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 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
126 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
127 SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows
129 IF (GMX_PREFER_STATIC_LIBS)
130 #Only setting Debug and Release flags. Others configurations current not used.
131 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
132 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
133 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
134 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
135 if(CMAKE_CXX_COMPILER_LOADED)
136 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
137 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
138 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
139 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
143 #Workaround for cmake bug 13174. Replace deprecated options.
144 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
145 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
146 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
148 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" AND CMAKE_CXX_COMPILER_LOADED)
149 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
150 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
151 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
153 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
154 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
159 ########################################################################
160 # User input options #
161 ########################################################################
162 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
163 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
164 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
165 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
166 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
167 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
168 mark_as_advanced(GMX_POWERPC_INVSQRT)
169 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
170 mark_as_advanced(GMX_FAHCORE)
172 include(gmxDetectAcceleration)
173 if(NOT DEFINED GMX_CPU_ACCELERATION)
174 if(CMAKE_CROSSCOMPILING)
175 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
176 else(CMAKE_CROSSCOMPILING)
177 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
178 endif(CMAKE_CROSSCOMPILING)
179 endif(NOT DEFINED GMX_CPU_ACCELERATION)
181 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
182 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
184 set(GMX_FFT_LIBRARY "fftw3"
185 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
186 option(GMX_DISABLE_FFTW_MEASURE
187 "Do not optimize FFTW setups (not needed with SSE)" OFF)
188 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
189 set(GMX_QMMM_PROGRAM "none"
190 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
191 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
192 mark_as_advanced(GMX_BROKEN_CALLOC)
193 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
194 mark_as_advanced(GMX_MPI_IN_PLACE)
195 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
196 mark_as_advanced(GMX_LOAD_PLUGINS)
198 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
200 option(USE_VERSION_H "Generate development version string/information" ON)
201 mark_as_advanced(USE_VERSION_H)
203 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)
206 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)
207 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
210 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
211 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
213 ######################################################################
215 # These need to be done early (before further tests).
216 #####################################################################
218 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
219 # are used with permission from CMake v2.8.9 so that GROMACS can detect
220 # invalid options with the Intel Compilers.
221 # These files should be removed from the source tree when a CMake version that
222 # includes the features in question becomes required for building GROMACS.
223 include(CheckCCompilerFlag)
224 if(CMAKE_CXX_COMPILER_LOADED)
225 include(CheckCXXCompilerFlag)
228 # OpenMP check must come before other CFLAGS!
232 # CMake on Windows doesn't support linker flags passed to target_link_libraries
233 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
234 if(NOT (WIN32 AND NOT CYGWIN))
235 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
236 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
237 set(OpenMP_SHARED_LINKER_FLAGS "")
239 # Only set a linker flag if the user didn't set them manually
240 if(NOT DEFINED OpenMP_LINKER_FLAGS)
241 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
243 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
244 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
250 "The compiler you are using does not support OpenMP parallelism. This might hurt your performance a lot, in particular with GPUs. Try using a more recent version, or a different compiler. For now, we are proceeding by turning off OpenMP.")
251 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
259 include(gmxGetCompilerInfo)
260 get_compiler_version()
262 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
263 # Detect here whether applying a workaround is needed and will apply it later
264 # on the affected files.
265 include(gmxGCC44O3BugWorkaround)
266 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
268 ########################################################################
269 # Set up binary and library suffixing
270 ########################################################################
271 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
272 set(GMX_LIBS_SUFFIX ""
273 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
274 if (GMX_DEFAULT_SUFFIX)
275 set(GMX_BINARY_SUFFIX "")
276 set(GMX_LIBS_SUFFIX "")
278 set(GMX_BINARY_SUFFIX "_mpi")
279 set(GMX_LIBS_SUFFIX "_mpi")
282 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
283 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
286 set (GMX_BINARY_SUFFIX "-openmm")
287 set (GMX_LIBS_SUFFIX "_openmm")
289 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
290 if (NOT SUFFIX_QUIETLY)
291 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
292 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
293 endif (NOT SUFFIX_QUIETLY)
294 else(GMX_DEFAULT_SUFFIX)
295 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
296 if (NOT SUFFIX_QUIETLY)
297 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
298 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
299 endif (NOT SUFFIX_QUIETLY)
300 endif(GMX_DEFAULT_SUFFIX)
301 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
305 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
307 if(GMX_SOFTWARE_INVSQRT)
308 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
309 endif(GMX_SOFTWARE_INVSQRT)
310 if(GMX_POWERPC_INVSQRT)
311 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
312 endif(GMX_POWERPC_INVSQRT)
314 ########################################################################
315 #Process MPI settings
316 ########################################################################
317 include(gmxManageMPI)
319 #######################################################################
320 # Check for options incompatible with OpenMM build #
321 #######################################################################
323 # we'll use the built-in fft to avoid unnecessary dependencies
324 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
325 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
326 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
327 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
328 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
331 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
334 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
335 set(GMX_THREAD_MPI OFF CACHE BOOL
336 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
337 endif(GMX_THREAD_MPI)
339 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
340 set(GMX_OPENMP OFF CACHE BOOL
341 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
343 if(GMX_SOFTWARE_INVSQRT)
344 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
345 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
346 endif(GMX_SOFTWARE_INVSQRT)
347 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
348 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
349 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
350 set(GMX_CPU_ACCELERATION "None" CACHE STRING
351 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
354 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
357 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
359 # mark as advanced the unused variables
360 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
361 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
363 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
364 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
368 ########################################################################
369 # Basic system tests (standard libraries, headers, functions, types) #
370 ########################################################################
371 include(CheckIncludeFiles)
372 check_include_files(string.h HAVE_STRING_H)
373 check_include_files(math.h HAVE_MATH_H)
374 check_include_files(limits.h HAVE_LIMITS_H)
375 check_include_files(memory.h HAVE_MEMORY_H)
376 check_include_files(unistd.h HAVE_UNISTD_H)
377 check_include_files(direct.h HAVE_DIRECT_H)
378 check_include_files(pwd.h HAVE_PWD_H)
379 check_include_files(stdint.h HAVE_STDINT_H)
380 check_include_files(stdlib.h HAVE_STDLIB_H)
381 check_include_files(pthread.h HAVE_PTHREAD_H)
382 check_include_files(dirent.h HAVE_DIRENT_H)
383 check_include_files(inttypes.h HAVE_INTTYPES_H)
384 check_include_files(regex.h HAVE_REGEX_H)
385 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
386 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
387 check_include_files(sys/time.h HAVE_SYS_TIME_H)
388 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
389 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
390 check_include_files(io.h HAVE_IO_H)
391 check_include_files(sched.h HAVE_SCHED_H)
393 include(CheckFunctionExists)
394 check_function_exists(strcasecmp HAVE_STRCASECMP)
395 check_function_exists(strdup HAVE_STRDUP)
396 check_function_exists(vprintf HAVE_VPRINTF)
397 check_function_exists(memcmp HAVE_MEMCMP)
398 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
399 check_function_exists(memalign HAVE_MEMALIGN)
400 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
401 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
402 check_function_exists(isnan HAVE_ISNAN)
403 check_function_exists(_isnan HAVE__ISNAN)
404 check_function_exists(fsync HAVE_FSYNC)
405 check_function_exists(_fileno HAVE__FILENO)
406 check_function_exists(fileno HAVE_FILENO)
407 check_function_exists(_commit HAVE__COMMIT)
408 check_function_exists(lstat HAVE_LSTAT)
409 check_function_exists(sigaction HAVE_SIGACTION)
410 check_function_exists(sysconf HAVE_SYSCONF)
411 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
412 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
413 check_function_exists(rsqrt HAVE_RSQRT)
414 check_function_exists(rsqrtf HAVE_RSQRTF)
415 check_function_exists(sqrtf HAVE_SQRTF)
417 include(CheckLibraryExists)
418 check_library_exists(m sqrt "" HAVE_LIBM)
419 check_library_exists(m cbrt "" HAVE_CBRT)
422 include(CheckTypeSize)
424 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
425 check_type_size("int" SIZEOF_INT)
426 check_type_size("long int" SIZEOF_LONG_INT)
427 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
428 check_type_size("off_t" SIZEOF_OFF_T)
429 check_type_size("void *" SIZEOF_VOIDP)
431 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
433 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
434 set(GMX_64_BIT FALSE)
435 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
437 # Check for some basic types that we *need*, so set these to int if they are not present
438 check_type_size(uid_t uid_t)
445 check_type_size(gid_t gid_t)
452 check_type_size(size_t size_t)
459 check_type_size(off_t off_t)
466 include(TestBigEndian)
467 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
472 ########################################################################
473 # Find external packages #
474 ########################################################################
476 if(GMX_PREFER_STATIC_LIBS)
477 # On Linux .a is the static library suffix, on Mac OS X .lib can also
478 # be used, so we'll add both to the preference list.
479 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
480 if(SHARED_LIBS_DEFAULT)
481 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
482 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
483 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
484 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
485 set(SHARED_LIBS_DEFAULT OFF)
490 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
492 option(GMX_GSL "Add support for gsl" OFF)
497 include_directories(${GSL_INCLUDE_DIR})
503 option(GMX_X11 "Use X window system" OFF)
506 # X11 includes/libraries are only set in the ngmx subdirectory!
513 set(THREAD_MPI_LIB thread_mpi)
515 tmpi_get_source_list(THREAD_MPI_SRC)
516 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
519 tmpi_get_source_list(THREAD_MPI_SRC NOMPI)
520 endif(GMX_THREAD_MPI)
523 set(CUDA_BUILD_EMULATION OFF)
524 find_package(CUDA 3.1 REQUIRED)
525 add_definitions(-DGMX_OPENMM)
526 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
527 set(CUDA_VERBOSE_BUILD ON)
535 message(WARNING "GPU acceleration is not available in double precision, disabled!")
536 set(GMX_GPU OFF CACHE BOOL "Enable GPU acceleration" FORCE)
542 # We support CUDA >=v3.2 on *nix, but <= v4.1 doesn't work with MSVC
544 find_package(CUDA 4.1)
546 find_package(CUDA 3.2)
549 if (NOT EXISTS ${CUDA_TOOLKIT_ROOT_DIR})
550 message(FATAL_ERROR "
551 mdrun supports native GPU acceleration on NVIDIA hardware with compute
552 capability >=2.0. This requires the NVIDIA CUDA library, which was not
553 found; the location can be hinted by setting CUDA_TOOLKIT_ROOT_DIR as
554 a CMake option (It does not work as an environment variable).
555 The typical location would be /usr/local/cuda.
557 CPU or GPU acceleration can be selected at runtime, but if you are
558 sure you can not make use of GPU acceleration, disable it by setting
559 the CMake variable GMX_GPU=OFF.")
564 In order to use GPU acceleration efficiently, mdrun requires OpenMP multithreading.
565 Without OpenMP only a single CPU core per GPU can be used which is suboptimal.
566 Note that with MPI multiple processes can be forced to use a single GPU, but this
567 typically inefficient. Note that you need to set both C and C++ compilers that
568 support OpenMP (CC and CXX environment variables, respectively) when using GPUs.")
571 include(gmxManageNvccConfig)
573 # Check whether we can use atomic operations needed for polling wait for GPU
574 # (to avoid the cudaStreamSynchronize + ECC bug).
575 # With thread-MPI testing atomics has already been carried out, but without
576 # thread-MPI we need to invoke the atomics test independently.
577 if (NOT GMX_THREAD_MPI)
578 set(TEST_TMPI_ATOMICS_ONLY ON CACHE INTERNAL
579 "Test only the atomic operations of thread-MPI.")
583 # Version info (semicolon used as line separator) for nvcc.
584 get_nvcc_version_info()
587 # Annoyingly enough, FindCUDA leaves a few variables behind as non-advanced.
588 # We need to mark these advanced outside the conditional, otherwise, if the user
589 # tuns GMX_GPU=OFF after a failed cmake pass, these variables will be left behind.
590 mark_as_advanced(CUDA_BUILD_CUBIN CUDA_BUILD_EMULATION CUDA_SDK_ROOT_DIR CUDA_VERBOSE_BUILD)
593 find_library(ACCELERATE_FRAMEWORK Accelerate)
594 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
601 if(WIN32 AND NOT CYGWIN)
602 set(GMX_NATIVE_WINDOWS 1)
605 # only bother with finding git and using version.h if the source is a git repo
606 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
608 # We need at least git v1.5.3 be able to parse git's date output. If not
609 # found or the version is too small, we can't generate version information.
612 # Find out the git version
613 if(GIT_FOUND AND NOT GIT_VERSION)
614 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
615 OUTPUT_VARIABLE _exec_out
616 OUTPUT_STRIP_TRAILING_WHITESPACE)
617 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
618 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
619 mark_as_advanced(GIT_VERSION)
622 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
623 message("No compatible git version found, won't be able to generate proper development version information.")
624 set(USE_VERSION_H OFF)
628 set(USE_VERSION_H OFF)
631 ########################################################################
632 # Generate development version info for cache
633 ########################################################################
634 # set(GEN_VERSION_INFO_INTERNAL "ON")
635 # include(gmxGenerateVersionString)
637 ########################################################################
638 # Our own GROMACS tests
639 ########################################################################
641 add_definitions( -DHAVE_CONFIG_H )
642 include_directories(${CMAKE_BINARY_DIR}/src)
643 include_directories(${CMAKE_BINARY_DIR}/include)
644 include_directories(${CMAKE_SOURCE_DIR}/include)
646 include(gmxTestInlineASM)
647 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
649 include(gmxSetBuildInformation)
650 gmx_set_build_information()
651 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
652 # The timestep counter headers do not include config.h
653 add_definitions(-DHAVE_RDTSCP)
654 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
656 include(gmxTestFloatFormat)
657 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
658 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
659 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
661 include(gmxTestLargeFiles)
662 gmx_test_large_files(GMX_LARGEFILES)
664 include(gmxTestSignal)
665 gmx_test_sigusr1(HAVE_SIGUSR1)
667 include(gmxTestInline)
668 gmx_test_inline(INLINE_KEYWORD)
670 include(gmxTestRestrict)
671 gmx_test_restrict(RESTRICT_KEYWORD)
673 include(gmxTestPipes)
674 gmx_test_pipes(HAVE_PIPES)
676 include(gmxTestIsfinite)
677 gmx_test_isfinite(HAVE_ISFINITE)
678 gmx_test__isfinite(HAVE__ISFINITE)
679 gmx_test__finite(HAVE__FINITE)
682 gmx_test_xdr(GMX_SYSTEM_XDR)
683 if(NOT GMX_SYSTEM_XDR)
684 set(GMX_INTERNAL_XDR 1)
685 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
686 endif(NOT GMX_SYSTEM_XDR)
688 # Process nonbonded accelerated kernels settings
689 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
690 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
692 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
694 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
695 if(NOT GNU_SSE2_CFLAG)
696 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
697 endif(NOT GNU_SSE2_CFLAG)
699 if (CMAKE_CXX_COMPILER_LOADED)
700 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
701 if(NOT GNU_SSE2_CXXFLAG)
702 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
703 endif(NOT GNU_SSE2_CXXFLAG)
706 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
708 # Only test the include after we have tried to add the correct flag for SSE2 support
709 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
711 if(NOT HAVE_EMMINTRIN_H)
712 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
713 endif(NOT HAVE_EMMINTRIN_H)
715 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
716 # The user should not be able to set this orthogonally to the acceleration
718 if (NOT ACCELERATION_QUIETLY)
719 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
722 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
724 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
725 if (NOT GNU_SSE4_CFLAG)
726 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
727 endif(NOT GNU_SSE4_CFLAG)
728 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
729 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
730 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
731 # intrinsics when SSE2 support is enabled, so we try that instead.
732 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
733 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
735 if (CMAKE_CXX_COMPILER_LOADED)
736 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
737 if (NOT GNU_SSE4_CXXFLAG)
738 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
739 endif(NOT GNU_SSE4_CXXFLAG)
740 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
741 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
742 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
743 # intrinsics when SSE2 support is enabled, so we try that instead.
744 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
745 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
748 # This must come after we have added the -msse4.1 flag on some platforms.
749 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
751 if(NOT HAVE_SMMINTRIN_H)
752 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
753 endif(NOT HAVE_SMMINTRIN_H)
755 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
756 # The user should not be able to set this orthogonally to the acceleration
757 set(GMX_X86_SSE4_1 1)
759 if (NOT ACCELERATION_QUIETLY)
760 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
763 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
765 # Set the AVX compiler flag for both these choices!
767 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
768 if (NOT GNU_AVX_CFLAG)
769 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
770 endif (NOT GNU_AVX_CFLAG)
771 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
772 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
773 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
775 if (CMAKE_CXX_COMPILER_LOADED)
776 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
777 if (NOT GNU_AVX_CXXFLAG)
778 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
779 endif (NOT GNU_AVX_CXXFLAG)
780 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
781 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
782 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
785 # Set the FMA4 flags (MSVC doesn't require any)
786 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
787 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" GROMACS_C_FLAGS)
788 if (NOT GNU_FMA_CFLAG)
789 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
790 endif(NOT GNU_FMA_CFLAG)
791 if (CMAKE_CXX_COMPILER_LOADED)
792 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" GROMACS_CXX_FLAGS)
793 if (NOT GNU_FMA_CXXFLAG)
794 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
795 endif (NOT GNU_FMA_CXXFLAG)
799 # Only test the header after we have tried to add the flag for AVX support
800 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
802 if(NOT HAVE_IMMINTRIN_H)
803 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
804 endif(NOT HAVE_IMMINTRIN_H)
806 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
807 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
808 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
809 COMPILE_DEFINITIONS "${GROMACS_C_FLAGS}")
811 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
815 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
816 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
817 check_include_file(intrin.h HAVE_INTRIN_H ${GROMACS_C_FLAGS})
819 # The user should not be able to set this orthogonally to the acceleration
820 set(GMX_X86_SSE4_1 1)
823 # But just enable one of the choices internally...
824 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
825 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
826 set(GMX_X86_AVX_128_FMA 1)
827 if (NOT ACCELERATION_QUIETLY)
828 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
831 # If we are not doing AVX_128, it must be AVX_256...
832 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
833 set(GMX_X86_AVX_256 1)
834 if (NOT ACCELERATION_QUIETLY)
835 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
839 elseif(${GMX_CPU_ACCELERATION} STREQUAL "FORTRAN")
841 # Fortran is temporarily disabled while we push in nbNxN kernels.
842 # We need to fake it a bit here to avoid jenkins build errors!
843 # add_definitions(-DGMX_FORTRAN)
845 elseif(${GMX_CPU_ACCELERATION} STREQUAL "BLUEGENE")
846 # GMX_CPU_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
847 if (NOT ACCELERATION_QUIETLY)
848 message(STATUS "Configuring for BlueGene")
851 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
852 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
853 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
854 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
855 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
856 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
857 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
858 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
859 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
860 # Access to /etc/passwd is not available on the back end of BlueGene,
861 # despite being detected by CMake. This can cause linker warnings
862 # about harmless things in src/gmxlib/string2.h.
864 # The automatic testing for endianness does not work for the BlueGene cross-compiler
865 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
866 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
867 elseif(${GMX_CPU_ACCELERATION} STREQUAL "POWER6")
869 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
870 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
871 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
872 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
873 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
874 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
876 if(GMX_FORTRAN OR GMX_POWER6)
878 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).")
879 endif(GMX_THREAD_MPI)
880 enable_language(Fortran)
881 include(FortranCInterface)
882 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
883 if(extra_under_score)
885 endif(extra_under_score)
887 set(prefix "${prefix} ##")
890 set(suffix "## ${suffix}")
892 set(extrasuffix "${suffix}${extrasuffix}")
896 # Don't know if this is needed, but it can't hurt
897 set(extrasuffix "## ${extrasuffix}")
902 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
903 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
905 set(F77_FUNCDEF "${prefix} name ${suffix}")
906 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
908 else(GMX_FORTRAN OR GMX_POWER6)
909 set(F77_FUNCDEF "name ## _")
910 set(F77_FUNCDEF_ "name ## _")
911 endif(GMX_FORTRAN OR GMX_POWER6)
913 # Process QM/MM Settings
914 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
915 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
916 set(GMX_QMMM_GAUSSIAN 1)
917 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
918 set(GMX_QMMM_MOPAC 1)
919 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
920 set(GMX_QMMM_GAMESS 1)
921 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
923 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
925 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
926 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
927 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
929 # Process FFT library settings - if not OpenMM build
930 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
933 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
939 find_package(FFTW COMPONENTS ${FFTW})
940 string(TOUPPER "${FFTW}" FFTW)
941 set(PKG_FFT "${${FFTW}_PKG}")
942 include_directories(${${FFTW}_INCLUDE_DIRS})
943 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
944 if(NOT ${FFTW}_FOUND)
945 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)!")
946 endif(NOT ${FFTW}_FOUND)
950 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
951 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
952 endif (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
954 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
955 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
956 find_package(MKL REQUIRED)
957 include_directories(${MKL_INCLUDE_DIR})
958 set(FFT_LIBRARIES ${MKL_LIBRARIES})
959 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
964 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
965 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
966 # set(GMX_FFT_ACML 1)
967 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
968 MESSAGE(STATUS "Using internal FFT library - fftpack")
969 set(GMX_FFT_FFTPACK 1)
970 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
971 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
972 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
974 # enable threaded fftw3 if we've found it
975 if(FFTW3_THREADS OR FFTW3F_THREADS)
976 add_definitions(-DFFT5D_FFTW_THREADS)
979 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
980 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
981 # MKL has BLAS/LAPACK routines
982 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
983 if(GMX_EXTERNAL_BLAS)
985 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
987 set(BLAS_FIND_QUIETLY ON)
990 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
992 MESSAGE(STATUS "Using internal BLAS library")
993 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
996 endif(GMX_EXTERNAL_BLAS)
997 if(GMX_EXTERNAL_LAPACK)
999 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
1000 else(GMX_LAPACK_USER)
1001 set(LAPACK_FIND_QUIETLY ON)
1002 find_package(LAPACK)
1004 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
1006 MESSAGE(STATUS "Using internal LAPACK library")
1007 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
1009 endif(GMX_LAPACK_USER)
1010 endif(GMX_EXTERNAL_LAPACK)
1012 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1013 mark_as_advanced(GMX_EXTERNAL_BLAS)
1015 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1017 if(GMX_LOAD_PLUGINS)
1018 if(CYGWIN OR NOT WIN32)
1019 # Native Windows does not have, nor need dlopen
1020 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1021 include(gmxTestdlopen)
1022 gmx_test_dlopen(HAVE_DLOPEN)
1025 # so, should we use plug-ins?
1026 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1029 "Found the ability to use plug-ins when building shared libaries, "
1030 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1033 if(NOT GMX_VMD_PLUGIN_PATH)
1036 set(GMX_USE_PLUGINS ON)
1037 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1038 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1042 endif(GMX_LOAD_PLUGINS)
1043 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1045 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1046 if(NOT CMAKE_CROSSCOMPILING)
1047 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1049 message(STATUS "Building the man pages is not available when "
1050 "cross-compiling the developer version from git")
1053 #make sure source package contains all man pages
1054 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1055 message(FATAL_ERROR "Man pages are missing from source package.")
1058 mark_as_advanced(GMX_BUILD_MANPAGES)
1060 # Math and thread libraries must often come after all others when linking...
1062 list(APPEND GMX_EXTRA_LIBRARIES m)
1066 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1067 "Path to swindirect.h")
1068 include_directories(${COREWRAP_INCLUDE_DIR})
1071 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1072 # these are set after everything else
1073 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1074 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1076 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1077 "Flags used by the compiler during all build types" FORCE)
1078 if (CMAKE_CXX_COMPILER_LOADED)
1079 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1080 "Flags used by the compiler during all build types" FORCE)
1082 set(CMAKE_EXE_LINKER_FLAGS
1083 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1084 CACHE STRING "Linker flags for creating executables" FORCE)
1085 set(CMAKE_SHARED_LINKER_FLAGS
1086 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1087 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1088 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1091 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1092 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1093 unset(OpenMP_C_FLAGS CACHE)
1094 unset(OpenMP_CXX_FLAGS CACHE)
1095 unset(OpenMP_LINKER_FLAGS CACHE)
1096 unset(OpenMP_SHARED_LINKER_FLAGS)
1099 ######################################
1100 # Output compiler and CFLAGS used
1101 ######################################
1102 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1103 if (CMAKE_CXX_COMPILER_LOADED)
1104 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1107 ########################################################################
1108 # Specify install locations and which subdirectories to process #
1109 ########################################################################
1110 if (GMX_USE_RELATIVE_INSTALL_PATH)
1111 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1112 mark_as_advanced(GMX_INSTALL_PREFIX)
1114 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1117 if ( NOT DEFINED GMXLIB )
1120 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1121 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1122 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1123 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1124 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1126 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1128 ##################################################################
1129 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1130 ##################################################################
1131 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1132 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1133 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1134 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1135 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1138 #COPYING file: Only necessary for binary distributions.
1139 #Simpler to always install.
1140 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1142 add_subdirectory(share)
1143 add_subdirectory(include)
1144 add_subdirectory(src)
1145 add_subdirectory(scripts)
1147 #######################
1149 #######################
1151 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1152 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1154 ###########################
1155 ADD_CUSTOM_TARGET(uninstall
1156 "${CMAKE_COMMAND}" -P
1157 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1158 ###########################
1161 ########################################################################
1163 ########################################################################
1166 mark_as_advanced(BUILD_TESTING)
1169 add_subdirectory(tests)