1 cmake_minimum_required(VERSION 2.8)
2 # Keep CMake suitably quiet on Cygwin
3 set(CMAKE_LEGACY_CYGWIN_WIN32 0) # Remove when CMake >= 2.8.4 is required
5 # Allows CPack to act differently for normal tools and mdrun (e.g. because of MPI)
6 set(CPACK_COMPONENT_GROUP_TOOLS_DESCRIPTION "All GROMACS executable tools")
7 set(CPACK_COMPONENT_GROUP_MDRUN_DESCRIPTION "GROMACS executable for running simulations")
9 # override bugs on OS X where Cmake picks gcc (GNU) for C instead of system default cc (Clang).
11 set(CMAKE_C_COMPILER_INIT "cc")
16 mark_as_advanced(DART_ROOT)
18 # PROJECT_VERSION should have the following structure:
19 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
21 # The "-dev" suffix is important to keep because it makes possible to distinguish
22 # between a build from official release and a build from git release branch on a
23 # machine with no git.
25 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
26 set(PROJECT_VERSION "4.6-dev")
27 set(CUSTOM_VERSION_STRING ""
28 CACHE STRING "Custom version string (if empty, use hard-coded default)")
29 mark_as_advanced(CUSTOM_VERSION_STRING)
30 if (CUSTOM_VERSION_STRING)
31 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
32 endif (CUSTOM_VERSION_STRING)
34 # It is a bit irritating, but this has to be set separately for now!
35 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
36 SET(CPACK_PACKAGE_VERSION_MINOR "6")
37 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
39 # The numerical gromacs version. It is 40600 for 4.6.0.
40 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
42 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
43 if(CPACK_PACKAGE_VERSION_PATCH)
45 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
48 # The API version tracks the numerical Gromacs version (for now).
49 # It is potentially different from the Gromacs version in the future, if
50 # the programs/libraries diverge from the presumably more stable API.
51 # The #define GMX_API_VERSION in version.h is set to this value to
52 # provide backward compatibility of software written against the Gromacs API.
53 set(API_VERSION ${NUM_VERSION})
55 # Cmake modules/macros are in a subdirectory to keep this file cleaner
56 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
58 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
59 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
62 if(NOT CMAKE_BUILD_TYPE)
63 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
64 endif(NOT CMAKE_BUILD_TYPE)
68 set(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.")
69 mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH)
71 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
72 set(CPACK_PACKAGE_VENDOR "gromacs.org")
73 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
74 if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
75 set(CPACK_SET_DESTDIR "ON")
77 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
78 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
79 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
80 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
81 set(CPACK_SOURCE_IGNORE_FILES ".isreposource;.git;.gitignore")
82 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
83 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
84 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
86 #must come after all cpack settings!
89 ########################################################################
90 # Check and warn if cache generated on a different host is being reused
91 ########################################################################
93 execute_process(COMMAND hostname
94 OUTPUT_VARIABLE TMP_HOSTNAME
95 OUTPUT_STRIP_TRAILING_WHITESPACE)
96 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
98 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
99 is being reused! This could lead to inconsitencies; therefore, it is
100 recommended to regenerate the cache!")
102 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
103 "Hostname of the machine where the cache was generated.")
106 ########################################################################
107 # User input options - enable C++ - before any CXX flags are changed #
108 ########################################################################
109 option(GMX_GPU "Enable GPU acceleration" ON)
110 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
111 option(GMX_FORCE_CXX "Enable C++ compilation even if not necessary" OFF)
112 mark_as_advanced(GMX_FORCE_CXX)
113 if(GMX_GPU OR GMX_OPENMM OR GMX_FORCE_CXX)
117 ########################################################################
118 # Fix stupid flags on Windows
119 ########################################################################
120 SET(SHARED_LIBS_DEFAULT ON)
121 IF( WIN32 AND NOT CYGWIN)
122 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
123 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
124 SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows
126 IF (GMX_PREFER_STATIC_LIBS)
127 #Only setting Debug and Release flags. Others configurations current not used.
128 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
129 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
130 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
131 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
132 if(CMAKE_CXX_COMPILER_LOADED)
133 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
134 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
135 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
136 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
140 #Workaround for cmake bug 13174. Replace deprecated options.
141 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
142 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
143 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
145 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" AND CMAKE_CXX_COMPILER_LOADED)
146 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
147 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
148 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
150 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
151 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
156 ########################################################################
157 # User input options #
158 ########################################################################
159 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
160 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
161 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
162 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
163 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
164 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
165 mark_as_advanced(GMX_POWERPC_INVSQRT)
166 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
167 mark_as_advanced(GMX_FAHCORE)
169 include(gmxDetectAcceleration)
170 if(NOT DEFINED GMX_CPU_ACCELERATION)
171 if(CMAKE_CROSSCOMPILING)
172 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
173 else(CMAKE_CROSSCOMPILING)
174 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
175 endif(CMAKE_CROSSCOMPILING)
176 endif(NOT DEFINED GMX_CPU_ACCELERATION)
178 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
179 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
181 set(GMX_FFT_LIBRARY "fftw3"
182 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
183 option(GMX_DISABLE_FFTW_MEASURE
184 "Do not optimize FFTW setups (not needed with SSE)" OFF)
185 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
186 set(GMX_QMMM_PROGRAM "none"
187 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
188 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
189 mark_as_advanced(GMX_BROKEN_CALLOC)
190 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
191 mark_as_advanced(GMX_MPI_IN_PLACE)
192 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
193 mark_as_advanced(GMX_LOAD_PLUGINS)
195 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
197 option(USE_VERSION_H "Generate development version string/information" ON)
198 mark_as_advanced(USE_VERSION_H)
200 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)
203 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)
204 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
207 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
208 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
210 ######################################################################
212 # these need ot be done early (before further tests).
213 #####################################################################
215 # cmake/Check{C,CXX}CompilerFlag.cmake are lifted from CMake git next
216 # branch (proposed for v2.8.9) to be able to detect invalid options
217 # with the Intel Compilers.
218 # Remove these files from the source tree when a CMake version that
219 # includes the features in question becomes required.
220 include(CheckCCompilerFlag)
221 if(CMAKE_CXX_COMPILER_LOADED)
222 include(CheckCXXCompilerFlag)
225 # OpenMP check must come before other CFLAGS!
229 #- only set linker flag, if user didn't set them manual
230 #- cmake on windows doesn't support linker flags passed to target_link_libraries
231 # (cmake treats /openmp as \openmp library file) and no openmp linker flags are needed
232 if(NOT (WIN32 AND NOT CYGWIN))
233 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
234 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
235 set(OpenMP_SHARED_LINKER_FLAGS "")
237 if(NOT DEFINED OpenMP_LINKER_FLAGS)
238 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
240 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
241 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
247 "Compiler not supporting OpenMP. This might hurt your performance a lot, "
248 "in particular with GPUs. Try using a different compiler (Intel is good on x86) "
249 "if you can - for now we are proceeding by turning off OpenMP.")
250 set(GMX_OPENMP OFF CACHE STRING "Compiler does not support OpenMP." FORCE)
258 include(gmxGetCompilerVersion)
259 get_compiler_version()
261 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
262 # Detect here whether applying a workaround is needed and will apply it later
263 # on the affected files.
264 include(gmxGCC44O3BugWorkaround)
265 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
267 ########################################################################
268 # Set up binary and library suffixing
269 ########################################################################
270 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
271 set(GMX_LIBS_SUFFIX ""
272 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
273 if (GMX_DEFAULT_SUFFIX)
274 set(GMX_BINARY_SUFFIX "")
275 set(GMX_LIBS_SUFFIX "")
277 set(GMX_BINARY_SUFFIX "_mpi")
278 set(GMX_LIBS_SUFFIX "_mpi")
281 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
282 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
285 set (GMX_BINARY_SUFFIX "-openmm")
286 set (GMX_LIBS_SUFFIX "_openmm")
288 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
289 if (NOT SUFFIX_QUIETLY)
290 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
291 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
292 endif (NOT SUFFIX_QUIETLY)
293 else(GMX_DEFAULT_SUFFIX)
294 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
295 if (NOT SUFFIX_QUIETLY)
296 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
297 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
298 endif (NOT SUFFIX_QUIETLY)
299 endif(GMX_DEFAULT_SUFFIX)
300 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
304 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
306 if(GMX_SOFTWARE_INVSQRT)
307 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
308 endif(GMX_SOFTWARE_INVSQRT)
309 if(GMX_POWERPC_INVSQRT)
310 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
311 endif(GMX_POWERPC_INVSQRT)
313 ########################################################################
314 #Process MPI settings
315 ########################################################################
316 include(gmxManageMPI)
318 #######################################################################
319 # Check for options incompatible with OpenMM build #
320 #######################################################################
322 # we'll use the built-in fft to avoid unnecessary dependencies
323 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
324 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
325 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
326 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
327 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
330 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
333 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
334 set(GMX_THREAD_MPI OFF CACHE BOOL
335 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
336 endif(GMX_THREAD_MPI)
338 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
339 set(GMX_OPENMP OFF CACHE BOOL
340 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
342 if(GMX_SOFTWARE_INVSQRT)
343 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
344 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
345 endif(GMX_SOFTWARE_INVSQRT)
346 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
347 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
348 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
349 set(GMX_CPU_ACCELERATION "None" CACHE STRING
350 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
353 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
356 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
358 # mark as advanced the unused variables
359 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
360 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
362 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
363 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
367 ########################################################################
368 # Basic system tests (standard libraries, headers, functions, types) #
369 ########################################################################
370 include(CheckIncludeFiles)
371 check_include_files(string.h HAVE_STRING_H)
372 check_include_files(math.h HAVE_MATH_H)
373 check_include_files(limits.h HAVE_LIMITS_H)
374 check_include_files(memory.h HAVE_MEMORY_H)
375 check_include_files(unistd.h HAVE_UNISTD_H)
376 check_include_files(direct.h HAVE_DIRECT_H)
377 check_include_files(pwd.h HAVE_PWD_H)
378 check_include_files(stdint.h HAVE_STDINT_H)
379 check_include_files(stdlib.h HAVE_STDLIB_H)
380 check_include_files(pthread.h HAVE_PTHREAD_H)
381 check_include_files(dirent.h HAVE_DIRENT_H)
382 check_include_files(inttypes.h HAVE_INTTYPES_H)
383 check_include_files(regex.h HAVE_REGEX_H)
384 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
385 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
386 check_include_files(sys/time.h HAVE_SYS_TIME_H)
387 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
388 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
389 check_include_files(io.h HAVE_IO_H)
390 check_include_files(sched.h HAVE_SCHED_H)
392 include(CheckFunctionExists)
393 check_function_exists(strcasecmp HAVE_STRCASECMP)
394 check_function_exists(strdup HAVE_STRDUP)
395 check_function_exists(vprintf HAVE_VPRINTF)
396 check_function_exists(memcmp HAVE_MEMCMP)
397 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
398 check_function_exists(memalign HAVE_MEMALIGN)
399 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
400 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
401 check_function_exists(isnan HAVE_ISNAN)
402 check_function_exists(_isnan HAVE__ISNAN)
403 check_function_exists(fsync HAVE_FSYNC)
404 check_function_exists(_fileno HAVE__FILENO)
405 check_function_exists(fileno HAVE_FILENO)
406 check_function_exists(_commit HAVE__COMMIT)
407 check_function_exists(lstat HAVE_LSTAT)
408 check_function_exists(sigaction HAVE_SIGACTION)
409 check_function_exists(sysconf HAVE_SYSCONF)
410 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
411 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
412 check_function_exists(rsqrt HAVE_RSQRT)
413 check_function_exists(rsqrtf HAVE_RSQRTF)
414 check_function_exists(sqrtf HAVE_SQRTF)
416 include(CheckLibraryExists)
417 check_library_exists(m sqrt "" HAVE_LIBM)
418 check_library_exists(m cbrt "" HAVE_CBRT)
421 include(CheckTypeSize)
423 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
424 check_type_size("int" SIZEOF_INT)
425 check_type_size("long int" SIZEOF_LONG_INT)
426 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
427 check_type_size("off_t" SIZEOF_OFF_T)
428 check_type_size("void *" SIZEOF_VOIDP)
430 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
432 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
433 set(GMX_64_BIT FALSE)
434 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
436 # Check for some basic types that we *need*, so set these to int if they are not present
437 check_type_size(uid_t uid_t)
444 check_type_size(gid_t gid_t)
451 check_type_size(size_t size_t)
458 check_type_size(off_t off_t)
465 include(TestBigEndian)
466 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
471 ########################################################################
472 # Find external packages #
473 ########################################################################
475 if(GMX_PREFER_STATIC_LIBS)
476 # On Linux .a is the static library suffix, on Mac OS X .lib can also
477 # be used, so we'll add both to the preference list.
478 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
479 if(SHARED_LIBS_DEFAULT)
480 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
481 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
482 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
483 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
484 set(SHARED_LIBS_DEFAULT OFF)
489 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
491 option(GMX_XML "Use libxml2 to parse xml files" ON)
493 find_package(LibXml2)
496 include_directories(${LIBXML2_INCLUDE_DIR})
497 set(PKG_XML libxml-2.0)
498 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
503 option(GMX_GSL "Add support for gsl" OFF)
508 include_directories(${GSL_INCLUDE_DIR})
514 option(GMX_X11 "Use X window system" OFF)
517 # X11 includes/libraries are only set in the ngmx subdirectory!
524 set(THREAD_MPI_LIB thread_mpi)
526 tmpi_get_source_list(THREAD_MPI_SRC)
527 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
530 tmpi_get_source_list(THREAD_MPI_SRC NOMPI)
531 endif(GMX_THREAD_MPI)
534 set(CUDA_BUILD_EMULATION OFF)
535 find_package(CUDA 3.1 REQUIRED)
536 add_definitions(-DGMX_OPENMM)
537 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
538 set(CUDA_VERBOSE_BUILD ON)
546 message(WARNING "GPU acceleration is not available in double precision, disabled!")
547 set(GMX_GPU OFF CACHE BOOL "Enable GPU acceleration" FORCE)
553 # We support CUDA >=v3.2 on *nix, but <= v4.1 doesn't work with MSVC
555 find_package(CUDA 4.1)
557 find_package(CUDA 3.2)
560 if (NOT EXISTS ${CUDA_TOOLKIT_ROOT_DIR})
561 message(FATAL_ERROR "
562 mdrun supports native GPU acceleration on NVIDIA hardware with compute
563 capability >=2.0. This requires the NVIDIA CUDA library, which was not
564 found; the location can be hinted by setting CUDA_TOOLKIT_ROOT_DIR.
566 CPU or GPU acceleration can be selected at runtime, but if you are
567 sure you can not make use of GPU acceleration, disable it by setting
568 the CMake variable GMX_GPU=OFF.")
573 In order to use GPU acceleration efficiently, mdrun requires OpenMP multithreding.
574 Without OpenMP only a single CPU core per GPU can be used which is suboptimal.
575 Note that with MPI multiple processes can be forced to use a single GPU, but this
576 typically inefficient.")
579 include(gmxManageNvccConfig)
581 # Check whether we can use atomic operations needed for polling wait for GPU
582 # (to avoid the cudaStreamSynchronize + ECC bug).
583 # With thread-MPI testing atomics has already been carried out, but without
584 # thread-MPI we need to invoke the atomics test independently.
585 if (NOT GMX_THREAD_MPI)
586 set(TEST_TMPI_ATOMICS_ONLY ON CACHE INTERNAL
587 "Test only the atomic operations of thread-MPI.")
591 # we need this linker flag in case if we have ld >= 2.22 (typically with gcc 4.5+),
592 # but it's too cumbersome to check the ld version and the flag should not hurt
593 if(CMAKE_COMPILER_IS_GNUCC)
594 set(GROMACS_LINKER_FLAGS "-Wl,--add-needed ${GROMACS_LINKER_FLAGS}")
597 # annoyingly enough, FindCUDA leaves a few variables behind as non-advanced
598 mark_as_advanced(CUDA_BUILD_CUBIN CUDA_BUILD_EMULATION CUDA_SDK_ROOT_DIR CUDA_VERBOSE_BUILD)
602 find_library(ACCELERATE_FRAMEWORK Accelerate)
603 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
610 if(WIN32 AND NOT CYGWIN)
611 set(GMX_NATIVE_WINDOWS 1)
614 # only bother with finding git and using version.h if the source is a git repo
615 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
617 # We need at least git v1.5.3 be able to parse git's date output. If not
618 # found or the version is too small, we can't generate version information.
621 # Find out the git version
622 if(GIT_FOUND AND NOT GIT_VERSION)
623 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
624 OUTPUT_VARIABLE _exec_out
625 OUTPUT_STRIP_TRAILING_WHITESPACE)
626 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
627 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
628 mark_as_advanced(GIT_VERSION)
631 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
632 message("No compatible git version found, won't be able to generate proper development version information.")
633 set(USE_VERSION_H OFF)
637 set(USE_VERSION_H OFF)
640 ########################################################################
641 # Generate development version info for cache
642 ########################################################################
643 # set(GEN_VERSION_INFO_INTERNAL "ON")
644 # include(gmxGenerateVersionString)
646 ########################################################################
647 # Our own GROMACS tests
648 ########################################################################
650 add_definitions( -DHAVE_CONFIG_H )
651 include_directories(${CMAKE_BINARY_DIR}/src)
652 include_directories(${CMAKE_BINARY_DIR}/include)
653 include_directories(${CMAKE_SOURCE_DIR}/include)
655 include(gmxTestInlineASM)
656 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
658 include(gmxSetBuildInformation)
659 gmx_set_build_information()
660 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
661 # The timestep counter headers do not include config.h
662 add_definitions(-DHAVE_RDTSCP)
663 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
665 include(gmxTestFloatFormat)
666 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
667 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
668 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
670 include(gmxTestLargeFiles)
671 gmx_test_large_files(GMX_LARGEFILES)
673 include(gmxTestSignal)
674 gmx_test_sigusr1(HAVE_SIGUSR1)
676 include(gmxTestInline)
677 gmx_test_inline(INLINE_KEYWORD)
679 include(gmxTestRestrict)
680 gmx_test_restrict(RESTRICT_KEYWORD)
682 include(gmxTestPipes)
683 gmx_test_pipes(HAVE_PIPES)
685 include(gmxTestIsfinite)
686 gmx_test_isfinite(HAVE_ISFINITE)
687 gmx_test__isfinite(HAVE__ISFINITE)
688 gmx_test__finite(HAVE__FINITE)
691 gmx_test_xdr(GMX_SYSTEM_XDR)
692 if(NOT GMX_SYSTEM_XDR)
693 set(GMX_INTERNAL_XDR 1)
694 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
695 endif(NOT GMX_SYSTEM_XDR)
697 # Process nonbonded accelerated kernels settings
698 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
699 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
701 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
703 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
704 if(NOT GNU_SSE2_CFLAG)
705 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
706 endif(NOT GNU_SSE2_CFLAG)
708 if (CMAKE_CXX_COMPILER_LOADED)
709 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
710 if(NOT GNU_SSE2_CXXFLAG)
711 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
712 endif(NOT GNU_SSE2_CXXFLAG)
715 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
717 # Only test the include after we have tried to add the correct flag for SSE2 support
718 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
720 if(NOT HAVE_EMMINTRIN_H)
721 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
722 endif(NOT HAVE_EMMINTRIN_H)
724 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
725 # The user should not be able to set this orthogonally to the acceleration
727 if (NOT ACCELERATION_QUIETLY)
728 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
731 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
733 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
734 if (NOT GNU_SSE4_CFLAG)
735 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
736 endif(NOT GNU_SSE4_CFLAG)
737 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
738 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
739 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
740 # intrinsics when SSE2 support is enabled, so we try that instead.
741 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
742 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
744 if (CMAKE_CXX_COMPILER_LOADED)
745 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
746 if (NOT GNU_SSE4_CXXFLAG)
747 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
748 endif(NOT GNU_SSE4_CXXFLAG)
749 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
750 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
751 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
752 # intrinsics when SSE2 support is enabled, so we try that instead.
753 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
754 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
757 # This must come after we have added the -msse4.1 flag on some platforms.
758 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
760 if(NOT HAVE_SMMINTRIN_H)
761 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
762 endif(NOT HAVE_SMMINTRIN_H)
764 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
765 # The user should not be able to set this orthogonally to the acceleration
766 set(GMX_X86_SSE4_1 1)
768 if (NOT ACCELERATION_QUIETLY)
769 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
772 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
774 # Set the AVX compiler flag for both these choices!
776 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
777 if (NOT GNU_AVX_CFLAG)
778 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
779 endif (NOT GNU_AVX_CFLAG)
780 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
781 message(WARNING "No C AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
782 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
784 if (CMAKE_CXX_COMPILER_LOADED)
785 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
786 if (NOT GNU_AVX_CXXFLAG)
787 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
788 endif (NOT GNU_AVX_CXXFLAG)
789 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
790 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
791 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
794 # Set the FMA4 flags (MSVC doesn't require any)
795 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
796 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" GROMACS_C_FLAGS)
797 if (NOT GNU_FMA_CFLAG)
798 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or disable AVX_128_FMA for much lower performance.")
799 endif(NOT GNU_FMA_CFLAG)
800 if (CMAKE_CXX_COMPILER_LOADED)
801 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" GROMACS_CXX_FLAGS)
802 if (NOT GNU_FMA_CXXFLAG)
803 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or disable AVX_128_FMA for much lower performance.")
804 endif (NOT GNU_FMA_CXXFLAG)
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_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")
948 find_package(FFTW COMPONENTS ${FFTW})
949 string(TOUPPER "${FFTW}" FFTW)
950 set(PKG_FFT "${${FFTW}_PKG}")
951 include_directories(${${FFTW}_INCLUDE_DIRS})
952 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
953 if(NOT ${FFTW}_FOUND)
954 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)!")
955 endif(NOT ${FFTW}_FOUND)
959 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
960 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
961 endif (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
963 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
964 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
965 find_package(MKL REQUIRED)
966 include_directories(${MKL_INCLUDE_DIR})
967 set(FFT_LIBRARIES ${MKL_LIBRARIES})
968 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
973 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
974 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
975 # set(GMX_FFT_ACML 1)
976 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
977 MESSAGE(STATUS "Using internal FFT library - fftpack")
978 set(GMX_FFT_FFTPACK 1)
979 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
980 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
981 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
983 # enable threaded fftw3 if we've found it
984 if(FFTW3_THREADS OR FFTW3F_THREADS)
985 add_definitions(-DFFT5D_FFTW_THREADS)
988 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
989 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
990 # MKL has BLAS/LAPACK routines
991 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
992 if(GMX_EXTERNAL_BLAS)
994 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
996 set(BLAS_FIND_QUIETLY ON)
999 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
1001 MESSAGE(STATUS "Using internal BLAS library")
1002 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
1004 endif(GMX_BLAS_USER)
1005 endif(GMX_EXTERNAL_BLAS)
1006 if(GMX_EXTERNAL_LAPACK)
1007 if (GMX_LAPACK_USER)
1008 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
1009 else(GMX_LAPACK_USER)
1010 set(LAPACK_FIND_QUIETLY ON)
1011 find_package(LAPACK)
1013 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
1015 MESSAGE(STATUS "Using internal LAPACK library")
1016 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
1018 endif(GMX_LAPACK_USER)
1019 endif(GMX_EXTERNAL_LAPACK)
1021 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1022 mark_as_advanced(GMX_EXTERNAL_BLAS)
1024 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1026 if(GMX_LOAD_PLUGINS)
1027 if(CYGWIN OR NOT WIN32)
1028 # Native Windows does not have, nor need dlopen
1029 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1030 include(gmxTestdlopen)
1031 gmx_test_dlopen(HAVE_DLOPEN)
1034 # so, should we use plug-ins?
1035 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1038 "Found the ability to use plug-ins when building shared libaries, "
1039 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1042 if(NOT GMX_VMD_PLUGIN_PATH)
1045 set(GMX_USE_PLUGINS ON)
1046 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1047 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1051 endif(GMX_LOAD_PLUGINS)
1052 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1054 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1055 if(NOT CMAKE_CROSSCOMPILING)
1056 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1058 message(STATUS "Building the man pages is not available when "
1059 "cross-compiling the developer version from git")
1062 #make sure source package contains all man pages
1063 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1064 message(FATAL_ERROR "Man pages are missing from source package.")
1067 mark_as_advanced(GMX_BUILD_MANPAGES)
1069 # Math and thread libraries must often come after all others when linking...
1071 list(APPEND GMX_EXTRA_LIBRARIES m)
1075 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1076 "Path to swindirect.h")
1077 include_directories(${COREWRAP_INCLUDE_DIR})
1080 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1081 # these are set after everything else
1082 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1083 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1085 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1086 "Flags used by the compiler during all build types" FORCE)
1087 if (CMAKE_CXX_COMPILER_LOADED)
1088 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1089 "Flags used by the compiler during all build types" FORCE)
1091 set(CMAKE_EXE_LINKER_FLAGS
1092 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1093 CACHE STRING "Linker flags for creating executables" FORCE)
1094 set(CMAKE_SHARED_LINKER_FLAGS
1095 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1096 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1097 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1100 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1101 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1102 unset(OpenMP_C_FLAGS CACHE)
1103 unset(OpenMP_CXX_FLAGS CACHE)
1104 unset(OpenMP_LINKER_FLAGS CACHE)
1105 unset(OpenMP_SHARED_LINKER_FLAGS)
1107 ######################################
1108 # Output compiler and CFLAGS used
1109 ######################################
1110 execute_process(COMMAND ${CMAKE_C_COMPILER} --version RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1111 #try executing just the compiler command if that failed...
1113 execute_process(COMMAND ${CMAKE_C_COMPILER} RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1115 string(LENGTH "${CC_VERSION}" len)
1117 string(REGEX MATCH "[^\n]+" CC_VERSION "${CC_VERSION}")
1120 set(BUILD_COMPILER "@CMAKE_C_COMPILER@ @CMAKE_C_COMPILER_ID@ @CC_VERSION@")
1121 set(BUILD_CFLAGS "@CMAKE_C_FLAGS@")
1122 if(CMAKE_BUILD_TYPE STREQUAL "Debug")
1123 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_DEBUG@")
1124 elseif(CMAKE_BUILD_TYPE STREQUAL "Release")
1125 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELEASE@")
1126 elseif(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")
1127 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_MINSIZEREL@")
1128 elseif(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo")
1129 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELWITHDEBINFO@")
1133 ########################################################################
1134 # Specify install locations and which subdirectories to process #
1135 ########################################################################
1136 if (GMX_USE_RELATIVE_INSTALL_PATH)
1137 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1138 mark_as_advanced(GMX_INSTALL_PREFIX)
1140 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1143 if ( NOT DEFINED GMXLIB )
1146 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1147 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1148 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1149 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1150 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1152 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1154 ##################################################################
1155 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1156 ##################################################################
1157 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1158 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1159 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1160 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1161 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1164 #COPYING file: Only necessary for binary distributions.
1165 #Simpler to always install.
1166 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1168 add_subdirectory(share)
1169 add_subdirectory(include)
1170 add_subdirectory(src)
1171 add_subdirectory(scripts)
1173 #######################
1175 #######################
1177 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1178 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1180 ###########################
1181 ADD_CUSTOM_TARGET(uninstall
1182 "${CMAKE_COMMAND}" -P
1183 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1184 ###########################
1187 ########################################################################
1189 ########################################################################
1192 mark_as_advanced(BUILD_TESTING)
1195 add_subdirectory(tests)