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 include(gmxBuildTypeReference)
64 if(NOT CMAKE_BUILD_TYPE)
65 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
66 endif(NOT CMAKE_BUILD_TYPE)
70 set(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.")
71 mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH)
73 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
74 set(CPACK_PACKAGE_VENDOR "gromacs.org")
75 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
76 if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
77 set(CPACK_SET_DESTDIR "ON")
79 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
80 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
81 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
82 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
83 set(CPACK_SOURCE_IGNORE_FILES ".isreposource;.git;.gitignore")
84 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
85 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
86 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
88 #must come after all cpack settings!
91 ########################################################################
92 # Check and warn if cache generated on a different host is being reused
93 ########################################################################
95 execute_process(COMMAND hostname
96 OUTPUT_VARIABLE TMP_HOSTNAME
97 OUTPUT_STRIP_TRAILING_WHITESPACE)
98 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
100 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
101 is being reused! This could lead to inconsitencies; therefore, it is
102 recommended to regenerate the cache!")
104 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
105 "Hostname of the machine where the cache was generated.")
108 ########################################################################
109 # User input options - enable C++ - before any CXX flags are changed #
110 ########################################################################
111 option(GMX_GPU "Enable GPU acceleration" ON)
112 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
113 option(GMX_FORCE_CXX "Enable C++ compilation even if not necessary" OFF)
114 mark_as_advanced(GMX_FORCE_CXX)
115 if(GMX_GPU OR GMX_OPENMM OR GMX_FORCE_CXX)
118 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
120 ########################################################################
121 # Fix stupid flags on Windows
122 ########################################################################
123 SET(SHARED_LIBS_DEFAULT ON)
124 IF( WIN32 AND NOT CYGWIN)
125 if (NOT BUILD_SHARED_LIBS)
126 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
127 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
128 SET(SHARED_LIBS_DEFAULT OFF)
130 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
133 IF (GMX_PREFER_STATIC_LIBS)
134 #Only setting Debug and Release flags. Others configurations current not used.
135 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
136 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
137 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
138 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
139 if(CMAKE_CXX_COMPILER_LOADED)
140 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
141 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
142 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
143 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
147 #Workaround for cmake bug 13174. Replace deprecated options.
148 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
149 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
150 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
152 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" AND CMAKE_CXX_COMPILER_LOADED)
153 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
154 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
155 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
157 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
158 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
163 ########################################################################
164 # User input options #
165 ########################################################################
166 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
167 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
168 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
169 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
170 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
171 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
172 mark_as_advanced(GMX_POWERPC_INVSQRT)
173 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
174 mark_as_advanced(GMX_FAHCORE)
176 include(gmxDetectAcceleration)
177 if(NOT DEFINED GMX_CPU_ACCELERATION)
178 if(CMAKE_CROSSCOMPILING)
179 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
180 else(CMAKE_CROSSCOMPILING)
181 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
182 endif(CMAKE_CROSSCOMPILING)
183 endif(NOT DEFINED GMX_CPU_ACCELERATION)
185 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
186 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
188 set(GMX_FFT_LIBRARY "fftw3"
189 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
190 option(GMX_DISABLE_FFTW_MEASURE
191 "Do not optimize FFTW setups (not needed with SSE)" OFF)
192 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
193 set(GMX_QMMM_PROGRAM "none"
194 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
195 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
196 mark_as_advanced(GMX_BROKEN_CALLOC)
197 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
198 mark_as_advanced(GMX_MPI_IN_PLACE)
199 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
200 mark_as_advanced(GMX_LOAD_PLUGINS)
202 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
204 option(USE_VERSION_H "Generate development version string/information" ON)
205 mark_as_advanced(USE_VERSION_H)
207 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)
210 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)
211 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
214 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
215 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
217 ######################################################################
219 # These need to be done early (before further tests).
220 #####################################################################
222 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
223 # are used with permission from CMake v2.8.9 so that GROMACS can detect
224 # invalid options with the Intel Compilers.
225 # These files should be removed from the source tree when a CMake version that
226 # includes the features in question becomes required for building GROMACS.
227 include(CheckCCompilerFlag)
228 if(CMAKE_CXX_COMPILER_LOADED)
229 include(CheckCXXCompilerFlag)
232 # OpenMP check must come before other CFLAGS!
236 # CMake on Windows doesn't support linker flags passed to target_link_libraries
237 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
238 if(NOT (WIN32 AND NOT CYGWIN))
239 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
240 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
241 set(OpenMP_SHARED_LINKER_FLAGS "")
243 # Only set a linker flag if the user didn't set them manually
244 if(NOT DEFINED OpenMP_LINKER_FLAGS)
245 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
247 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
248 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
254 "The compiler you are using does not support OpenMP parallelism. This might hurt your performance a lot, in particular with GPUs. Try using a more recent version, or a different compiler. For now, we are proceeding by turning off OpenMP.")
255 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
263 include(gmxGetCompilerInfo)
264 get_compiler_version()
266 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
267 # Detect here whether applying a workaround is needed and will apply it later
268 # on the affected files.
269 include(gmxGCC44O3BugWorkaround)
270 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
272 ########################################################################
273 # Set up binary and library suffixing
274 ########################################################################
275 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
276 set(GMX_LIBS_SUFFIX ""
277 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
278 if (GMX_DEFAULT_SUFFIX)
279 set(GMX_BINARY_SUFFIX "")
280 set(GMX_LIBS_SUFFIX "")
282 set(GMX_BINARY_SUFFIX "_mpi")
283 set(GMX_LIBS_SUFFIX "_mpi")
286 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
287 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
290 set (GMX_BINARY_SUFFIX "-openmm")
291 set (GMX_LIBS_SUFFIX "_openmm")
293 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
294 if (NOT SUFFIX_QUIETLY)
295 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
296 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
297 endif (NOT SUFFIX_QUIETLY)
298 else(GMX_DEFAULT_SUFFIX)
299 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
300 if (NOT SUFFIX_QUIETLY)
301 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
302 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
303 endif (NOT SUFFIX_QUIETLY)
304 endif(GMX_DEFAULT_SUFFIX)
305 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
309 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
311 if(GMX_SOFTWARE_INVSQRT)
312 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
313 endif(GMX_SOFTWARE_INVSQRT)
314 if(GMX_POWERPC_INVSQRT)
315 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
316 endif(GMX_POWERPC_INVSQRT)
318 ########################################################################
319 #Process MPI settings
320 ########################################################################
321 include(gmxManageMPI)
323 #######################################################################
324 # Check for options incompatible with OpenMM build #
325 #######################################################################
327 # we'll use the built-in fft to avoid unnecessary dependencies
328 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
329 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
330 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
331 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
332 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
335 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
338 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
339 set(GMX_THREAD_MPI OFF CACHE BOOL
340 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
341 endif(GMX_THREAD_MPI)
343 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
344 set(GMX_OPENMP OFF CACHE BOOL
345 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
347 if(GMX_SOFTWARE_INVSQRT)
348 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
349 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
350 endif(GMX_SOFTWARE_INVSQRT)
351 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
352 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
353 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
354 set(GMX_CPU_ACCELERATION "None" CACHE STRING
355 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
358 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
361 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
363 # mark as advanced the unused variables
364 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
365 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
367 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
368 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
372 ########################################################################
373 # Basic system tests (standard libraries, headers, functions, types) #
374 ########################################################################
375 include(CheckIncludeFiles)
376 check_include_files(string.h HAVE_STRING_H)
377 check_include_files(math.h HAVE_MATH_H)
378 check_include_files(limits.h HAVE_LIMITS_H)
379 check_include_files(memory.h HAVE_MEMORY_H)
380 check_include_files(unistd.h HAVE_UNISTD_H)
381 check_include_files(direct.h HAVE_DIRECT_H)
382 check_include_files(pwd.h HAVE_PWD_H)
383 check_include_files(stdint.h HAVE_STDINT_H)
384 check_include_files(stdlib.h HAVE_STDLIB_H)
385 check_include_files(pthread.h HAVE_PTHREAD_H)
386 check_include_files(dirent.h HAVE_DIRENT_H)
387 check_include_files(inttypes.h HAVE_INTTYPES_H)
388 check_include_files(regex.h HAVE_REGEX_H)
389 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
390 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
391 check_include_files(sys/time.h HAVE_SYS_TIME_H)
392 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
393 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
394 check_include_files(io.h HAVE_IO_H)
395 check_include_files(sched.h HAVE_SCHED_H)
397 include(CheckFunctionExists)
398 check_function_exists(strcasecmp HAVE_STRCASECMP)
399 check_function_exists(strdup HAVE_STRDUP)
400 check_function_exists(vprintf HAVE_VPRINTF)
401 check_function_exists(memcmp HAVE_MEMCMP)
402 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
403 check_function_exists(memalign HAVE_MEMALIGN)
404 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
405 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
406 check_function_exists(isnan HAVE_ISNAN)
407 check_function_exists(_isnan HAVE__ISNAN)
408 check_function_exists(fsync HAVE_FSYNC)
409 check_function_exists(_fileno HAVE__FILENO)
410 check_function_exists(fileno HAVE_FILENO)
411 check_function_exists(_commit HAVE__COMMIT)
412 check_function_exists(sigaction HAVE_SIGACTION)
413 check_function_exists(sysconf HAVE_SYSCONF)
414 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
415 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
416 check_function_exists(rsqrt HAVE_RSQRT)
417 check_function_exists(rsqrtf HAVE_RSQRTF)
418 check_function_exists(sqrtf HAVE_SQRTF)
420 include(CheckLibraryExists)
421 check_library_exists(m sqrt "" HAVE_LIBM)
422 check_library_exists(m cbrt "" HAVE_CBRT)
425 include(CheckTypeSize)
427 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
428 check_type_size("int" SIZEOF_INT)
429 check_type_size("long int" SIZEOF_LONG_INT)
430 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
431 check_type_size("off_t" SIZEOF_OFF_T)
432 check_type_size("void *" SIZEOF_VOIDP)
434 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
436 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
437 set(GMX_64_BIT FALSE)
438 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
440 # Check for some basic types that we *need*, so set these to int if they are not present
441 check_type_size(uid_t uid_t)
448 check_type_size(gid_t gid_t)
455 check_type_size(size_t size_t)
462 check_type_size(off_t off_t)
469 include(TestBigEndian)
470 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
475 ########################################################################
476 # Find external packages #
477 ########################################################################
479 if(GMX_PREFER_STATIC_LIBS)
480 # On Linux .a is the static library suffix, on Mac OS X .lib can also
481 # be used, so we'll add both to the preference list.
482 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
483 if(SHARED_LIBS_DEFAULT)
484 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
485 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
486 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
487 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
488 set(SHARED_LIBS_DEFAULT OFF)
493 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
495 option(GMX_GSL "Add support for gsl" OFF)
500 include_directories(${GSL_INCLUDE_DIR})
506 option(GMX_X11 "Use X window system" OFF)
509 # X11 includes/libraries are only set in the ngmx subdirectory!
516 set(THREAD_MPI_LIB thread_mpi)
518 tmpi_get_source_list(THREAD_MPI_SRC)
519 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
522 tmpi_get_source_list(THREAD_MPI_SRC NOMPI)
523 endif(GMX_THREAD_MPI)
526 set(CUDA_BUILD_EMULATION OFF)
527 find_package(CUDA 3.1 REQUIRED)
528 add_definitions(-DGMX_OPENMM)
529 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
530 set(CUDA_VERBOSE_BUILD ON)
538 message(WARNING "GPU acceleration is not available in double precision, disabled!")
539 set(GMX_GPU OFF CACHE BOOL "Enable GPU acceleration" FORCE)
545 # We support CUDA >=v3.2 on *nix, but <= v4.1 doesn't work with MSVC
547 find_package(CUDA 4.1)
549 find_package(CUDA 3.2)
552 if (NOT EXISTS ${CUDA_TOOLKIT_ROOT_DIR})
553 message(FATAL_ERROR "
554 mdrun supports native GPU acceleration on NVIDIA hardware with compute
555 capability >=2.0. This requires the NVIDIA CUDA library, which was not
556 found; the location can be hinted by setting CUDA_TOOLKIT_ROOT_DIR as
557 a CMake option (It does not work as an environment variable).
558 The typical location would be /usr/local/cuda.
560 CPU or GPU acceleration can be selected at runtime, but if you are
561 sure you can not make use of GPU acceleration, disable it by setting
562 the CMake variable GMX_GPU=OFF.")
567 In order to use GPU acceleration efficiently, mdrun requires OpenMP multithreading.
568 Without OpenMP only a single CPU core per GPU can be used which is suboptimal.
569 Note that with MPI multiple processes can be forced to use a single GPU, but this
570 typically inefficient. Note that you need to set both C and C++ compilers that
571 support OpenMP (CC and CXX environment variables, respectively) when using GPUs.")
574 include(gmxManageNvccConfig)
576 # Check whether we can use atomic operations needed for polling wait for GPU
577 # (to avoid the cudaStreamSynchronize + ECC bug).
578 # With thread-MPI testing atomics has already been carried out, but without
579 # thread-MPI we need to invoke the atomics test independently.
580 if (NOT GMX_THREAD_MPI)
581 set(TEST_TMPI_ATOMICS_ONLY ON CACHE INTERNAL
582 "Test only the atomic operations of thread-MPI.")
586 # Version info (semicolon used as line separator) for nvcc.
587 get_nvcc_version_info()
590 # Annoyingly enough, FindCUDA leaves a few variables behind as non-advanced.
591 # We need to mark these advanced outside the conditional, otherwise, if the user
592 # tuns GMX_GPU=OFF after a failed cmake pass, these variables will be left behind.
593 mark_as_advanced(CUDA_BUILD_CUBIN CUDA_BUILD_EMULATION CUDA_SDK_ROOT_DIR CUDA_VERBOSE_BUILD)
596 find_library(ACCELERATE_FRAMEWORK Accelerate)
597 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
604 if(WIN32 AND NOT CYGWIN)
605 set(GMX_NATIVE_WINDOWS 1)
608 # only bother with finding git and using version.h if the source is a git repo
609 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
611 # We need at least git v1.5.3 be able to parse git's date output. If not
612 # found or the version is too small, we can't generate version information.
615 # Find out the git version
616 if(GIT_FOUND AND NOT GIT_VERSION)
617 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
618 OUTPUT_VARIABLE _exec_out
619 OUTPUT_STRIP_TRAILING_WHITESPACE)
620 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
621 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
622 mark_as_advanced(GIT_VERSION)
625 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
626 message("No compatible git version found, won't be able to generate proper development version information.")
627 set(USE_VERSION_H OFF)
631 set(USE_VERSION_H OFF)
634 ########################################################################
635 # Generate development version info for cache
636 ########################################################################
637 # set(GEN_VERSION_INFO_INTERNAL "ON")
638 # include(gmxGenerateVersionString)
640 ########################################################################
641 # Our own GROMACS tests
642 ########################################################################
644 add_definitions( -DHAVE_CONFIG_H )
645 include_directories(${CMAKE_BINARY_DIR}/src)
646 include_directories(${CMAKE_BINARY_DIR}/include)
647 include_directories(${CMAKE_SOURCE_DIR}/include)
649 include(gmxTestInlineASM)
650 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
652 include(gmxSetBuildInformation)
653 gmx_set_build_information()
654 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
655 # The timestep counter headers do not include config.h
656 add_definitions(-DHAVE_RDTSCP)
657 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
659 include(gmxTestFloatFormat)
660 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
661 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
662 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
664 include(gmxTestLargeFiles)
665 gmx_test_large_files(GMX_LARGEFILES)
667 include(gmxTestSignal)
668 gmx_test_sigusr1(HAVE_SIGUSR1)
670 include(gmxTestInline)
671 gmx_test_inline(INLINE_KEYWORD)
673 include(gmxTestRestrict)
674 gmx_test_restrict(RESTRICT_KEYWORD)
676 include(gmxTestPipes)
677 gmx_test_pipes(HAVE_PIPES)
679 include(gmxTestIsfinite)
680 gmx_test_isfinite(HAVE_ISFINITE)
681 gmx_test__isfinite(HAVE__ISFINITE)
682 gmx_test__finite(HAVE__FINITE)
685 gmx_test_xdr(GMX_SYSTEM_XDR)
686 if(NOT GMX_SYSTEM_XDR)
687 set(GMX_INTERNAL_XDR 1)
688 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
689 endif(NOT GMX_SYSTEM_XDR)
691 # Process nonbonded accelerated kernels settings
692 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
693 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
695 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
697 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
698 if(NOT GNU_SSE2_CFLAG)
699 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
700 endif(NOT GNU_SSE2_CFLAG)
702 if (CMAKE_CXX_COMPILER_LOADED)
703 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
704 if(NOT GNU_SSE2_CXXFLAG)
705 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
706 endif(NOT GNU_SSE2_CXXFLAG)
709 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
711 # Only test the include after we have tried to add the correct flag for SSE2 support
712 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
714 if(NOT HAVE_EMMINTRIN_H)
715 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
716 endif(NOT HAVE_EMMINTRIN_H)
718 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
719 # The user should not be able to set this orthogonally to the acceleration
721 if (NOT ACCELERATION_QUIETLY)
722 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
725 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
727 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
728 if (NOT GNU_SSE4_CFLAG)
729 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
730 endif(NOT GNU_SSE4_CFLAG)
731 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
732 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
733 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
734 # intrinsics when SSE2 support is enabled, so we try that instead.
735 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
736 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
738 if (CMAKE_CXX_COMPILER_LOADED)
739 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
740 if (NOT GNU_SSE4_CXXFLAG)
741 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
742 endif(NOT GNU_SSE4_CXXFLAG)
743 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
744 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
745 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
746 # intrinsics when SSE2 support is enabled, so we try that instead.
747 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
748 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
751 # This must come after we have added the -msse4.1 flag on some platforms.
752 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
754 if(NOT HAVE_SMMINTRIN_H)
755 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
756 endif(NOT HAVE_SMMINTRIN_H)
758 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
759 # The user should not be able to set this orthogonally to the acceleration
760 set(GMX_X86_SSE4_1 1)
762 if (NOT ACCELERATION_QUIETLY)
763 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
766 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
768 # Set the AVX compiler flag for both these choices!
770 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
771 if (NOT GNU_AVX_CFLAG)
772 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
773 endif (NOT GNU_AVX_CFLAG)
774 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
775 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
776 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
778 if (CMAKE_CXX_COMPILER_LOADED)
779 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
780 if (NOT GNU_AVX_CXXFLAG)
781 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
782 endif (NOT GNU_AVX_CXXFLAG)
783 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
784 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
785 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
788 # Set the FMA4 flags (MSVC doesn't require any)
789 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
790 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" GROMACS_C_FLAGS)
791 if (NOT GNU_FMA_CFLAG)
792 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
793 endif(NOT GNU_FMA_CFLAG)
794 if (CMAKE_CXX_COMPILER_LOADED)
795 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" GROMACS_CXX_FLAGS)
796 if (NOT GNU_FMA_CXXFLAG)
797 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
798 endif (NOT GNU_FMA_CXXFLAG)
802 # Only test the header after we have tried to add the flag for AVX support
803 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
805 if(NOT HAVE_IMMINTRIN_H)
806 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
807 endif(NOT HAVE_IMMINTRIN_H)
809 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
810 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
811 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
812 COMPILE_DEFINITIONS "${GROMACS_C_FLAGS}")
814 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
818 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
819 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
820 check_include_file(intrin.h HAVE_INTRIN_H ${GROMACS_C_FLAGS})
822 # The user should not be able to set this orthogonally to the acceleration
823 set(GMX_X86_SSE4_1 1)
826 # But just enable one of the choices internally...
827 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
828 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
829 set(GMX_X86_AVX_128_FMA 1)
830 if (NOT ACCELERATION_QUIETLY)
831 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
834 # If we are not doing AVX_128, it must be AVX_256...
835 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
836 set(GMX_X86_AVX_256 1)
837 if (NOT ACCELERATION_QUIETLY)
838 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
842 elseif(${GMX_CPU_ACCELERATION} STREQUAL "FORTRAN")
844 # Fortran is temporarily disabled while we push in nbNxN kernels.
845 # We need to fake it a bit here to avoid jenkins build errors!
846 # add_definitions(-DGMX_FORTRAN)
848 elseif(${GMX_CPU_ACCELERATION} STREQUAL "BLUEGENE")
849 # GMX_CPU_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
850 if (NOT ACCELERATION_QUIETLY)
851 message(STATUS "Configuring for BlueGene")
854 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
855 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
856 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
857 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
858 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
859 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
860 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
861 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
862 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
863 # Access to /etc/passwd is not available on the back end of BlueGene,
864 # despite being detected by CMake. This can cause linker warnings
865 # about harmless things in src/gmxlib/string2.h.
867 # The automatic testing for endianness does not work for the BlueGene cross-compiler
868 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
869 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
870 elseif(${GMX_CPU_ACCELERATION} STREQUAL "POWER6")
872 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
873 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
874 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
875 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
876 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
877 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
879 if(GMX_FORTRAN OR GMX_POWER6)
881 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).")
882 endif(GMX_THREAD_MPI)
883 enable_language(Fortran)
884 include(FortranCInterface)
885 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
886 if(extra_under_score)
888 endif(extra_under_score)
890 set(prefix "${prefix} ##")
893 set(suffix "## ${suffix}")
895 set(extrasuffix "${suffix}${extrasuffix}")
899 # Don't know if this is needed, but it can't hurt
900 set(extrasuffix "## ${extrasuffix}")
905 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
906 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
908 set(F77_FUNCDEF "${prefix} name ${suffix}")
909 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
911 else(GMX_FORTRAN OR GMX_POWER6)
912 set(F77_FUNCDEF "name ## _")
913 set(F77_FUNCDEF_ "name ## _")
914 endif(GMX_FORTRAN OR GMX_POWER6)
916 # Process QM/MM Settings
917 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
918 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
919 set(GMX_QMMM_GAUSSIAN 1)
920 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
921 set(GMX_QMMM_MOPAC 1)
922 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
923 set(GMX_QMMM_GAMESS 1)
924 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
926 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
928 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
929 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
930 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
932 # Process FFT library settings - if not OpenMM build
933 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
936 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
942 find_package(FFTW COMPONENTS ${FFTW})
943 string(TOUPPER "${FFTW}" FFTW)
944 set(PKG_FFT "${${FFTW}_PKG}")
945 include_directories(${${FFTW}_INCLUDE_DIRS})
946 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
947 if(NOT ${FFTW}_FOUND)
948 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)!")
949 endif(NOT ${FFTW}_FOUND)
953 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
954 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
955 endif (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
957 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
958 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
959 find_package(MKL REQUIRED)
960 include_directories(${MKL_INCLUDE_DIR})
961 set(FFT_LIBRARIES ${MKL_LIBRARIES})
962 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
967 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
968 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
969 # set(GMX_FFT_ACML 1)
970 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
971 MESSAGE(STATUS "Using internal FFT library - fftpack")
972 set(GMX_FFT_FFTPACK 1)
973 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
974 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
975 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
977 # enable threaded fftw3 if we've found it
978 if(FFTW3_THREADS OR FFTW3F_THREADS)
979 add_definitions(-DFFT5D_FFTW_THREADS)
982 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
983 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
984 # MKL has BLAS/LAPACK routines
985 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
986 if(GMX_EXTERNAL_BLAS)
988 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
990 set(BLAS_FIND_QUIETLY ON)
993 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
995 MESSAGE(STATUS "Using internal BLAS library")
996 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
999 endif(GMX_EXTERNAL_BLAS)
1000 if(GMX_EXTERNAL_LAPACK)
1001 if (GMX_LAPACK_USER)
1002 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
1003 else(GMX_LAPACK_USER)
1004 set(LAPACK_FIND_QUIETLY ON)
1005 find_package(LAPACK)
1007 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
1009 MESSAGE(STATUS "Using internal LAPACK library")
1010 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
1012 endif(GMX_LAPACK_USER)
1013 endif(GMX_EXTERNAL_LAPACK)
1015 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1016 mark_as_advanced(GMX_EXTERNAL_BLAS)
1018 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1020 if(GMX_LOAD_PLUGINS)
1021 if(CYGWIN OR NOT WIN32)
1022 # Native Windows does not have, nor need dlopen
1023 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1024 include(gmxTestdlopen)
1025 gmx_test_dlopen(HAVE_DLOPEN)
1028 # so, should we use plug-ins?
1029 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1032 "Found the ability to use plug-ins when building shared libaries, "
1033 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1036 if(NOT GMX_VMD_PLUGIN_PATH)
1039 set(GMX_USE_PLUGINS ON)
1040 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1041 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1045 endif(GMX_LOAD_PLUGINS)
1046 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1048 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1049 if(NOT CMAKE_CROSSCOMPILING)
1050 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1052 message(STATUS "Building the man pages is not available when "
1053 "cross-compiling the developer version from git")
1056 #make sure source package contains all man pages
1057 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1058 message(FATAL_ERROR "Man pages are missing from source package.")
1061 mark_as_advanced(GMX_BUILD_MANPAGES)
1063 # Math and thread libraries must often come after all others when linking...
1065 list(APPEND GMX_EXTRA_LIBRARIES m)
1069 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1070 "Path to swindirect.h")
1071 include_directories(${COREWRAP_INCLUDE_DIR})
1074 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1075 # these are set after everything else
1076 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1077 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1079 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1080 "Flags used by the compiler during all build types" FORCE)
1081 if (CMAKE_CXX_COMPILER_LOADED)
1082 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1083 "Flags used by the compiler during all build types" FORCE)
1085 set(CMAKE_EXE_LINKER_FLAGS
1086 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1087 CACHE STRING "Linker flags for creating executables" FORCE)
1088 set(CMAKE_SHARED_LINKER_FLAGS
1089 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1090 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1091 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1094 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1095 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1096 unset(OpenMP_C_FLAGS CACHE)
1097 unset(OpenMP_CXX_FLAGS CACHE)
1098 unset(OpenMP_LINKER_FLAGS CACHE)
1099 unset(OpenMP_SHARED_LINKER_FLAGS)
1102 ######################################
1103 # Output compiler and CFLAGS used
1104 ######################################
1105 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1106 if (CMAKE_CXX_COMPILER_LOADED)
1107 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1110 ########################################################################
1111 # Specify install locations and which subdirectories to process #
1112 ########################################################################
1113 if (GMX_USE_RELATIVE_INSTALL_PATH)
1114 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1115 mark_as_advanced(GMX_INSTALL_PREFIX)
1117 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1120 if ( NOT DEFINED GMXLIB )
1123 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1124 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1125 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1126 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1127 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1129 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1131 ##################################################################
1132 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1133 ##################################################################
1134 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1135 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1136 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1137 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1138 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1141 #COPYING file: Only necessary for binary distributions.
1142 #Simpler to always install.
1143 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1145 add_subdirectory(share)
1146 add_subdirectory(include)
1147 add_subdirectory(src)
1148 add_subdirectory(scripts)
1150 #######################
1152 #######################
1154 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1155 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1157 ###########################
1158 ADD_CUSTOM_TARGET(uninstall
1159 "${CMAKE_COMMAND}" -P
1160 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1161 ###########################
1164 ########################################################################
1166 ########################################################################
1169 mark_as_advanced(BUILD_TESTING)
1172 add_subdirectory(tests)