX_PREFER_STATIC_LIBS)
475 # On Linux .a is the static library suffix, on Mac OS X .lib can also
476 # be used, so we'll add both to the preference list.
477 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
478 if(SHARED_LIBS_DEFAULT)
479 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
480 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
481 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
482 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
483 set(SHARED_LIBS_DEFAULT OFF)
488 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
490 option(GMX_GSL "Add support for gsl" OFF)
495 include_directories(${GSL_INCLUDE_DIR})
501 option(GMX_X11 "Use X window system" OFF)
504 # X11 includes/libraries are only set in the ngmx subdirectory!
511 set(THREAD_MPI_LIB thread_mpi)
513 tmpi_get_source_list(THREAD_MPI_SRC)
514 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
517 tmpi_get_source_list(THREAD_MPI_SRC NOMPI)
518 endif(GMX_THREAD_MPI)
521 set(CUDA_BUILD_EMULATION OFF)
522 find_package(CUDA 3.1 REQUIRED)
523 add_definitions(-DGMX_OPENMM)
524 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
525 set(CUDA_VERBOSE_BUILD ON)
533 message(WARNING "GPU acceleration is not available in double precision, disabled!")
534 set(GMX_GPU OFF CACHE BOOL "Enable GPU acceleration" FORCE)
540 # We support CUDA >=v3.2 on *nix, but <= v4.1 doesn't work with MSVC
542 find_package(CUDA 4.1)
544 find_package(CUDA 3.2)
547 if (NOT EXISTS ${CUDA_TOOLKIT_ROOT_DIR})
548 message(FATAL_ERROR "
549 mdrun supports native GPU acceleration on NVIDIA hardware with compute
550 capability >=2.0. This requires the NVIDIA CUDA library, which was not
551 found; the location can be hinted by setting CUDA_TOOLKIT_ROOT_DIR.
553 CPU or GPU acceleration can be selected at runtime, but if you are
554 sure you can not make use of GPU acceleration, disable it by setting
555 the CMake variable GMX_GPU=OFF.")
560 In order to use GPU acceleration efficiently, mdrun requires OpenMP multithreding.
561 Without OpenMP only a single CPU core per GPU can be used which is suboptimal.
562 Note that with MPI multiple processes can be forced to use a single GPU, but this
563 typically inefficient.")
566 include(gmxManageNvccConfig)
568 # Check whether we can use atomic operations needed for polling wait for GPU
569 # (to avoid the cudaStreamSynchronize + ECC bug).
570 # With thread-MPI testing atomics has already been carried out, but without
571 # thread-MPI we need to invoke the atomics test independently.
572 if (NOT GMX_THREAD_MPI)
573 set(TEST_TMPI_ATOMICS_ONLY ON CACHE INTERNAL
574 "Test only the atomic operations of thread-MPI.")
579 # Annoyingly enough, FindCUDA leaves a few variables behind as non-advanced.
580 # We need to mark these advanced outside the conditional, otherwise, if the user
581 # tuns GMX_GPU=OFF after a failed cmake pass, these variables will be left behind.
582 mark_as_advanced(CUDA_BUILD_CUBIN CUDA_BUILD_EMULATION CUDA_SDK_ROOT_DIR CUDA_VERBOSE_BUILD)
585 find_library(ACCELERATE_FRAMEWORK Accelerate)
586 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
593 if(WIN32 AND NOT CYGWIN)
594 set(GMX_NATIVE_WINDOWS 1)
597 # only bother with finding git and using version.h if the source is a git repo
598 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
600 # We need at least git v1.5.3 be able to parse git's date output. If not
601 # found or the version is too small, we can't generate version information.
604 # Find out the git version
605 if(GIT_FOUND AND NOT GIT_VERSION)
606 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
607 OUTPUT_VARIABLE _exec_out
608 OUTPUT_STRIP_TRAILING_WHITESPACE)
609 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
610 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
611 mark_as_advanced(GIT_VERSION)
614 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
615 message("No compatible git version found, won't be able to generate proper development version information.")
616 set(USE_VERSION_H OFF)
620 set(USE_VERSION_H OFF)
623 ########################################################################
624 # Generate development version info for cache
625 ########################################################################
626 # set(GEN_VERSION_INFO_INTERNAL "ON")
627 # include(gmxGenerateVersionString)
629 ########################################################################
630 # Our own GROMACS tests
631 ########################################################################
633 add_definitions( -DHAVE_CONFIG_H )
634 include_directories(${CMAKE_BINARY_DIR}/src)
635 include_directories(${CMAKE_BINARY_DIR}/include)
636 include_directories(${CMAKE_SOURCE_DIR}/include)
638 include(gmxTestInlineASM)
639 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
641 include(gmxSetBuildInformation)
642 gmx_set_build_information()
643 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
644 # The timestep counter headers do not include config.h
645 add_definitions(-DHAVE_RDTSCP)
646 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
648 include(gmxTestFloatFormat)
649 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
650 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
651 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
653 include(gmxTestLargeFiles)
654 gmx_test_large_files(GMX_LARGEFILES)
656 include(gmxTestSignal)
657 gmx_test_sigusr1(HAVE_SIGUSR1)
659 include(gmxTestInline)
660 gmx_test_inline(INLINE_KEYWORD)
662 include(gmxTestRestrict)
663 gmx_test_restrict(RESTRICT_KEYWORD)
665 include(gmxTestPipes)
666 gmx_test_pipes(HAVE_PIPES)
668 include(gmxTestIsfinite)
669 gmx_test_isfinite(HAVE_ISFINITE)
670 gmx_test__isfinite(HAVE__ISFINITE)
671 gmx_test__finite(HAVE__FINITE)
674 gmx_test_xdr(GMX_SYSTEM_XDR)
675 if(NOT GMX_SYSTEM_XDR)
676 set(GMX_INTERNAL_XDR 1)
677 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
678 endif(NOT GMX_SYSTEM_XDR)
680 # Process nonbonded accelerated kernels settings
681 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
682 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
684 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
686 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
687 if(NOT GNU_SSE2_CFLAG)
688 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
689 endif(NOT GNU_SSE2_CFLAG)
691 if (CMAKE_CXX_COMPILER_LOADED)
692 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
693 if(NOT GNU_SSE2_CXXFLAG)
694 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
695 endif(NOT GNU_SSE2_CXXFLAG)
698 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
700 # Only test the include after we have tried to add the correct flag for SSE2 support
701 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
703 if(NOT HAVE_EMMINTRIN_H)
704 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
705 endif(NOT HAVE_EMMINTRIN_H)
707 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
708 # The user should not be able to set this orthogonally to the acceleration
710 if (NOT ACCELERATION_QUIETLY)
711 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
714 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
716 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
717 if (NOT GNU_SSE4_CFLAG)
718 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
719 endif(NOT GNU_SSE4_CFLAG)
720 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
721 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
722 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
723 # intrinsics when SSE2 support is enabled, so we try that instead.
724 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
725 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
727 if (CMAKE_CXX_COMPILER_LOADED)
728 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
729 if (NOT GNU_SSE4_CXXFLAG)
730 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
731 endif(NOT GNU_SSE4_CXXFLAG)
732 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
733 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
734 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
735 # intrinsics when SSE2 support is enabled, so we try that instead.
736 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
737 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
740 # This must come after we have added the -msse4.1 flag on some platforms.
741 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
743 if(NOT HAVE_SMMINTRIN_H)
744 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
745 endif(NOT HAVE_SMMINTRIN_H)
747 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
748 # The user should not be able to set this orthogonally to the acceleration
749 set(GMX_X86_SSE4_1 1)
751 if (NOT ACCELERATION_QUIETLY)
752 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
755 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
757 # Set the AVX compiler flag for both these choices!
759 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
760 if (NOT GNU_AVX_CFLAG)
761 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
762 endif (NOT GNU_AVX_CFLAG)
763 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
764 message(WARNING "No C AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
765 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
767 if (CMAKE_CXX_COMPILER_LOADED)
768 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
769 if (NOT GNU_AVX_CXXFLAG)
770 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
771 endif (NOT GNU_AVX_CXXFLAG)
772 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
773 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
774 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
777 # Set the FMA4 flags (MSVC doesn't require any)
778 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
779 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" GROMACS_C_FLAGS)
780 if (NOT GNU_FMA_CFLAG)
781 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or disable AVX_128_FMA for much lower performance.")
782 endif(NOT GNU_FMA_CFLAG)
783 if (CMAKE_CXX_COMPILER_LOADED)
784 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" GROMACS_CXX_FLAGS)
785 if (NOT GNU_FMA_CXXFLAG)
786 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or disable AVX_128_FMA for much lower performance.")
787 endif (NOT GNU_FMA_CXXFLAG)
791 # Only test the header after we have tried to add the flag for AVX support
792 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
794 if(NOT HAVE_IMMINTRIN_H)
795 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
796 endif(NOT HAVE_IMMINTRIN_H)
798 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
799 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
800 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
801 COMPILE_DEFINITIONS "${GROMACS_C_FLAGS}")
803 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
807 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
808 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
809 check_include_file(intrin.h HAVE_INTRIN_H ${GROMACS_C_FLAGS})
811 # The user should not be able to set this orthogonally to the acceleration
812 set(GMX_X86_SSE4_1 1)
815 # But just enable one of the choices internally...
816 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
817 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
818 set(GMX_X86_AVX_128_FMA 1)
819 if (NOT ACCELERATION_QUIETLY)
820 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
823 # If we are not doing AVX_128, it must be AVX_256...
824 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
825 set(GMX_X86_AVX_256 1)
826 if (NOT ACCELERATION_QUIETLY)
827 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
831 elseif(${GMX_CPU_ACCELERATION} STREQUAL "FORTRAN")
833 # Fortran is temporarily disabled while we push in nbNxN kernels.
834 # We need to fake it a bit here to avoid jenkins build errors!
835 # add_definitions(-DGMX_FORTRAN)
837 elseif(${GMX_CPU_ACCELERATION} STREQUAL "BLUEGENE")
838 # GMX_CPU_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
839 if (NOT ACCELERATION_QUIETLY)
840 message(STATUS "Configuring for BlueGene")
843 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
844 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
845 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
846 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
847 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
848 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
849 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
850 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
851 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
852 # Access to /etc/passwd is not available on the back end of BlueGene,
853 # despite being detected by CMake. This can cause linker warnings
854 # about harmless things in src/gmxlib/string2.h.
856 # The automatic testing for endianness does not work for the BlueGene cross-compiler
857 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
858 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
859 elseif(${GMX_CPU_ACCELERATION} STREQUAL "POWER6")
861 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
862 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
863 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
864 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
865 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
866 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
868 if(GMX_FORTRAN OR GMX_POWER6)
870 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).")
871 endif(GMX_THREAD_MPI)
872 enable_language(Fortran)
873 include(FortranCInterface)
874 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
875 if(extra_under_score)
877 endif(extra_under_score)
879 set(prefix "${prefix} ##")
882 set(suffix "## ${suffix}")
884 set(extrasuffix "${suffix}${extrasuffix}")
888 # Don't know if this is needed, but it can't hurt
889 set(extrasuffix "## ${extrasuffix}")
894 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
895 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
897 set(F77_FUNCDEF "${prefix} name ${suffix}")
898 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
900 else(GMX_FORTRAN OR GMX_POWER6)
901 set(F77_FUNCDEF "name ## _")
902 set(F77_FUNCDEF_ "name ## _")
903 endif(GMX_FORTRAN OR GMX_POWER6)
905 # Process QM/MM Settings
906 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
907 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
908 set(GMX_QMMM_GAUSSIAN 1)
909 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
910 set(GMX_QMMM_MOPAC 1)
911 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
912 set(GMX_QMMM_GAMESS 1)
913 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
915 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
917 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
918 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
919 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
921 # Process FFT library settings - if not OpenMM build
922 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
925 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
931 find_package(FFTW COMPONENTS ${FFTW})
932 string(TOUPPER "${FFTW}" FFTW)
933 set(PKG_FFT "${${FFTW}_PKG}")
934 include_directories(${${FFTW}_INCLUDE_DIRS})
935 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
936 if(NOT ${FFTW}_FOUND)
937 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)!")
938 endif(NOT ${FFTW}_FOUND)
942 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
943 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
944 endif (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
946 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
947 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
948 find_package(MKL REQUIRED)
949 include_directories(${MKL_INCLUDE_DIR})
950 set(FFT_LIBRARIES ${MKL_LIBRARIES})
951 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
956 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
957 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
958 # set(GMX_FFT_ACML 1)
959 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
960 MESSAGE(STATUS "Using internal FFT library - fftpack")
961 set(GMX_FFT_FFTPACK 1)
962 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
963 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
964 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
966 # enable threaded fftw3 if we've found it
967 if(FFTW3_THREADS OR FFTW3F_THREADS)
968 add_definitions(-DFFT5D_FFTW_THREADS)
971 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
972 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
973 # MKL has BLAS/LAPACK routines
974 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
975 if(GMX_EXTERNAL_BLAS)
977 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
979 set(BLAS_FIND_QUIETLY ON)
982 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
984 MESSAGE(STATUS "Using internal BLAS library")
985 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
988 endif(GMX_EXTERNAL_BLAS)
989 if(GMX_EXTERNAL_LAPACK)
991 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
992 else(GMX_LAPACK_USER)
993 set(LAPACK_FIND_QUIETLY ON)
996 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
998 MESSAGE(STATUS "Using internal LAPACK library")
999 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
1001 endif(GMX_LAPACK_USER)
1002 endif(GMX_EXTERNAL_LAPACK)
1004 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1005 mark_as_advanced(GMX_EXTERNAL_BLAS)
1007 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1009 if(GMX_LOAD_PLUGINS)
1010 if(CYGWIN OR NOT WIN32)
1011 # Native Windows does not have, nor need dlopen
1012 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1013 include(gmxTestdlopen)
1014 gmx_test_dlopen(HAVE_DLOPEN)
1017 # so, should we use plug-ins?
1018 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1021 "Found the ability to use plug-ins when building shared libaries, "
1022 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1025 if(NOT GMX_VMD_PLUGIN_PATH)
1028 set(GMX_USE_PLUGINS ON)
1029 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1030 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1034 endif(GMX_LOAD_PLUGINS)
1035 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1037 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1038 if(NOT CMAKE_CROSSCOMPILING)
1039 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1041 message(STATUS "Building the man pages is not available when "
1042 "cross-compiling the developer version from git")
1045 #make sure source package contains all man pages
1046 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1047 message(FATAL_ERROR "Man pages are missing from source package.")
1050 mark_as_advanced(GMX_BUILD_MANPAGES)
1052 # Math and thread libraries must often come after all others when linking...
1054 list(APPEND GMX_EXTRA_LIBRARIES m)
1058 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1059 "Path to swindirect.h")
1060 include_directories(${COREWRAP_INCLUDE_DIR})
1063 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1064 # these are set after everything else
1065 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1066 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1068 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1069 "Flags used by the compiler during all build types" FORCE)
1070 if (CMAKE_CXX_COMPILER_LOADED)
1071 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1072 "Flags used by the compiler during all build types" FORCE)
1074 set(CMAKE_EXE_LINKER_FLAGS
1075 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1076 CACHE STRING "Linker flags for creating executables" FORCE)
1077 set(CMAKE_SHARED_LINKER_FLAGS
1078 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1079 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1080 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1083 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1084 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1085 unset(OpenMP_C_FLAGS CACHE)
1086 unset(OpenMP_CXX_FLAGS CACHE)
1087 unset(OpenMP_LINKER_FLAGS CACHE)
1088 unset(OpenMP_SHARED_LINKER_FLAGS)
1090 ######################################
1091 # Output compiler and CFLAGS used
1092 ######################################
1093 execute_process(COMMAND ${CMAKE_C_COMPILER} --version RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1094 #try executing just the compiler command if that failed...
1096 execute_process(COMMAND ${CMAKE_C_COMPILER} RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1098 string(LENGTH "${CC_VERSION}" len)
1100 string(REGEX MATCH "[^\n]+" CC_VERSION "${CC_VERSION}")
1103 set(BUILD_COMPILER "@CMAKE_C_COMPILER@ @CMAKE_C_COMPILER_ID@ @CC_VERSION@")
1104 set(BUILD_CFLAGS "@CMAKE_C_FLAGS@")
1105 if(CMAKE_BUILD_TYPE STREQUAL "Debug")
1106 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_DEBUG@")
1107 elseif(CMAKE_BUILD_TYPE STREQUAL "Release")
1108 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELEASE@")
1109 elseif(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")
1110 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_MINSIZEREL@")
1111 elseif(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo")
1112 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELWITHDEBINFO@")
1116 ########################################################################
1117 # Specify install locations and which subdirectories to process #
1118 ########################################################################
1119 if (GMX_USE_RELATIVE_INSTALL_PATH)
1120 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1121 mark_as_advanced(GMX_INSTALL_PREFIX)
1123 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1126 if ( NOT DEFINED GMXLIB )
1129 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1130 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1131 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1132 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1133 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1135 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1137 ##################################################################
1138 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1139 ##################################################################
1140 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1141 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1142 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1143 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1144 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1147 #COPYING file: Only necessary for binary distributions.
1148 #Simpler to always install.
1149 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1151 add_subdirectory(share)
1152 add_subdirectory(include)
1153 add_subdirectory(src)
1154 add_subdirectory(scripts)
1156 #######################
1158 #######################
1160 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1161 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1163 ###########################
1164 ADD_CUSTOM_TARGET(uninstall
1165 "${CMAKE_COMMAND}" -P
1166 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1167 ###########################
1170 ########################################################################
1172 ########################################################################
1175 mark_as_advanced(BUILD_TESTING)
1178 add_subdirectory(tests)