2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2012, by the GROMACS development team, led by
5 # David van der Spoel, Berk Hess, Erik Lindahl, and including many
6 # others, as listed in the AUTHORS file in the top-level source
7 # directory and at http://www.gromacs.org.
9 # GROMACS is free software; you can redistribute it and/or
10 # modify it under the terms of the GNU Lesser General Public License
11 # as published by the Free Software Foundation; either version 2.1
12 # of the License, or (at your option) any later version.
14 # GROMACS is distributed in the hope that it will be useful,
15 # but WITHOUT ANY WARRANTY; without even the implied warranty of
16 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 # Lesser General Public License for more details.
19 # You should have received a copy of the GNU Lesser General Public
20 # License along with GROMACS; if not, see
21 # http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 # If you want to redistribute modifications to GROMACS, please
25 # consider that scientific software is very special. Version
26 # control is crucial - bugs must be traceable. We will be happy to
27 # consider code for inclusion in the official distribution, but
28 # derived work must not be called official GROMACS. Details are found
29 # in the README & COPYING files - if they are missing, get the
30 # official version at http://www.gromacs.org.
32 # To help us fund GROMACS development, we humbly ask that you cite
33 # the research papers on the package. Check out http://www.gromacs.org.
35 cmake_minimum_required(VERSION 2.8)
36 # Keep CMake suitably quiet on Cygwin
37 set(CMAKE_LEGACY_CYGWIN_WIN32 0) # Remove when CMake >= 2.8.4 is required
39 # Allows CPack to act differently for normal tools and mdrun (e.g. because of MPI)
40 set(CPACK_COMPONENT_GROUP_TOOLS_DESCRIPTION "All GROMACS executable tools")
41 set(CPACK_COMPONENT_GROUP_MDRUN_DESCRIPTION "GROMACS executable for running simulations")
43 # override bugs on OS X where Cmake picks gcc (GNU) for C instead of system default cc (Clang).
45 set(CMAKE_C_COMPILER_INIT "cc")
50 mark_as_advanced(DART_ROOT)
52 # PROJECT_VERSION should have the following structure:
53 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
55 # The "-dev" suffix is important to keep because it makes possible to distinguish
56 # between a build from official release and a build from git release branch on a
57 # machine with no git.
59 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
60 set(PROJECT_VERSION "4.6-beta1-dev")
61 set(CUSTOM_VERSION_STRING ""
62 CACHE STRING "Custom version string (if empty, use hard-coded default)")
63 mark_as_advanced(CUSTOM_VERSION_STRING)
64 if (CUSTOM_VERSION_STRING)
65 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
66 endif (CUSTOM_VERSION_STRING)
68 # It is a bit irritating, but this has to be set separately for now!
69 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
70 SET(CPACK_PACKAGE_VERSION_MINOR "6")
71 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
73 # The numerical gromacs version. It is 40600 for 4.6.0.
74 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
76 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
77 if(CPACK_PACKAGE_VERSION_PATCH)
79 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
82 # The API version tracks the numerical Gromacs version (for now).
83 # It is potentially different from the Gromacs version in the future, if
84 # the programs/libraries diverge from the presumably more stable API.
85 # The #define GMX_API_VERSION in version.h is set to this value to
86 # provide backward compatibility of software written against the Gromacs API.
87 set(API_VERSION ${NUM_VERSION})
89 # Cmake modules/macros are in a subdirectory to keep this file cleaner
90 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
92 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
93 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
96 include(gmxBuildTypeReference)
98 if(NOT CMAKE_BUILD_TYPE)
99 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
100 endif(NOT CMAKE_BUILD_TYPE)
104 set(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.")
105 mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH)
107 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
108 set(CPACK_PACKAGE_VENDOR "gromacs.org")
109 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
110 if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
111 set(CPACK_SET_DESTDIR "ON")
113 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
114 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
115 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
116 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
117 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
118 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
119 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
120 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
122 #must come after all cpack settings!
125 ########################################################################
126 # Check and warn if cache generated on a different host is being reused
127 ########################################################################
129 execute_process(COMMAND hostname
130 OUTPUT_VARIABLE TMP_HOSTNAME
131 OUTPUT_STRIP_TRAILING_WHITESPACE)
132 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
134 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
135 is being reused! This could lead to inconsitencies; therefore, it is
136 recommended to regenerate the cache!")
138 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
139 "Hostname of the machine where the cache was generated.")
142 ########################################################################
143 # User input options - enable C++ - before any CXX flags are changed #
144 ########################################################################
146 # decide on GPU settings based on user-settings and GPU/CUDA detection
147 include(gmxManageGPU)
149 # TODO: move OpenMM to contrib
150 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (not fully supported)" OFF)
151 mark_as_advanced(GMX_OPENMM)
153 option(GMX_FORCE_CXX "Enable C++ compilation even if not necessary" OFF)
154 mark_as_advanced(GMX_FORCE_CXX)
156 if(GMX_GPU OR GMX_OPENMM OR GMX_FORCE_CXX)
159 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
161 ########################################################################
162 # Fix stupid flags on Windows
163 ########################################################################
164 SET(SHARED_LIBS_DEFAULT ON)
165 IF( WIN32 AND NOT CYGWIN)
166 if (NOT BUILD_SHARED_LIBS)
167 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
168 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
169 SET(SHARED_LIBS_DEFAULT OFF)
171 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
174 IF (GMX_PREFER_STATIC_LIBS)
175 #Only setting Debug and Release flags. Others configurations current not used.
176 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
177 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
178 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
179 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
180 if(CMAKE_CXX_COMPILER_LOADED)
181 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
182 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
183 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
184 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
188 #Workaround for cmake bug 13174. Replace deprecated options.
189 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
190 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
191 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
193 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" AND CMAKE_CXX_COMPILER_LOADED)
194 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
195 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
196 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
198 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
199 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
204 ########################################################################
205 # User input options #
206 ########################################################################
207 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
208 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
209 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
210 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
211 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
212 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
213 mark_as_advanced(GMX_POWERPC_INVSQRT)
214 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
215 mark_as_advanced(GMX_FAHCORE)
217 include(gmxDetectAcceleration)
218 if(NOT DEFINED GMX_CPU_ACCELERATION)
219 if(CMAKE_CROSSCOMPILING)
220 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
221 else(CMAKE_CROSSCOMPILING)
222 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
223 endif(CMAKE_CROSSCOMPILING)
224 endif(NOT DEFINED GMX_CPU_ACCELERATION)
226 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
227 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
229 set(GMX_FFT_LIBRARY "fftw3"
230 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
231 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)
232 mark_as_advanced(GMX_BUILD_OWN_FFTW)
233 option(GMX_DISABLE_FFTW_MEASURE
234 "Do not optimize FFTW setups (not needed with SSE)" OFF)
235 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
236 set(GMX_QMMM_PROGRAM "none"
237 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
238 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
239 mark_as_advanced(GMX_BROKEN_CALLOC)
240 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
241 mark_as_advanced(GMX_MPI_IN_PLACE)
242 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
243 mark_as_advanced(GMX_LOAD_PLUGINS)
245 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
247 option(USE_VERSION_H "Generate development version string/information" ON)
248 mark_as_advanced(USE_VERSION_H)
250 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)
253 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)
254 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
257 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
258 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
260 ######################################################################
262 # These need to be done early (before further tests).
263 #####################################################################
265 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
266 # are used with permission from CMake v2.8.9 so that GROMACS can detect
267 # invalid options with the Intel Compilers.
268 # These files should be removed from the source tree when a CMake version that
269 # includes the features in question becomes required for building GROMACS.
270 include(CheckCCompilerFlag)
271 if(CMAKE_CXX_COMPILER_LOADED)
272 include(CheckCXXCompilerFlag)
275 # OpenMP check must come before other CFLAGS!
279 # CMake on Windows doesn't support linker flags passed to target_link_libraries
280 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
281 if(NOT (WIN32 AND NOT CYGWIN))
282 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
283 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
284 set(OpenMP_SHARED_LINKER_FLAGS "")
286 # Only set a linker flag if the user didn't set them manually
287 if(NOT DEFINED OpenMP_LINKER_FLAGS)
288 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
290 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
291 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
297 "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.")
298 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
306 include(gmxGetCompilerInfo)
307 get_compiler_version()
309 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
310 # Detect here whether applying a workaround is needed and will apply it later
311 # on the affected files.
312 include(gmxGCC44O3BugWorkaround)
313 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
315 # clang 3.0 is buggy for some unknown reason detected during adding
316 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
317 # that is, we should replace these tests with a compiler feature test,
318 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
320 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
321 # the compiler version for us. So we need a manual check for clang 3.0.
322 include(gmxDetectClang30)
323 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
324 if(COMPILER_IS_CLANG_3_0)
325 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
328 ########################################################################
329 # Set up binary and library suffixing
330 ########################################################################
331 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
332 set(GMX_LIBS_SUFFIX ""
333 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
334 if (GMX_DEFAULT_SUFFIX)
335 set(GMX_BINARY_SUFFIX "")
336 set(GMX_LIBS_SUFFIX "")
338 set(GMX_BINARY_SUFFIX "_mpi")
339 set(GMX_LIBS_SUFFIX "_mpi")
342 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
343 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
346 set (GMX_BINARY_SUFFIX "-openmm")
347 set (GMX_LIBS_SUFFIX "_openmm")
349 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
350 if (NOT SUFFIX_QUIETLY)
351 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
352 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
353 endif (NOT SUFFIX_QUIETLY)
354 else(GMX_DEFAULT_SUFFIX)
355 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
356 if (NOT SUFFIX_QUIETLY)
357 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
358 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
359 endif (NOT SUFFIX_QUIETLY)
360 endif(GMX_DEFAULT_SUFFIX)
361 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
365 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
367 if(GMX_SOFTWARE_INVSQRT)
368 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
369 endif(GMX_SOFTWARE_INVSQRT)
370 if(GMX_POWERPC_INVSQRT)
371 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
372 endif(GMX_POWERPC_INVSQRT)
374 ########################################################################
375 #Process MPI settings
376 ########################################################################
377 include(gmxManageMPI)
379 #######################################################################
380 # Check for options incompatible with OpenMM build #
381 #######################################################################
383 # we'll use the built-in fft to avoid unnecessary dependencies
384 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
385 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
386 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
387 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
388 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
391 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
394 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
395 set(GMX_THREAD_MPI OFF CACHE BOOL
396 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
397 endif(GMX_THREAD_MPI)
399 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
400 set(GMX_OPENMP OFF CACHE BOOL
401 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
403 if(GMX_SOFTWARE_INVSQRT)
404 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
405 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
406 endif(GMX_SOFTWARE_INVSQRT)
407 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
408 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
409 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
410 set(GMX_CPU_ACCELERATION "None" CACHE STRING
411 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
414 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
417 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
419 # mark as advanced the unused variables
420 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
421 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
423 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
424 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
428 ########################################################################
429 # Basic system tests (standard libraries, headers, functions, types) #
430 ########################################################################
431 include(CheckIncludeFiles)
432 check_include_files(string.h HAVE_STRING_H)
433 check_include_files(math.h HAVE_MATH_H)
434 check_include_files(limits.h HAVE_LIMITS_H)
435 check_include_files(memory.h HAVE_MEMORY_H)
436 check_include_files(unistd.h HAVE_UNISTD_H)
437 check_include_files(direct.h HAVE_DIRECT_H)
438 check_include_files(pwd.h HAVE_PWD_H)
439 check_include_files(stdint.h HAVE_STDINT_H)
440 check_include_files(stdlib.h HAVE_STDLIB_H)
441 check_include_files(pthread.h HAVE_PTHREAD_H)
442 check_include_files(dirent.h HAVE_DIRENT_H)
443 check_include_files(inttypes.h HAVE_INTTYPES_H)
444 check_include_files(regex.h HAVE_REGEX_H)
445 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
446 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
447 check_include_files(sys/time.h HAVE_SYS_TIME_H)
448 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
449 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
450 check_include_files(io.h HAVE_IO_H)
451 check_include_files(sched.h HAVE_SCHED_H)
453 include(CheckFunctionExists)
454 check_function_exists(strcasecmp HAVE_STRCASECMP)
455 check_function_exists(strdup HAVE_STRDUP)
456 check_function_exists(vprintf HAVE_VPRINTF)
457 check_function_exists(memcmp HAVE_MEMCMP)
458 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
459 check_function_exists(memalign HAVE_MEMALIGN)
460 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
461 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
462 check_function_exists(isnan HAVE_ISNAN)
463 check_function_exists(_isnan HAVE__ISNAN)
464 check_function_exists(fsync HAVE_FSYNC)
465 check_function_exists(_fileno HAVE__FILENO)
466 check_function_exists(fileno HAVE_FILENO)
467 check_function_exists(_commit HAVE__COMMIT)
468 check_function_exists(sigaction HAVE_SIGACTION)
469 check_function_exists(sysconf HAVE_SYSCONF)
470 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
471 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
472 check_function_exists(rsqrt HAVE_RSQRT)
473 check_function_exists(rsqrtf HAVE_RSQRTF)
474 check_function_exists(sqrtf HAVE_SQRTF)
476 include(CheckLibraryExists)
477 check_library_exists(m sqrt "" HAVE_LIBM)
478 check_library_exists(m cbrt "" HAVE_CBRT)
481 include(CheckTypeSize)
483 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
484 check_type_size("int" SIZEOF_INT)
485 check_type_size("long int" SIZEOF_LONG_INT)
486 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
487 check_type_size("off_t" SIZEOF_OFF_T)
488 check_type_size("void *" SIZEOF_VOIDP)
490 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
492 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
493 set(GMX_64_BIT FALSE)
494 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
496 # Check for some basic types that we *need*, so set these to int if they are not present
497 check_type_size(uid_t uid_t)
504 check_type_size(gid_t gid_t)
511 check_type_size(size_t size_t)
518 check_type_size(off_t off_t)
525 include(TestBigEndian)
526 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
531 ########################################################################
532 # Find external packages #
533 ########################################################################
535 if(GMX_PREFER_STATIC_LIBS)
536 # On Linux .a is the static library suffix, on Mac OS X .lib can also
537 # be used, so we'll add both to the preference list.
538 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
539 if(SHARED_LIBS_DEFAULT)
540 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
541 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
542 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
543 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
544 set(SHARED_LIBS_DEFAULT OFF)
549 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
551 option(GMX_GSL "Add support for gsl" OFF)
556 include_directories(${GSL_INCLUDE_DIR})
562 option(GMX_X11 "Use X window system" OFF)
565 # X11 includes/libraries are only set in the ngmx subdirectory!
572 set(THREAD_MPI_LIB thread_mpi)
574 tmpi_get_source_list(THREAD_MPI_SRC)
575 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
578 tmpi_get_source_list(THREAD_MPI_SRC NOMPI)
579 endif(GMX_THREAD_MPI)
582 set(CUDA_BUILD_EMULATION OFF)
583 find_package(CUDA 3.1 REQUIRED)
584 add_definitions(-DGMX_OPENMM)
585 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
586 set(CUDA_VERBOSE_BUILD ON)
592 # now that we have detected the dependencies, do the second configure pass
597 find_library(ACCELERATE_FRAMEWORK Accelerate)
598 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
605 if(WIN32 AND NOT CYGWIN)
606 set(GMX_NATIVE_WINDOWS 1)
609 # only bother with finding git and using version.h if the source is a git repo
610 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
612 # We need at least git v1.5.3 be able to parse git's date output. If not
613 # found or the version is too small, we can't generate version information.
616 # Find out the git version
617 if(GIT_FOUND AND NOT GIT_VERSION)
618 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
619 OUTPUT_VARIABLE _exec_out
620 OUTPUT_STRIP_TRAILING_WHITESPACE)
621 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
622 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
623 mark_as_advanced(GIT_VERSION)
626 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
627 message("No compatible git version found, won't be able to generate proper development version information.")
628 set(USE_VERSION_H OFF)
632 set(USE_VERSION_H OFF)
635 ########################################################################
636 # Generate development version info for cache
637 ########################################################################
638 # set(GEN_VERSION_INFO_INTERNAL "ON")
639 # include(gmxGenerateVersionString)
641 ########################################################################
642 # Our own GROMACS tests
643 ########################################################################
645 add_definitions( -DHAVE_CONFIG_H )
646 include_directories(${CMAKE_BINARY_DIR}/src)
647 include_directories(${CMAKE_BINARY_DIR}/include)
648 include_directories(${CMAKE_SOURCE_DIR}/include)
650 include(gmxTestInlineASM)
651 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
653 include(gmxSetBuildInformation)
654 gmx_set_build_information()
655 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
656 # The timestep counter headers do not include config.h
657 add_definitions(-DHAVE_RDTSCP)
658 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
660 include(gmxTestFloatFormat)
661 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
662 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
663 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
665 include(gmxTestLargeFiles)
666 gmx_test_large_files(GMX_LARGEFILES)
668 include(gmxTestSignal)
669 gmx_test_sigusr1(HAVE_SIGUSR1)
671 include(gmxTestInline)
672 gmx_test_inline(INLINE_KEYWORD)
674 include(gmxTestRestrict)
675 gmx_test_restrict(RESTRICT_KEYWORD)
677 include(gmxTestPipes)
678 gmx_test_pipes(HAVE_PIPES)
680 include(gmxTestIsfinite)
681 gmx_test_isfinite(HAVE_ISFINITE)
682 gmx_test__isfinite(HAVE__ISFINITE)
683 gmx_test__finite(HAVE__FINITE)
686 gmx_test_xdr(GMX_SYSTEM_XDR)
687 if(NOT GMX_SYSTEM_XDR)
688 set(GMX_INTERNAL_XDR 1)
689 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
690 endif(NOT GMX_SYSTEM_XDR)
692 # Process nonbonded accelerated kernels settings
693 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
694 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
696 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
698 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
699 if(NOT GNU_SSE2_CFLAG)
700 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
701 endif(NOT GNU_SSE2_CFLAG)
703 if (CMAKE_CXX_COMPILER_LOADED)
704 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
705 if(NOT GNU_SSE2_CXXFLAG)
706 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
707 endif(NOT GNU_SSE2_CXXFLAG)
710 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
712 # Only test the include after we have tried to add the correct flag for SSE2 support
713 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
715 if(NOT HAVE_EMMINTRIN_H)
716 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
717 endif(NOT HAVE_EMMINTRIN_H)
719 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
720 # The user should not be able to set this orthogonally to the acceleration
722 if (NOT ACCELERATION_QUIETLY)
723 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
726 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
728 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
729 if (NOT GNU_SSE4_CFLAG)
730 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
731 endif(NOT GNU_SSE4_CFLAG)
732 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
733 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
734 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
735 # intrinsics when SSE2 support is enabled, so we try that instead.
736 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
737 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
739 if (CMAKE_CXX_COMPILER_LOADED)
740 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
741 if (NOT GNU_SSE4_CXXFLAG)
742 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
743 endif(NOT GNU_SSE4_CXXFLAG)
744 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
745 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
746 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
747 # intrinsics when SSE2 support is enabled, so we try that instead.
748 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
749 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
752 # This must come after we have added the -msse4.1 flag on some platforms.
753 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
755 if(NOT HAVE_SMMINTRIN_H)
756 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
757 endif(NOT HAVE_SMMINTRIN_H)
759 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
760 # The user should not be able to set this orthogonally to the acceleration
761 set(GMX_X86_SSE4_1 1)
763 if (NOT ACCELERATION_QUIETLY)
764 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
767 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
769 # Set the AVX compiler flag for both these choices!
771 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
772 if (NOT GNU_AVX_CFLAG)
773 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
774 endif (NOT GNU_AVX_CFLAG)
775 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
776 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
777 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
779 if (CMAKE_CXX_COMPILER_LOADED)
780 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
781 if (NOT GNU_AVX_CXXFLAG)
782 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
783 endif (NOT GNU_AVX_CXXFLAG)
784 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
785 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
786 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
789 # Set the FMA4 flags (MSVC doesn't require any)
790 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
791 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" GROMACS_C_FLAGS)
792 if (NOT GNU_FMA_CFLAG)
793 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
794 endif(NOT GNU_FMA_CFLAG)
795 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" GROMACS_C_FLAGS)
796 # No big deal if we do not have xop, so no point yelling warnings about it.
797 if (CMAKE_CXX_COMPILER_LOADED)
798 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" GROMACS_CXX_FLAGS)
799 if (NOT GNU_FMA_CXXFLAG)
800 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
801 endif (NOT GNU_FMA_CXXFLAG)
802 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" GROMACS_CXX_FLAGS)
803 # No big deal if we do not have xop, so no point yelling warnings about it.
807 # Only test the header after we have tried to add the flag for AVX support
808 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
810 if(NOT HAVE_IMMINTRIN_H)
811 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
812 endif(NOT HAVE_IMMINTRIN_H)
814 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
815 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
816 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
817 COMPILE_DEFINITIONS "${GROMACS_C_FLAGS}")
819 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
823 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
824 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
825 check_include_file(intrin.h HAVE_INTRIN_H ${GROMACS_C_FLAGS})
827 # The user should not be able to set this orthogonally to the acceleration
828 set(GMX_X86_SSE4_1 1)
831 # But just enable one of the choices internally...
832 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
833 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
834 set(GMX_X86_AVX_128_FMA 1)
835 if (NOT ACCELERATION_QUIETLY)
836 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
839 # If we are not doing AVX_128, it must be AVX_256...
840 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
841 set(GMX_X86_AVX_256 1)
842 if (NOT ACCELERATION_QUIETLY)
843 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
847 elseif(${GMX_CPU_ACCELERATION} STREQUAL "FORTRAN")
849 # Fortran is temporarily disabled while we push in nbNxN kernels.
850 # We need to fake it a bit here to avoid jenkins build errors!
851 # add_definitions(-DGMX_FORTRAN)
853 elseif(${GMX_CPU_ACCELERATION} STREQUAL "BLUEGENE")
854 # GMX_CPU_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
855 if (NOT ACCELERATION_QUIETLY)
856 message(STATUS "Configuring for BlueGene")
859 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
860 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
861 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
862 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
863 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
864 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
865 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
866 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
867 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
868 # Access to /etc/passwd is not available on the back end of BlueGene,
869 # despite being detected by CMake. This can cause linker warnings
870 # about harmless things in src/gmxlib/string2.h.
872 # The automatic testing for endianness does not work for the BlueGene cross-compiler
873 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
874 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
875 elseif(${GMX_CPU_ACCELERATION} STREQUAL "POWER6")
877 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
878 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
879 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
880 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
881 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
882 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
884 if(GMX_FORTRAN OR GMX_POWER6)
886 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).")
887 endif(GMX_THREAD_MPI)
888 enable_language(Fortran)
889 include(FortranCInterface)
890 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
891 if(extra_under_score)
893 endif(extra_under_score)
895 set(prefix "${prefix} ##")
898 set(suffix "## ${suffix}")
900 set(extrasuffix "${suffix}${extrasuffix}")
904 # Don't know if this is needed, but it can't hurt
905 set(extrasuffix "## ${extrasuffix}")
910 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
911 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
913 set(F77_FUNCDEF "${prefix} name ${suffix}")
914 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
916 else(GMX_FORTRAN OR GMX_POWER6)
917 set(F77_FUNCDEF "name ## _")
918 set(F77_FUNCDEF_ "name ## _")
919 endif(GMX_FORTRAN OR GMX_POWER6)
921 # Process QM/MM Settings
922 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
923 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
924 set(GMX_QMMM_GAUSSIAN 1)
925 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
926 set(GMX_QMMM_MOPAC 1)
927 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
928 set(GMX_QMMM_GAMESS 1)
929 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
931 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
933 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
934 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
935 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
937 # Process FFT library settings - if not OpenMM build
938 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
941 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
948 if(GMX_BUILD_OWN_FFTW)
949 add_subdirectory(src/contrib/fftw)
951 find_package(FFTW COMPONENTS ${FFTW})
954 string(TOUPPER "${FFTW}" FFTW)
955 set(PKG_FFT "${${FFTW}_PKG}")
956 include_directories(${${FFTW}_INCLUDE_DIRS})
957 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
958 if(NOT ${FFTW}_FOUND)
959 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.")
964 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
965 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
968 if(NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND ${FFTW}_HAVE_AVX)
969 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
970 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
973 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
974 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
975 find_package(MKL REQUIRED)
976 include_directories(${MKL_INCLUDE_DIR})
977 set(FFT_LIBRARIES ${MKL_LIBRARIES})
978 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
983 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
984 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
985 # set(GMX_FFT_ACML 1)
986 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
987 MESSAGE(STATUS "Using internal FFT library - fftpack")
988 set(GMX_FFT_FFTPACK 1)
989 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
990 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
991 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
993 # enable threaded fftw3 if we've found it
994 if(FFTW3_THREADS OR FFTW3F_THREADS)
995 add_definitions(-DFFT5D_FFTW_THREADS)
998 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
999 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
1000 # MKL has BLAS/LAPACK routines
1001 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
1002 if(GMX_EXTERNAL_BLAS)
1004 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
1006 set(BLAS_FIND_QUIETLY ON)
1009 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
1011 MESSAGE(STATUS "Using internal BLAS library")
1012 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
1014 endif(GMX_BLAS_USER)
1015 endif(GMX_EXTERNAL_BLAS)
1016 if(GMX_EXTERNAL_LAPACK)
1017 if (GMX_LAPACK_USER)
1018 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
1019 else(GMX_LAPACK_USER)
1020 set(LAPACK_FIND_QUIETLY ON)
1021 find_package(LAPACK)
1023 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
1025 MESSAGE(STATUS "Using internal LAPACK library")
1026 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
1028 endif(GMX_LAPACK_USER)
1029 endif(GMX_EXTERNAL_LAPACK)
1031 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1032 mark_as_advanced(GMX_EXTERNAL_BLAS)
1034 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1036 if(GMX_LOAD_PLUGINS)
1037 if(CYGWIN OR NOT WIN32)
1038 # Native Windows does not have, nor need dlopen
1039 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1040 include(gmxTestdlopen)
1041 gmx_test_dlopen(HAVE_DLOPEN)
1044 # so, should we use plug-ins?
1045 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1048 "Found the ability to use plug-ins when building shared libaries, "
1049 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1052 if(NOT GMX_VMD_PLUGIN_PATH)
1055 set(GMX_USE_PLUGINS ON)
1056 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1057 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1061 endif(GMX_LOAD_PLUGINS)
1062 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1064 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1065 if(NOT CMAKE_CROSSCOMPILING)
1066 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1068 message(STATUS "Building the man pages is not available when "
1069 "cross-compiling the developer version from git")
1072 #make sure source package contains all man pages
1073 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1074 message(FATAL_ERROR "Man pages are missing from source package.")
1077 mark_as_advanced(GMX_BUILD_MANPAGES)
1079 # Math and thread libraries must often come after all others when linking...
1081 list(APPEND GMX_EXTRA_LIBRARIES m)
1085 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1086 "Path to swindirect.h")
1087 include_directories(${COREWRAP_INCLUDE_DIR})
1090 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1091 # these are set after everything else
1092 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1093 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1095 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1096 "Flags used by the compiler during all build types" FORCE)
1097 if (CMAKE_CXX_COMPILER_LOADED)
1098 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1099 "Flags used by the compiler during all build types" FORCE)
1101 set(CMAKE_EXE_LINKER_FLAGS
1102 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1103 CACHE STRING "Linker flags for creating executables" FORCE)
1104 set(CMAKE_SHARED_LINKER_FLAGS
1105 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1106 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1107 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1110 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1111 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1112 unset(OpenMP_C_FLAGS CACHE)
1113 unset(OpenMP_CXX_FLAGS CACHE)
1114 unset(OpenMP_LINKER_FLAGS CACHE)
1115 unset(OpenMP_SHARED_LINKER_FLAGS)
1118 ######################################
1119 # Output compiler and CFLAGS used
1120 ######################################
1121 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1122 if (CMAKE_CXX_COMPILER_LOADED)
1123 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1126 ########################################################################
1127 # Specify install locations and which subdirectories to process #
1128 ########################################################################
1129 if (GMX_USE_RELATIVE_INSTALL_PATH)
1130 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1131 mark_as_advanced(GMX_INSTALL_PREFIX)
1133 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1136 if ( NOT DEFINED GMXLIB )
1139 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1140 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1141 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1142 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1143 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1145 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1147 ##################################################################
1148 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1149 ##################################################################
1150 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1151 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1152 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1153 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1154 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1157 #COPYING file: Only necessary for binary distributions.
1158 #Simpler to always install.
1159 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1161 add_subdirectory(share)
1162 add_subdirectory(include)
1163 add_subdirectory(src)
1164 add_subdirectory(scripts)
1166 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1167 # Don't bother the user after the first configure pass.
1168 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1169 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1170 unset(CUDA_NOTFOUND_AUTO)
1171 unset(CUDA_NOTFOUND_MESSAGE)
1173 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1175 #######################
1177 #######################
1179 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1180 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1182 ###########################
1183 ADD_CUSTOM_TARGET(uninstall
1184 "${CMAKE_COMMAND}" -P
1185 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1186 ###########################
1188 ########################################################################
1190 ########################################################################
1193 mark_as_advanced(BUILD_TESTING)
1196 add_subdirectory(tests)