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_BUILD_OWN_FFTW "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack." OFF)
191 mark_as_advanced(GMX_BUILD_OWN_FFTW)
192 option(GMX_DISABLE_FFTW_MEASURE
193 "Do not optimize FFTW setups (not needed with SSE)" OFF)
194 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
195 set(GMX_QMMM_PROGRAM "none"
196 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
197 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
198 mark_as_advanced(GMX_BROKEN_CALLOC)
199 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
200 mark_as_advanced(GMX_MPI_IN_PLACE)
201 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
202 mark_as_advanced(GMX_LOAD_PLUGINS)
204 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
206 option(USE_VERSION_H "Generate development version string/information" ON)
207 mark_as_advanced(USE_VERSION_H)
209 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)
212 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)
213 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
216 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
217 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
219 ######################################################################
221 # These need to be done early (before further tests).
222 #####################################################################
224 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
225 # are used with permission from CMake v2.8.9 so that GROMACS can detect
226 # invalid options with the Intel Compilers.
227 # These files should be removed from the source tree when a CMake version that
228 # includes the features in question becomes required for building GROMACS.
229 include(CheckCCompilerFlag)
230 if(CMAKE_CXX_COMPILER_LOADED)
231 include(CheckCXXCompilerFlag)
234 # OpenMP check must come before other CFLAGS!
238 # CMake on Windows doesn't support linker flags passed to target_link_libraries
239 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
240 if(NOT (WIN32 AND NOT CYGWIN))
241 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
242 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
243 set(OpenMP_SHARED_LINKER_FLAGS "")
245 # Only set a linker flag if the user didn't set them manually
246 if(NOT DEFINED OpenMP_LINKER_FLAGS)
247 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
249 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
250 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
256 "The compiler you are using does not support OpenMP parallelism. This might hurt your performance a lot, in particular with GPUs. Try using a more recent version, or a different compiler. For now, we are proceeding by turning off OpenMP.")
257 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
265 include(gmxGetCompilerInfo)
266 get_compiler_version()
268 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
269 # Detect here whether applying a workaround is needed and will apply it later
270 # on the affected files.
271 include(gmxGCC44O3BugWorkaround)
272 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
274 ########################################################################
275 # Set up binary and library suffixing
276 ########################################################################
277 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
278 set(GMX_LIBS_SUFFIX ""
279 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
280 if (GMX_DEFAULT_SUFFIX)
281 set(GMX_BINARY_SUFFIX "")
282 set(GMX_LIBS_SUFFIX "")
284 set(GMX_BINARY_SUFFIX "_mpi")
285 set(GMX_LIBS_SUFFIX "_mpi")
288 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
289 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
292 set (GMX_BINARY_SUFFIX "-openmm")
293 set (GMX_LIBS_SUFFIX "_openmm")
295 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
296 if (NOT SUFFIX_QUIETLY)
297 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
298 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
299 endif (NOT SUFFIX_QUIETLY)
300 else(GMX_DEFAULT_SUFFIX)
301 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
302 if (NOT SUFFIX_QUIETLY)
303 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
304 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
305 endif (NOT SUFFIX_QUIETLY)
306 endif(GMX_DEFAULT_SUFFIX)
307 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
311 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
313 if(GMX_SOFTWARE_INVSQRT)
314 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
315 endif(GMX_SOFTWARE_INVSQRT)
316 if(GMX_POWERPC_INVSQRT)
317 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
318 endif(GMX_POWERPC_INVSQRT)
320 ########################################################################
321 #Process MPI settings
322 ########################################################################
323 include(gmxManageMPI)
325 #######################################################################
326 # Check for options incompatible with OpenMM build #
327 #######################################################################
329 # we'll use the built-in fft to avoid unnecessary dependencies
330 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
331 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
332 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
333 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
334 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
337 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
340 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
341 set(GMX_THREAD_MPI OFF CACHE BOOL
342 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
343 endif(GMX_THREAD_MPI)
345 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
346 set(GMX_OPENMP OFF CACHE BOOL
347 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
349 if(GMX_SOFTWARE_INVSQRT)
350 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
351 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
352 endif(GMX_SOFTWARE_INVSQRT)
353 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
354 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
355 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
356 set(GMX_CPU_ACCELERATION "None" CACHE STRING
357 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
360 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
363 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
365 # mark as advanced the unused variables
366 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
367 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
369 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
370 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
374 ########################################################################
375 # Basic system tests (standard libraries, headers, functions, types) #
376 ########################################################################
377 include(CheckIncludeFiles)
378 check_include_files(string.h HAVE_STRING_H)
379 check_include_files(math.h HAVE_MATH_H)
380 check_include_files(limits.h HAVE_LIMITS_H)
381 check_include_files(memory.h HAVE_MEMORY_H)
382 check_include_files(unistd.h HAVE_UNISTD_H)
383 check_include_files(direct.h HAVE_DIRECT_H)
384 check_include_files(pwd.h HAVE_PWD_H)
385 check_include_files(stdint.h HAVE_STDINT_H)
386 check_include_files(stdlib.h HAVE_STDLIB_H)
387 check_include_files(pthread.h HAVE_PTHREAD_H)
388 check_include_files(dirent.h HAVE_DIRENT_H)
389 check_include_files(inttypes.h HAVE_INTTYPES_H)
390 check_include_files(regex.h HAVE_REGEX_H)
391 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
392 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
393 check_include_files(sys/time.h HAVE_SYS_TIME_H)
394 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
395 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
396 check_include_files(io.h HAVE_IO_H)
397 check_include_files(sched.h HAVE_SCHED_H)
399 include(CheckFunctionExists)
400 check_function_exists(strcasecmp HAVE_STRCASECMP)
401 check_function_exists(strdup HAVE_STRDUP)
402 check_function_exists(vprintf HAVE_VPRINTF)
403 check_function_exists(memcmp HAVE_MEMCMP)
404 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
405 check_function_exists(memalign HAVE_MEMALIGN)
406 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
407 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
408 check_function_exists(isnan HAVE_ISNAN)
409 check_function_exists(_isnan HAVE__ISNAN)
410 check_function_exists(fsync HAVE_FSYNC)
411 check_function_exists(_fileno HAVE__FILENO)
412 check_function_exists(fileno HAVE_FILENO)
413 check_function_exists(_commit HAVE__COMMIT)
414 check_function_exists(sigaction HAVE_SIGACTION)
415 check_function_exists(sysconf HAVE_SYSCONF)
416 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
417 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
418 check_function_exists(rsqrt HAVE_RSQRT)
419 check_function_exists(rsqrtf HAVE_RSQRTF)
420 check_function_exists(sqrtf HAVE_SQRTF)
422 include(CheckLibraryExists)
423 check_library_exists(m sqrt "" HAVE_LIBM)
424 check_library_exists(m cbrt "" HAVE_CBRT)
427 include(CheckTypeSize)
429 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
430 check_type_size("int" SIZEOF_INT)
431 check_type_size("long int" SIZEOF_LONG_INT)
432 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
433 check_type_size("off_t" SIZEOF_OFF_T)
434 check_type_size("void *" SIZEOF_VOIDP)
436 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
438 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
439 set(GMX_64_BIT FALSE)
440 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
442 # Check for some basic types that we *need*, so set these to int if they are not present
443 check_type_size(uid_t uid_t)
450 check_type_size(gid_t gid_t)
457 check_type_size(size_t size_t)
464 check_type_size(off_t off_t)
471 include(TestBigEndian)
472 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
477 ########################################################################
478 # Find external packages #
479 ########################################################################
481 if(GMX_PREFER_STATIC_LIBS)
482 # On Linux .a is the static library suffix, on Mac OS X .lib can also
483 # be used, so we'll add both to the preference list.
484 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
485 if(SHARED_LIBS_DEFAULT)
486 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
487 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
488 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
489 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
490 set(SHARED_LIBS_DEFAULT OFF)
495 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
497 option(GMX_GSL "Add support for gsl" OFF)
502 include_directories(${GSL_INCLUDE_DIR})
508 option(GMX_X11 "Use X window system" OFF)
511 # X11 includes/libraries are only set in the ngmx subdirectory!
518 set(THREAD_MPI_LIB thread_mpi)
520 tmpi_get_source_list(THREAD_MPI_SRC)
521 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
524 tmpi_get_source_list(THREAD_MPI_SRC NOMPI)
525 endif(GMX_THREAD_MPI)
528 set(CUDA_BUILD_EMULATION OFF)
529 find_package(CUDA 3.1 REQUIRED)
530 add_definitions(-DGMX_OPENMM)
531 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
532 set(CUDA_VERBOSE_BUILD ON)
540 message(WARNING "GPU acceleration is not available in double precision, disabled!")
541 set(GMX_GPU OFF CACHE BOOL "Enable GPU acceleration" FORCE)
547 # We support CUDA >=v3.2 on *nix, but <= v4.1 doesn't work with MSVC
549 find_package(CUDA 4.1)
551 find_package(CUDA 3.2)
554 if (NOT EXISTS ${CUDA_TOOLKIT_ROOT_DIR})
555 message(FATAL_ERROR "
556 mdrun supports native GPU acceleration on NVIDIA hardware with compute
557 capability >=2.0. This requires the NVIDIA CUDA library, which was not
558 found; the location can be hinted by setting CUDA_TOOLKIT_ROOT_DIR as
559 a CMake option (It does not work as an environment variable).
560 The typical location would be /usr/local/cuda.
562 CPU or GPU acceleration can be selected at runtime, but if you are
563 sure you can not make use of GPU acceleration, disable it by setting
564 the CMake variable GMX_GPU=OFF.")
569 In order to use GPU acceleration efficiently, mdrun requires OpenMP multithreading.
570 Without OpenMP only a single CPU core per GPU can be used which is suboptimal.
571 Note that with MPI multiple processes can be forced to use a single GPU, but this
572 typically inefficient. Note that you need to set both C and C++ compilers that
573 support OpenMP (CC and CXX environment variables, respectively) when using GPUs.")
576 include(gmxManageNvccConfig)
578 # Check whether we can use atomic operations needed for polling wait for GPU
579 # (to avoid the cudaStreamSynchronize + ECC bug).
580 # With thread-MPI testing atomics has already been carried out, but without
581 # thread-MPI we need to invoke the atomics test independently.
582 if (NOT GMX_THREAD_MPI)
583 set(TEST_TMPI_ATOMICS_ONLY ON CACHE INTERNAL
584 "Test only the atomic operations of thread-MPI.")
588 # Version info (semicolon used as line separator) for nvcc.
589 get_nvcc_version_info()
592 # Annoyingly enough, FindCUDA leaves a few variables behind as non-advanced.
593 # We need to mark these advanced outside the conditional, otherwise, if the user
594 # tuns GMX_GPU=OFF after a failed cmake pass, these variables will be left behind.
595 mark_as_advanced(CUDA_BUILD_CUBIN CUDA_BUILD_EMULATION CUDA_SDK_ROOT_DIR CUDA_VERBOSE_BUILD)
598 find_library(ACCELERATE_FRAMEWORK Accelerate)
599 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
606 if(WIN32 AND NOT CYGWIN)
607 set(GMX_NATIVE_WINDOWS 1)
610 # only bother with finding git and using version.h if the source is a git repo
611 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
613 # We need at least git v1.5.3 be able to parse git's date output. If not
614 # found or the version is too small, we can't generate version information.
617 # Find out the git version
618 if(GIT_FOUND AND NOT GIT_VERSION)
619 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
620 OUTPUT_VARIABLE _exec_out
621 OUTPUT_STRIP_TRAILING_WHITESPACE)
622 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
623 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
624 mark_as_advanced(GIT_VERSION)
627 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
628 message("No compatible git version found, won't be able to generate proper development version information.")
629 set(USE_VERSION_H OFF)
633 set(USE_VERSION_H OFF)
636 ########################################################################
637 # Generate development version info for cache
638 ########################################################################
639 # set(GEN_VERSION_INFO_INTERNAL "ON")
640 # include(gmxGenerateVersionString)
642 ########################################################################
643 # Our own GROMACS tests
644 ########################################################################
646 add_definitions( -DHAVE_CONFIG_H )
647 include_directories(${CMAKE_BINARY_DIR}/src)
648 include_directories(${CMAKE_BINARY_DIR}/include)
649 include_directories(${CMAKE_SOURCE_DIR}/include)
651 include(gmxTestInlineASM)
652 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
654 include(gmxSetBuildInformation)
655 gmx_set_build_information()
656 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
657 # The timestep counter headers do not include config.h
658 add_definitions(-DHAVE_RDTSCP)
659 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
661 include(gmxTestFloatFormat)
662 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
663 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
664 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
666 include(gmxTestLargeFiles)
667 gmx_test_large_files(GMX_LARGEFILES)
669 include(gmxTestSignal)
670 gmx_test_sigusr1(HAVE_SIGUSR1)
672 include(gmxTestInline)
673 gmx_test_inline(INLINE_KEYWORD)
675 include(gmxTestRestrict)
676 gmx_test_restrict(RESTRICT_KEYWORD)
678 include(gmxTestPipes)
679 gmx_test_pipes(HAVE_PIPES)
681 include(gmxTestIsfinite)
682 gmx_test_isfinite(HAVE_ISFINITE)
683 gmx_test__isfinite(HAVE__ISFINITE)
684 gmx_test__finite(HAVE__FINITE)
687 gmx_test_xdr(GMX_SYSTEM_XDR)
688 if(NOT GMX_SYSTEM_XDR)
689 set(GMX_INTERNAL_XDR 1)
690 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
691 endif(NOT GMX_SYSTEM_XDR)
693 # Process nonbonded accelerated kernels settings
694 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
695 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
697 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
699 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
700 if(NOT GNU_SSE2_CFLAG)
701 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
702 endif(NOT GNU_SSE2_CFLAG)
704 if (CMAKE_CXX_COMPILER_LOADED)
705 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
706 if(NOT GNU_SSE2_CXXFLAG)
707 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
708 endif(NOT GNU_SSE2_CXXFLAG)
711 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
713 # Only test the include after we have tried to add the correct flag for SSE2 support
714 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
716 if(NOT HAVE_EMMINTRIN_H)
717 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
718 endif(NOT HAVE_EMMINTRIN_H)
720 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
721 # The user should not be able to set this orthogonally to the acceleration
723 if (NOT ACCELERATION_QUIETLY)
724 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
727 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
729 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
730 if (NOT GNU_SSE4_CFLAG)
731 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
732 endif(NOT GNU_SSE4_CFLAG)
733 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
734 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
735 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
736 # intrinsics when SSE2 support is enabled, so we try that instead.
737 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
738 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
740 if (CMAKE_CXX_COMPILER_LOADED)
741 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
742 if (NOT GNU_SSE4_CXXFLAG)
743 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
744 endif(NOT GNU_SSE4_CXXFLAG)
745 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
746 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
747 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
748 # intrinsics when SSE2 support is enabled, so we try that instead.
749 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
750 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
753 # This must come after we have added the -msse4.1 flag on some platforms.
754 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
756 if(NOT HAVE_SMMINTRIN_H)
757 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
758 endif(NOT HAVE_SMMINTRIN_H)
760 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
761 # The user should not be able to set this orthogonally to the acceleration
762 set(GMX_X86_SSE4_1 1)
764 if (NOT ACCELERATION_QUIETLY)
765 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
768 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
770 # Set the AVX compiler flag for both these choices!
772 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
773 if (NOT GNU_AVX_CFLAG)
774 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
775 endif (NOT GNU_AVX_CFLAG)
776 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
777 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
778 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
780 if (CMAKE_CXX_COMPILER_LOADED)
781 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
782 if (NOT GNU_AVX_CXXFLAG)
783 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
784 endif (NOT GNU_AVX_CXXFLAG)
785 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
786 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
787 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
790 # Set the FMA4 flags (MSVC doesn't require any)
791 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
792 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" GROMACS_C_FLAGS)
793 if (NOT GNU_FMA_CFLAG)
794 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
795 endif(NOT GNU_FMA_CFLAG)
796 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" GROMACS_C_FLAGS)
797 # No big deal if we do not have xop, so no point yelling warnings about it.
798 if (CMAKE_CXX_COMPILER_LOADED)
799 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" GROMACS_CXX_FLAGS)
800 if (NOT GNU_FMA_CXXFLAG)
801 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
802 endif (NOT GNU_FMA_CXXFLAG)
803 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" GROMACS_CXX_FLAGS)
804 # No big deal if we do not have xop, so no point yelling warnings about it.
808 # Only test the header after we have tried to add the flag for AVX support
809 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
811 if(NOT HAVE_IMMINTRIN_H)
812 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
813 endif(NOT HAVE_IMMINTRIN_H)
815 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
816 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
817 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
818 COMPILE_DEFINITIONS "${GROMACS_C_FLAGS}")
820 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
824 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
825 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
826 check_include_file(intrin.h HAVE_INTRIN_H ${GROMACS_C_FLAGS})
828 # The user should not be able to set this orthogonally to the acceleration
829 set(GMX_X86_SSE4_1 1)
832 # But just enable one of the choices internally...
833 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
834 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
835 set(GMX_X86_AVX_128_FMA 1)
836 if (NOT ACCELERATION_QUIETLY)
837 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
840 # If we are not doing AVX_128, it must be AVX_256...
841 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
842 set(GMX_X86_AVX_256 1)
843 if (NOT ACCELERATION_QUIETLY)
844 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
848 elseif(${GMX_CPU_ACCELERATION} STREQUAL "FORTRAN")
850 # Fortran is temporarily disabled while we push in nbNxN kernels.
851 # We need to fake it a bit here to avoid jenkins build errors!
852 # add_definitions(-DGMX_FORTRAN)
854 elseif(${GMX_CPU_ACCELERATION} STREQUAL "BLUEGENE")
855 # GMX_CPU_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
856 if (NOT ACCELERATION_QUIETLY)
857 message(STATUS "Configuring for BlueGene")
860 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
861 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
862 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
863 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
864 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
865 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
866 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
867 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
868 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
869 # Access to /etc/passwd is not available on the back end of BlueGene,
870 # despite being detected by CMake. This can cause linker warnings
871 # about harmless things in src/gmxlib/string2.h.
873 # The automatic testing for endianness does not work for the BlueGene cross-compiler
874 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
875 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
876 elseif(${GMX_CPU_ACCELERATION} STREQUAL "POWER6")
878 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
879 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
880 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
881 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
882 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
883 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
885 if(GMX_FORTRAN OR GMX_POWER6)
887 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).")
888 endif(GMX_THREAD_MPI)
889 enable_language(Fortran)
890 include(FortranCInterface)
891 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
892 if(extra_under_score)
894 endif(extra_under_score)
896 set(prefix "${prefix} ##")
899 set(suffix "## ${suffix}")
901 set(extrasuffix "${suffix}${extrasuffix}")
905 # Don't know if this is needed, but it can't hurt
906 set(extrasuffix "## ${extrasuffix}")
911 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
912 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
914 set(F77_FUNCDEF "${prefix} name ${suffix}")
915 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
917 else(GMX_FORTRAN OR GMX_POWER6)
918 set(F77_FUNCDEF "name ## _")
919 set(F77_FUNCDEF_ "name ## _")
920 endif(GMX_FORTRAN OR GMX_POWER6)
922 # Process QM/MM Settings
923 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
924 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
925 set(GMX_QMMM_GAUSSIAN 1)
926 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
927 set(GMX_QMMM_MOPAC 1)
928 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
929 set(GMX_QMMM_GAMESS 1)
930 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
932 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
934 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
935 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
936 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
938 # Process FFT library settings - if not OpenMM build
939 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
942 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
949 if(GMX_BUILD_OWN_FFTW)
950 add_subdirectory(src/contrib/fftw)
952 find_package(FFTW COMPONENTS ${FFTW})
955 string(TOUPPER "${FFTW}" FFTW)
956 set(PKG_FFT "${${FFTW}_PKG}")
957 include_directories(${${FFTW}_INCLUDE_DIRS})
958 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
959 if(NOT ${FFTW}_FOUND)
960 MESSAGE(FATAL_ERROR "Cannot find FFTW 3 (with correct precision - libfftw3f for single-precision GROMACS or libfftw3 for double-precision GROMACS). Either choose the right precision, choose another FFT(W) library, enable the advanced option to let GROMACS build FFTW 3 for you, or use the really slow GROMACS built-in fftpack library.")
965 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
966 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
969 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
970 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
971 find_package(MKL REQUIRED)
972 include_directories(${MKL_INCLUDE_DIR})
973 set(FFT_LIBRARIES ${MKL_LIBRARIES})
974 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
979 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
980 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
981 # set(GMX_FFT_ACML 1)
982 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
983 MESSAGE(STATUS "Using internal FFT library - fftpack")
984 set(GMX_FFT_FFTPACK 1)
985 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
986 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
987 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
989 # enable threaded fftw3 if we've found it
990 if(FFTW3_THREADS OR FFTW3F_THREADS)
991 add_definitions(-DFFT5D_FFTW_THREADS)
994 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
995 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
996 # MKL has BLAS/LAPACK routines
997 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
998 if(GMX_EXTERNAL_BLAS)
1000 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
1002 set(BLAS_FIND_QUIETLY ON)
1005 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
1007 MESSAGE(STATUS "Using internal BLAS library")
1008 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
1010 endif(GMX_BLAS_USER)
1011 endif(GMX_EXTERNAL_BLAS)
1012 if(GMX_EXTERNAL_LAPACK)
1013 if (GMX_LAPACK_USER)
1014 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
1015 else(GMX_LAPACK_USER)
1016 set(LAPACK_FIND_QUIETLY ON)
1017 find_package(LAPACK)
1019 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
1021 MESSAGE(STATUS "Using internal LAPACK library")
1022 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
1024 endif(GMX_LAPACK_USER)
1025 endif(GMX_EXTERNAL_LAPACK)
1027 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1028 mark_as_advanced(GMX_EXTERNAL_BLAS)
1030 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1032 if(GMX_LOAD_PLUGINS)
1033 if(CYGWIN OR NOT WIN32)
1034 # Native Windows does not have, nor need dlopen
1035 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1036 include(gmxTestdlopen)
1037 gmx_test_dlopen(HAVE_DLOPEN)
1040 # so, should we use plug-ins?
1041 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1044 "Found the ability to use plug-ins when building shared libaries, "
1045 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1048 if(NOT GMX_VMD_PLUGIN_PATH)
1051 set(GMX_USE_PLUGINS ON)
1052 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1053 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1057 endif(GMX_LOAD_PLUGINS)
1058 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1060 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1061 if(NOT CMAKE_CROSSCOMPILING)
1062 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1064 message(STATUS "Building the man pages is not available when "
1065 "cross-compiling the developer version from git")
1068 #make sure source package contains all man pages
1069 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1070 message(FATAL_ERROR "Man pages are missing from source package.")
1073 mark_as_advanced(GMX_BUILD_MANPAGES)
1075 # Math and thread libraries must often come after all others when linking...
1077 list(APPEND GMX_EXTRA_LIBRARIES m)
1081 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1082 "Path to swindirect.h")
1083 include_directories(${COREWRAP_INCLUDE_DIR})
1086 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1087 # these are set after everything else
1088 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1089 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1091 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1092 "Flags used by the compiler during all build types" FORCE)
1093 if (CMAKE_CXX_COMPILER_LOADED)
1094 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1095 "Flags used by the compiler during all build types" FORCE)
1097 set(CMAKE_EXE_LINKER_FLAGS
1098 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1099 CACHE STRING "Linker flags for creating executables" FORCE)
1100 set(CMAKE_SHARED_LINKER_FLAGS
1101 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1102 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1103 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1106 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1107 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1108 unset(OpenMP_C_FLAGS CACHE)
1109 unset(OpenMP_CXX_FLAGS CACHE)
1110 unset(OpenMP_LINKER_FLAGS CACHE)
1111 unset(OpenMP_SHARED_LINKER_FLAGS)
1114 ######################################
1115 # Output compiler and CFLAGS used
1116 ######################################
1117 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1118 if (CMAKE_CXX_COMPILER_LOADED)
1119 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1122 ########################################################################
1123 # Specify install locations and which subdirectories to process #
1124 ########################################################################
1125 if (GMX_USE_RELATIVE_INSTALL_PATH)
1126 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1127 mark_as_advanced(GMX_INSTALL_PREFIX)
1129 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1132 if ( NOT DEFINED GMXLIB )
1135 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1136 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1137 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1138 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1139 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1141 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1143 ##################################################################
1144 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1145 ##################################################################
1146 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1147 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1148 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1149 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1150 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1153 #COPYING file: Only necessary for binary distributions.
1154 #Simpler to always install.
1155 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1157 add_subdirectory(share)
1158 add_subdirectory(include)
1159 add_subdirectory(src)
1160 add_subdirectory(scripts)
1162 #######################
1164 #######################
1166 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1167 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1169 ###########################
1170 ADD_CUSTOM_TARGET(uninstall
1171 "${CMAKE_COMMAND}" -P
1172 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1173 ###########################
1176 ########################################################################
1178 ########################################################################
1181 mark_as_advanced(BUILD_TESTING)
1184 add_subdirectory(tests)