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.")
578 # we need this linker flag in case if we have ld >= 2.22 (typically with gcc 4.5+),
579 # but it's too cumbersome to check the ld version and the flag should not hurt
580 if(CMAKE_COMPILER_IS_GNUCC)
581 set(GROMACS_LINKER_FLAGS "-Wl,--add-needed ${GROMACS_LINKER_FLAGS}")
584 # Annoyingly enough, FindCUDA leaves a few variables behind as non-advanced.
585 # We need to mark these advanced outside the conditional, otherwise, if the user
586 # tuns GMX_GPU=OFF after a failed cmake pass, these variables will be left behind.
587 mark_as_advanced(CUDA_BUILD_CUBIN CUDA_BUILD_EMULATION CUDA_SDK_ROOT_DIR CUDA_VERBOSE_BUILD)
590 find_library(ACCELERATE_FRAMEWORK Accelerate)
591 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
598 if(WIN32 AND NOT CYGWIN)
599 set(GMX_NATIVE_WINDOWS 1)
602 # only bother with finding git and using version.h if the source is a git repo
603 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
605 # We need at least git v1.5.3 be able to parse git's date output. If not
606 # found or the version is too small, we can't generate version information.
609 # Find out the git version
610 if(GIT_FOUND AND NOT GIT_VERSION)
611 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
612 OUTPUT_VARIABLE _exec_out
613 OUTPUT_STRIP_TRAILING_WHITESPACE)
614 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
615 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
616 mark_as_advanced(GIT_VERSION)
619 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
620 message("No compatible git version found, won't be able to generate proper development version information.")
621 set(USE_VERSION_H OFF)
625 set(USE_VERSION_H OFF)
628 ########################################################################
629 # Generate development version info for cache
630 ########################################################################
631 # set(GEN_VERSION_INFO_INTERNAL "ON")
632 # include(gmxGenerateVersionString)
634 ########################################################################
635 # Our own GROMACS tests
636 ########################################################################
638 add_definitions( -DHAVE_CONFIG_H )
639 include_directories(${CMAKE_BINARY_DIR}/src)
640 include_directories(${CMAKE_BINARY_DIR}/include)
641 include_directories(${CMAKE_SOURCE_DIR}/include)
643 include(gmxTestInlineASM)
644 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
646 include(gmxSetBuildInformation)
647 gmx_set_build_information()
648 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
649 # The timestep counter headers do not include config.h
650 add_definitions(-DHAVE_RDTSCP)
651 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
653 include(gmxTestFloatFormat)
654 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
655 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
656 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
658 include(gmxTestLargeFiles)
659 gmx_test_large_files(GMX_LARGEFILES)
661 include(gmxTestSignal)
662 gmx_test_sigusr1(HAVE_SIGUSR1)
664 include(gmxTestInline)
665 gmx_test_inline(INLINE_KEYWORD)
667 include(gmxTestRestrict)
668 gmx_test_restrict(RESTRICT_KEYWORD)
670 include(gmxTestPipes)
671 gmx_test_pipes(HAVE_PIPES)
673 include(gmxTestIsfinite)
674 gmx_test_isfinite(HAVE_ISFINITE)
675 gmx_test__isfinite(HAVE__ISFINITE)
676 gmx_test__finite(HAVE__FINITE)
679 gmx_test_xdr(GMX_SYSTEM_XDR)
680 if(NOT GMX_SYSTEM_XDR)
681 set(GMX_INTERNAL_XDR 1)
682 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
683 endif(NOT GMX_SYSTEM_XDR)
685 # Process nonbonded accelerated kernels settings
686 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
687 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
689 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
691 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
692 if(NOT GNU_SSE2_CFLAG)
693 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
694 endif(NOT GNU_SSE2_CFLAG)
696 if (CMAKE_CXX_COMPILER_LOADED)
697 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
698 if(NOT GNU_SSE2_CXXFLAG)
699 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
700 endif(NOT GNU_SSE2_CXXFLAG)
703 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
705 # Only test the include after we have tried to add the correct flag for SSE2 support
706 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
708 if(NOT HAVE_EMMINTRIN_H)
709 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
710 endif(NOT HAVE_EMMINTRIN_H)
712 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
713 # The user should not be able to set this orthogonally to the acceleration
715 if (NOT ACCELERATION_QUIETLY)
716 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
719 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
721 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
722 if (NOT GNU_SSE4_CFLAG)
723 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
724 endif(NOT GNU_SSE4_CFLAG)
725 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
726 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
727 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
728 # intrinsics when SSE2 support is enabled, so we try that instead.
729 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
730 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
732 if (CMAKE_CXX_COMPILER_LOADED)
733 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
734 if (NOT GNU_SSE4_CXXFLAG)
735 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
736 endif(NOT GNU_SSE4_CXXFLAG)
737 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
738 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
739 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
740 # intrinsics when SSE2 support is enabled, so we try that instead.
741 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
742 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
745 # This must come after we have added the -msse4.1 flag on some platforms.
746 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
748 if(NOT HAVE_SMMINTRIN_H)
749 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
750 endif(NOT HAVE_SMMINTRIN_H)
752 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
753 # The user should not be able to set this orthogonally to the acceleration
754 set(GMX_X86_SSE4_1 1)
756 if (NOT ACCELERATION_QUIETLY)
757 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
760 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
762 # Set the AVX compiler flag for both these choices!
764 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
765 if (NOT GNU_AVX_CFLAG)
766 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
767 endif (NOT GNU_AVX_CFLAG)
768 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
769 message(WARNING "No C AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
770 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
772 if (CMAKE_CXX_COMPILER_LOADED)
773 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
774 if (NOT GNU_AVX_CXXFLAG)
775 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
776 endif (NOT GNU_AVX_CXXFLAG)
777 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
778 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
779 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
782 # Set the FMA4 flags (MSVC doesn't require any)
783 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
784 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" GROMACS_C_FLAGS)
785 if (NOT GNU_FMA_CFLAG)
786 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or disable AVX_128_FMA for much lower performance.")
787 endif(NOT GNU_FMA_CFLAG)
788 if (CMAKE_CXX_COMPILER_LOADED)
789 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" GROMACS_CXX_FLAGS)
790 if (NOT GNU_FMA_CXXFLAG)
791 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or disable AVX_128_FMA for much lower performance.")
792 endif (NOT GNU_FMA_CXXFLAG)
796 # Only test the header after we have tried to add the flag for AVX support
797 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
799 if(NOT HAVE_IMMINTRIN_H)
800 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
801 endif(NOT HAVE_IMMINTRIN_H)
803 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
804 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
805 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
806 COMPILE_DEFINITIONS "${GROMACS_C_FLAGS}")
808 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
812 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
813 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
814 check_include_file(intrin.h HAVE_INTRIN_H ${GROMACS_C_FLAGS})
816 # The user should not be able to set this orthogonally to the acceleration
817 set(GMX_X86_SSE4_1 1)
820 # But just enable one of the choices internally...
821 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
822 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
823 set(GMX_X86_AVX_128_FMA 1)
824 if (NOT ACCELERATION_QUIETLY)
825 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
828 # If we are not doing AVX_128, it must be AVX_256...
829 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
830 set(GMX_X86_AVX_256 1)
831 if (NOT ACCELERATION_QUIETLY)
832 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
836 elseif(${GMX_CPU_ACCELERATION} STREQUAL "FORTRAN")
838 # Fortran is temporarily disabled while we push in nbNxN kernels.
839 # We need to fake it a bit here to avoid jenkins build errors!
840 # add_definitions(-DGMX_FORTRAN)
842 elseif(${GMX_CPU_ACCELERATION} STREQUAL "BLUEGENE")
843 # GMX_CPU_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
844 if (NOT ACCELERATION_QUIETLY)
845 message(STATUS "Configuring for BlueGene")
848 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
849 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
850 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
851 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
852 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
853 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
854 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
855 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
856 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
857 # Access to /etc/passwd is not available on the back end of BlueGene,
858 # despite being detected by CMake. This can cause linker warnings
859 # about harmless things in src/gmxlib/string2.h.
861 # The automatic testing for endianness does not work for the BlueGene cross-compiler
862 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
863 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
864 elseif(${GMX_CPU_ACCELERATION} STREQUAL "POWER6")
866 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
867 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
868 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
869 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
870 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
871 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
873 if(GMX_FORTRAN OR GMX_POWER6)
875 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).")
876 endif(GMX_THREAD_MPI)
877 enable_language(Fortran)
878 include(FortranCInterface)
879 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
880 if(extra_under_score)
882 endif(extra_under_score)
884 set(prefix "${prefix} ##")
887 set(suffix "## ${suffix}")
889 set(extrasuffix "${suffix}${extrasuffix}")
893 # Don't know if this is needed, but it can't hurt
894 set(extrasuffix "## ${extrasuffix}")
899 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
900 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
902 set(F77_FUNCDEF "${prefix} name ${suffix}")
903 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
905 else(GMX_FORTRAN OR GMX_POWER6)
906 set(F77_FUNCDEF "name ## _")
907 set(F77_FUNCDEF_ "name ## _")
908 endif(GMX_FORTRAN OR GMX_POWER6)
910 # Process QM/MM Settings
911 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
912 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
913 set(GMX_QMMM_GAUSSIAN 1)
914 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
915 set(GMX_QMMM_MOPAC 1)
916 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
917 set(GMX_QMMM_GAMESS 1)
918 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
920 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
922 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
923 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
924 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
926 # Process FFT library settings - if not OpenMM build
927 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
930 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
936 find_package(FFTW COMPONENTS ${FFTW})
937 string(TOUPPER "${FFTW}" FFTW)
938 set(PKG_FFT "${${FFTW}_PKG}")
939 include_directories(${${FFTW}_INCLUDE_DIRS})
940 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
941 if(NOT ${FFTW}_FOUND)
942 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)!")
943 endif(NOT ${FFTW}_FOUND)
947 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
948 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
949 endif (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
951 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
952 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
953 find_package(MKL REQUIRED)
954 include_directories(${MKL_INCLUDE_DIR})
955 set(FFT_LIBRARIES ${MKL_LIBRARIES})
956 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
961 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
962 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
963 # set(GMX_FFT_ACML 1)
964 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
965 MESSAGE(STATUS "Using internal FFT library - fftpack")
966 set(GMX_FFT_FFTPACK 1)
967 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
968 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
969 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
971 # enable threaded fftw3 if we've found it
972 if(FFTW3_THREADS OR FFTW3F_THREADS)
973 add_definitions(-DFFT5D_FFTW_THREADS)
976 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
977 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
978 # MKL has BLAS/LAPACK routines
979 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
980 if(GMX_EXTERNAL_BLAS)
982 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
984 set(BLAS_FIND_QUIETLY ON)
987 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
989 MESSAGE(STATUS "Using internal BLAS library")
990 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
993 endif(GMX_EXTERNAL_BLAS)
994 if(GMX_EXTERNAL_LAPACK)
996 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
997 else(GMX_LAPACK_USER)
998 set(LAPACK_FIND_QUIETLY ON)
1001 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
1003 MESSAGE(STATUS "Using internal LAPACK library")
1004 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
1006 endif(GMX_LAPACK_USER)
1007 endif(GMX_EXTERNAL_LAPACK)
1009 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1010 mark_as_advanced(GMX_EXTERNAL_BLAS)
1012 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1014 if(GMX_LOAD_PLUGINS)
1015 if(CYGWIN OR NOT WIN32)
1016 # Native Windows does not have, nor need dlopen
1017 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1018 include(gmxTestdlopen)
1019 gmx_test_dlopen(HAVE_DLOPEN)
1022 # so, should we use plug-ins?
1023 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1026 "Found the ability to use plug-ins when building shared libaries, "
1027 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1030 if(NOT GMX_VMD_PLUGIN_PATH)
1033 set(GMX_USE_PLUGINS ON)
1034 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1035 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1039 endif(GMX_LOAD_PLUGINS)
1040 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1042 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1043 if(NOT CMAKE_CROSSCOMPILING)
1044 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1046 message(STATUS "Building the man pages is not available when "
1047 "cross-compiling the developer version from git")
1050 #make sure source package contains all man pages
1051 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1052 message(FATAL_ERROR "Man pages are missing from source package.")
1055 mark_as_advanced(GMX_BUILD_MANPAGES)
1057 # Math and thread libraries must often come after all others when linking...
1059 list(APPEND GMX_EXTRA_LIBRARIES m)
1063 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1064 "Path to swindirect.h")
1065 include_directories(${COREWRAP_INCLUDE_DIR})
1068 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1069 # these are set after everything else
1070 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1071 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1073 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1074 "Flags used by the compiler during all build types" FORCE)
1075 if (CMAKE_CXX_COMPILER_LOADED)
1076 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1077 "Flags used by the compiler during all build types" FORCE)
1079 set(CMAKE_EXE_LINKER_FLAGS
1080 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1081 CACHE STRING "Linker flags for creating executables" FORCE)
1082 set(CMAKE_SHARED_LINKER_FLAGS
1083 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1084 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1085 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1088 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1089 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1090 unset(OpenMP_C_FLAGS CACHE)
1091 unset(OpenMP_CXX_FLAGS CACHE)
1092 unset(OpenMP_LINKER_FLAGS CACHE)
1093 unset(OpenMP_SHARED_LINKER_FLAGS)
1095 ######################################
1096 # Output compiler and CFLAGS used
1097 ######################################
1098 execute_process(COMMAND ${CMAKE_C_COMPILER} --version RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1099 #try executing just the compiler command if that failed...
1101 execute_process(COMMAND ${CMAKE_C_COMPILER} RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1103 string(LENGTH "${CC_VERSION}" len)
1105 string(REGEX MATCH "[^\n]+" CC_VERSION "${CC_VERSION}")
1108 set(BUILD_COMPILER "@CMAKE_C_COMPILER@ @CMAKE_C_COMPILER_ID@ @CC_VERSION@")
1109 set(BUILD_CFLAGS "@CMAKE_C_FLAGS@")
1110 if(CMAKE_BUILD_TYPE STREQUAL "Debug")
1111 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_DEBUG@")
1112 elseif(CMAKE_BUILD_TYPE STREQUAL "Release")
1113 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELEASE@")
1114 elseif(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")
1115 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_MINSIZEREL@")
1116 elseif(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo")
1117 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELWITHDEBINFO@")
1121 ########################################################################
1122 # Specify install locations and which subdirectories to process #
1123 ########################################################################
1124 if (GMX_USE_RELATIVE_INSTALL_PATH)
1125 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1126 mark_as_advanced(GMX_INSTALL_PREFIX)
1128 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1131 if ( NOT DEFINED GMXLIB )
1134 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1135 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1136 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1137 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1138 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1140 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1142 ##################################################################
1143 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1144 ##################################################################
1145 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1146 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1147 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1148 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1149 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1152 #COPYING file: Only necessary for binary distributions.
1153 #Simpler to always install.
1154 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1156 add_subdirectory(share)
1157 add_subdirectory(include)
1158 add_subdirectory(src)
1159 add_subdirectory(scripts)
1161 #######################
1163 #######################
1165 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1166 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1168 ###########################
1169 ADD_CUSTOM_TARGET(uninstall
1170 "${CMAKE_COMMAND}" -P
1171 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1172 ###########################
1175 ########################################################################
1177 ########################################################################
1180 mark_as_advanced(BUILD_TESTING)
1183 add_subdirectory(tests)