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 # CMake modules/macros are in a subdirectory to keep this file cleaner
44 # This needs to be set before project() in order to pick up toolchain files
45 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
49 mark_as_advanced(DART_ROOT)
51 # PROJECT_VERSION should have the following structure:
52 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
54 # The "-dev" suffix is important to keep because it makes possible to distinguish
55 # between a build from official release and a build from git release branch on a
56 # machine with no git.
58 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
59 set(PROJECT_VERSION "4.6-beta3-dev")
60 set(CUSTOM_VERSION_STRING ""
61 CACHE STRING "Custom version string (if empty, use hard-coded default)")
62 mark_as_advanced(CUSTOM_VERSION_STRING)
63 if (CUSTOM_VERSION_STRING)
64 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
65 endif (CUSTOM_VERSION_STRING)
67 # It is a bit irritating, but this has to be set separately for now!
68 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
69 SET(CPACK_PACKAGE_VERSION_MINOR "6")
70 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
72 # The numerical gromacs version. It is 40600 for 4.6.0.
73 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
75 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
76 if(CPACK_PACKAGE_VERSION_PATCH)
78 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
81 # The API version tracks the numerical Gromacs version (for now).
82 # It is potentially different from the Gromacs version in the future, if
83 # the programs/libraries diverge from the presumably more stable API.
84 # The #define GMX_API_VERSION in version.h is set to this value to
85 # provide backward compatibility of software written against the Gromacs API.
86 set(API_VERSION ${NUM_VERSION})
88 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
89 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
92 include(gmxBuildTypeReference)
94 if(NOT CMAKE_BUILD_TYPE)
95 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
96 endif(NOT CMAKE_BUILD_TYPE)
100 set(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.")
101 mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH)
103 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
104 set(CPACK_PACKAGE_VENDOR "gromacs.org")
105 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
106 if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
107 set(CPACK_SET_DESTDIR "ON")
109 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
110 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
111 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
112 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
113 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
114 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
115 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
116 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
118 #must come after all cpack settings!
121 ########################################################################
122 # Check and warn if cache generated on a different host is being reused
123 ########################################################################
125 execute_process(COMMAND hostname
126 OUTPUT_VARIABLE TMP_HOSTNAME
127 OUTPUT_STRIP_TRAILING_WHITESPACE)
128 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
130 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
131 is being reused! This could lead to inconsitencies; therefore, it is
132 recommended to regenerate the cache!")
134 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
135 "Hostname of the machine where the cache was generated.")
138 ########################################################################
139 # User input options - enable C++ - before any CXX flags are changed #
140 ########################################################################
142 # decide on GPU settings based on user-settings and GPU/CUDA detection
143 include(gmxManageGPU)
145 # TODO: move OpenMM to contrib
146 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (not fully supported)" OFF)
147 mark_as_advanced(GMX_OPENMM)
149 option(GMX_FORCE_CXX "Enable C++ compilation even if not necessary" OFF)
150 mark_as_advanced(GMX_FORCE_CXX)
152 option(GMX_NO_QUOTES "Disable Gromacs cool quotes" OFF)
154 if(GMX_GPU OR GMX_OPENMM OR GMX_FORCE_CXX)
157 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
159 ########################################################################
160 # Fix stupid flags on Windows
161 ########################################################################
162 SET(SHARED_LIBS_DEFAULT ON)
163 IF( WIN32 AND NOT CYGWIN)
164 if (NOT BUILD_SHARED_LIBS)
165 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
166 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
167 SET(SHARED_LIBS_DEFAULT OFF)
169 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
170 set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
173 IF (GMX_PREFER_STATIC_LIBS)
174 #Only setting Debug and Release flags. Others configurations current not used.
175 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
176 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
177 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
178 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
179 if(CMAKE_CXX_COMPILER_LOADED)
180 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
181 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
182 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
183 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
187 #Workaround for cmake bug 13174. Replace deprecated options.
188 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
189 if(BUILD_SHARED_LIBS)
190 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
191 SET(CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS} CACHE STRING "" FORCE)
193 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
194 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
196 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" AND CMAKE_CXX_COMPILER_LOADED)
197 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
198 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
199 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
201 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
202 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
207 ########################################################################
208 # User input options #
209 ########################################################################
210 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
211 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
212 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
213 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
214 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
215 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
216 mark_as_advanced(GMX_FAHCORE)
218 include(gmxDetectAcceleration)
219 if(NOT DEFINED GMX_CPU_ACCELERATION)
220 if(CMAKE_CROSSCOMPILING)
221 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
222 else(CMAKE_CROSSCOMPILING)
223 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
224 endif(CMAKE_CROSSCOMPILING)
225 endif(NOT DEFINED GMX_CPU_ACCELERATION)
227 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
228 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene")
230 set(GMX_FFT_LIBRARY "fftw3"
231 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
232 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)
233 mark_as_advanced(GMX_BUILD_OWN_FFTW)
234 option(GMX_DISABLE_FFTW_MEASURE
235 "Do not optimize FFTW setups (not needed with SSE)" OFF)
236 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
237 set(GMX_QMMM_PROGRAM "none"
238 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
239 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
240 mark_as_advanced(GMX_BROKEN_CALLOC)
241 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
242 mark_as_advanced(GMX_MPI_IN_PLACE)
243 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
244 mark_as_advanced(GMX_LOAD_PLUGINS)
246 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
248 option(USE_VERSION_H "Generate development version string/information" ON)
249 mark_as_advanced(USE_VERSION_H)
251 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)
254 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)
255 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
258 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
259 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
261 ######################################################################
263 # These need to be done early (before further tests).
264 #####################################################################
266 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
267 # are used with permission from CMake v2.8.9 so that GROMACS can detect
268 # invalid options with the Intel Compilers.
269 # These files should be removed from the source tree when a CMake version that
270 # includes the features in question becomes required for building GROMACS.
271 include(CheckCCompilerFlag)
272 if(CMAKE_CXX_COMPILER_LOADED)
273 include(CheckCXXCompilerFlag)
276 # OpenMP check must come before other CFLAGS!
280 # CMake on Windows doesn't support linker flags passed to target_link_libraries
281 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
282 if(NOT (WIN32 AND NOT CYGWIN))
283 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
284 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
285 set(OpenMP_SHARED_LINKER_FLAGS "")
287 # Only set a linker flag if the user didn't set them manually
288 if(NOT DEFINED OpenMP_LINKER_FLAGS)
289 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
291 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
292 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
298 "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.")
299 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
307 include(gmxGetCompilerInfo)
308 get_compiler_version()
310 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
311 # Detect here whether applying a workaround is needed and will apply it later
312 # on the affected files.
313 include(gmxGCC44O3BugWorkaround)
314 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
316 # clang 3.0 is buggy for some unknown reason detected during adding
317 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
318 # that is, we should replace these tests with a compiler feature test,
319 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
321 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
322 # the compiler version for us. So we need a manual check for clang 3.0.
323 include(gmxDetectClang30)
324 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
325 if(COMPILER_IS_CLANG_3_0)
326 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
329 if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
330 message(WARNING "All tested PGI compiler versions (up to 12.9.0) generate binaries which produce incorrect results, or even fail to compile Gromacs. Highly recommended to use a different compiler. If you choose to use PGI, make sure to run the regressiontests.")
333 ########################################################################
334 # Set up binary and library suffixing
335 ########################################################################
336 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
337 set(GMX_LIBS_SUFFIX ""
338 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
339 if (GMX_DEFAULT_SUFFIX)
340 set(GMX_BINARY_SUFFIX "")
341 set(GMX_LIBS_SUFFIX "")
343 set(GMX_BINARY_SUFFIX "_mpi")
344 set(GMX_LIBS_SUFFIX "_mpi")
347 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
348 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
351 set (GMX_BINARY_SUFFIX "-openmm")
352 set (GMX_LIBS_SUFFIX "_openmm")
354 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
355 if (NOT SUFFIX_QUIETLY)
356 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
357 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
358 endif (NOT SUFFIX_QUIETLY)
359 else(GMX_DEFAULT_SUFFIX)
360 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
361 if (NOT SUFFIX_QUIETLY)
362 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
363 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
364 endif (NOT SUFFIX_QUIETLY)
365 endif(GMX_DEFAULT_SUFFIX)
366 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
370 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
372 if(GMX_SOFTWARE_INVSQRT)
373 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
374 endif(GMX_SOFTWARE_INVSQRT)
376 ########################################################################
377 #Process MPI settings
378 ########################################################################
379 include(gmxManageMPI)
381 #######################################################################
382 # Check for options incompatible with OpenMM build #
383 #######################################################################
385 # we'll use the built-in fft to avoid unnecessary dependencies
386 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
387 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
388 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
389 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
390 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
393 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
396 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
397 set(GMX_THREAD_MPI OFF CACHE BOOL
398 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
399 endif(GMX_THREAD_MPI)
401 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
402 set(GMX_OPENMP OFF CACHE BOOL
403 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
405 if(GMX_SOFTWARE_INVSQRT)
406 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
407 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
408 endif(GMX_SOFTWARE_INVSQRT)
409 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
410 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
411 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
412 set(GMX_CPU_ACCELERATION "None" CACHE STRING
413 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
416 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
419 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
421 # mark as advanced the unused variables
422 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
423 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
425 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
426 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
430 ########################################################################
431 # Basic system tests (standard libraries, headers, functions, types) #
432 ########################################################################
433 include(CheckIncludeFiles)
434 check_include_files(string.h HAVE_STRING_H)
435 check_include_files(math.h HAVE_MATH_H)
436 check_include_files(limits.h HAVE_LIMITS_H)
437 check_include_files(memory.h HAVE_MEMORY_H)
438 check_include_files(unistd.h HAVE_UNISTD_H)
439 check_include_files(direct.h HAVE_DIRECT_H)
440 check_include_files(pwd.h HAVE_PWD_H)
441 check_include_files(stdint.h HAVE_STDINT_H)
442 check_include_files(stdlib.h HAVE_STDLIB_H)
443 check_include_files(pthread.h HAVE_PTHREAD_H)
444 check_include_files(dirent.h HAVE_DIRENT_H)
445 check_include_files(inttypes.h HAVE_INTTYPES_H)
446 check_include_files(regex.h HAVE_REGEX_H)
447 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
448 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
449 check_include_files(sys/time.h HAVE_SYS_TIME_H)
450 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
451 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
452 check_include_files(io.h HAVE_IO_H)
453 check_include_files(sched.h HAVE_SCHED_H)
455 include(CheckFunctionExists)
456 check_function_exists(strcasecmp HAVE_STRCASECMP)
457 check_function_exists(strdup HAVE_STRDUP)
458 check_function_exists(vprintf HAVE_VPRINTF)
459 check_function_exists(memcmp HAVE_MEMCMP)
460 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
461 check_function_exists(memalign HAVE_MEMALIGN)
462 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
463 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
464 check_function_exists(isnan HAVE_ISNAN)
465 check_function_exists(_isnan HAVE__ISNAN)
466 check_function_exists(fsync HAVE_FSYNC)
467 check_function_exists(_fileno HAVE__FILENO)
468 check_function_exists(fileno HAVE_FILENO)
469 check_function_exists(_commit HAVE__COMMIT)
470 check_function_exists(sigaction HAVE_SIGACTION)
471 check_function_exists(sysconf HAVE_SYSCONF)
472 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
473 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
474 check_function_exists(rsqrt HAVE_RSQRT)
475 check_function_exists(rsqrtf HAVE_RSQRTF)
476 check_function_exists(sqrtf HAVE_SQRTF)
478 include(CheckLibraryExists)
479 check_library_exists(m sqrt "" HAVE_LIBM)
480 check_library_exists(m cbrt "" HAVE_CBRT)
483 include(CheckTypeSize)
485 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
486 check_type_size("int" SIZEOF_INT)
487 check_type_size("long int" SIZEOF_LONG_INT)
488 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
489 check_type_size("off_t" SIZEOF_OFF_T)
490 check_type_size("void *" SIZEOF_VOIDP)
492 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
494 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
495 set(GMX_64_BIT FALSE)
496 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
498 # Check for some basic types that we *need*, so set these to int if they are not present
499 check_type_size(uid_t uid_t)
506 check_type_size(gid_t gid_t)
513 check_type_size(size_t size_t)
520 check_type_size(off_t off_t)
527 include(TestBigEndian)
528 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
533 ########################################################################
534 # Find external packages #
535 ########################################################################
537 if(GMX_PREFER_STATIC_LIBS)
538 # On Linux .a is the static library suffix, on Mac OS X .lib can also
539 # be used, so we'll add both to the preference list.
540 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
541 if(SHARED_LIBS_DEFAULT)
542 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
543 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
544 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
545 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
546 set(SHARED_LIBS_DEFAULT OFF)
551 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
553 option(GMX_GSL "Add support for gsl" OFF)
558 include_directories(${GSL_INCLUDE_DIR})
564 option(GMX_X11 "Use X window system" OFF)
567 # X11 includes/libraries are only set in the ngmx subdirectory!
574 set(THREAD_MPI_LIB thread_mpi)
576 tmpi_get_source_list(THREAD_MPI_SRC)
577 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
580 tmpi_get_source_list(THREAD_MPI_SRC NOMPI)
581 endif(GMX_THREAD_MPI)
584 set(CUDA_BUILD_EMULATION OFF)
585 find_package(CUDA 3.1 REQUIRED)
586 add_definitions(-DGMX_OPENMM)
587 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
588 set(CUDA_VERBOSE_BUILD ON)
594 # now that we have detected the dependencies, do the second configure pass
599 find_library(ACCELERATE_FRAMEWORK Accelerate)
600 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
607 if(WIN32 AND NOT CYGWIN)
608 set(GMX_NATIVE_WINDOWS 1)
611 # only bother with finding git and using version.h if the source is a git repo
612 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
614 # We need at least git v1.5.3 be able to parse git's date output. If not
615 # found or the version is too small, we can't generate version information.
618 # Find out the git version
619 if(GIT_FOUND AND NOT GIT_VERSION)
620 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
621 OUTPUT_VARIABLE _exec_out
622 OUTPUT_STRIP_TRAILING_WHITESPACE)
623 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
624 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
625 mark_as_advanced(GIT_VERSION)
628 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
629 message("No compatible git version found, won't be able to generate proper development version information.")
630 set(USE_VERSION_H OFF)
634 set(USE_VERSION_H OFF)
637 ########################################################################
638 # Generate development version info for cache
639 ########################################################################
640 # set(GEN_VERSION_INFO_INTERNAL "ON")
641 # include(gmxGenerateVersionString)
643 ########################################################################
644 # Our own GROMACS tests
645 ########################################################################
647 add_definitions( -DHAVE_CONFIG_H )
648 include_directories(${CMAKE_BINARY_DIR}/src)
649 include_directories(${CMAKE_BINARY_DIR}/include)
650 include_directories(${CMAKE_SOURCE_DIR}/include)
652 include(gmxTestInlineASM)
653 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
655 include(gmxSetBuildInformation)
656 gmx_set_build_information()
657 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
658 # The timestep counter headers do not include config.h
659 add_definitions(-DHAVE_RDTSCP)
660 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
662 include(gmxTestFloatFormat)
663 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
664 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
665 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
667 include(gmxTestLargeFiles)
668 gmx_test_large_files(GMX_LARGEFILES)
670 include(gmxTestSignal)
671 gmx_test_sigusr1(HAVE_SIGUSR1)
673 include(gmxTestInline)
674 gmx_test_inline(INLINE_KEYWORD)
676 include(gmxTestRestrict)
677 gmx_test_restrict(RESTRICT_KEYWORD)
679 include(gmxTestPipes)
680 gmx_test_pipes(HAVE_PIPES)
682 include(gmxTestIsfinite)
683 gmx_test_isfinite(HAVE_ISFINITE)
684 gmx_test__isfinite(HAVE__ISFINITE)
685 gmx_test__finite(HAVE__FINITE)
688 gmx_test_xdr(GMX_SYSTEM_XDR)
689 if(NOT GMX_SYSTEM_XDR)
690 set(GMX_INTERNAL_XDR 1)
691 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
692 endif(NOT GMX_SYSTEM_XDR)
694 # Process nonbonded accelerated kernels settings
695 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
696 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
698 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
700 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
701 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
702 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
703 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
705 if (CMAKE_CXX_COMPILER_LOADED)
706 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
707 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
708 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
709 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
712 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
714 # Only test the include after we have tried to add the correct flag for SSE2 support
715 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
717 if(NOT HAVE_EMMINTRIN_H)
718 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
719 endif(NOT HAVE_EMMINTRIN_H)
721 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
722 # The user should not be able to set this orthogonally to the acceleration
724 if (NOT ACCELERATION_QUIETLY)
725 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
728 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
730 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
731 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
732 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
733 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
734 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
735 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
736 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
737 # intrinsics when SSE2 support is enabled, so we try that instead.
738 if (GMX_NATIVE_WINDOWS)
739 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
741 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
743 if (CMAKE_CXX_COMPILER_LOADED)
744 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
745 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
746 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
747 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
748 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
749 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
750 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
751 # intrinsics when SSE2 support is enabled, so we try that instead.
752 if (GMX_NATIVE_WINDOWS)
753 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
755 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
758 # This must come after we have added the -msse4.1 flag on some platforms.
759 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
761 if(NOT HAVE_SMMINTRIN_H)
762 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
763 endif(NOT HAVE_SMMINTRIN_H)
765 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
766 # The user should not be able to set this orthogonally to the acceleration
767 set(GMX_X86_SSE4_1 1)
769 if (NOT ACCELERATION_QUIETLY)
770 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
773 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
775 # Set the AVX compiler flag for both these choices!
777 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
778 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
779 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
780 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
781 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
782 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
783 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
785 if (CMAKE_CXX_COMPILER_LOADED)
786 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
787 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
788 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
789 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
790 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
791 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
792 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
795 # Set the FMA4 flags (MSVC doesn't require any)
796 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
797 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" GROMACS_C_FLAGS)
798 if (NOT GNU_FMA_CFLAG)
799 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
800 endif(NOT GNU_FMA_CFLAG)
801 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" GROMACS_C_FLAGS)
802 # No big deal if we do not have xop, so no point yelling warnings about it.
803 if (CMAKE_CXX_COMPILER_LOADED)
804 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" GROMACS_CXX_FLAGS)
805 if (NOT GNU_FMA_CXXFLAG)
806 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
807 endif (NOT GNU_FMA_CXXFLAG)
808 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" GROMACS_CXX_FLAGS)
809 # No big deal if we do not have xop, so no point yelling warnings about it.
813 # Only test the header after we have tried to add the flag for AVX support
814 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
816 if(NOT HAVE_IMMINTRIN_H)
817 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
818 endif(NOT HAVE_IMMINTRIN_H)
820 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
821 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
822 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
823 COMPILE_DEFINITIONS "${GROMACS_C_FLAGS}")
825 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
829 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
830 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
831 check_include_file(intrin.h HAVE_INTRIN_H ${GROMACS_C_FLAGS})
833 # The user should not be able to set this orthogonally to the acceleration
834 set(GMX_X86_SSE4_1 1)
837 # But just enable one of the choices internally...
838 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
839 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
840 set(GMX_X86_AVX_128_FMA 1)
841 if (NOT ACCELERATION_QUIETLY)
842 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
845 # If we are not doing AVX_128, it must be AVX_256...
846 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
847 set(GMX_X86_AVX_256 1)
848 if (NOT ACCELERATION_QUIETLY)
849 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
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 (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
863 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
864 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
865 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
866 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
867 # Access to /etc/passwd is not available on the back end of BlueGene,
868 # despite being detected by CMake. This can cause linker warnings
869 # about harmless things in src/gmxlib/string2.h.
871 # The automatic testing for endianness does not work for the BlueGene cross-compiler
872 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
873 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
874 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
875 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene")
876 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
877 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
879 # Process QM/MM Settings
880 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
881 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
882 set(GMX_QMMM_GAUSSIAN 1)
883 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
884 set(GMX_QMMM_MOPAC 1)
885 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
886 set(GMX_QMMM_GAMESS 1)
887 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
889 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
891 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
892 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
893 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
895 # Process FFT library settings - if not OpenMM build
896 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
899 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
906 if(GMX_BUILD_OWN_FFTW)
907 add_subdirectory(src/contrib/fftw)
909 find_package(FFTW COMPONENTS ${FFTW})
912 string(TOUPPER "${FFTW}" FFTW)
913 set(PKG_FFT "${${FFTW}_PKG}")
914 include_directories(${${FFTW}_INCLUDE_DIRS})
915 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
916 if(NOT ${FFTW}_FOUND)
917 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.")
922 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
923 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
926 if(NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND ${FFTW}_HAVE_AVX)
927 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
928 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
931 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
932 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
933 find_package(MKL REQUIRED)
934 include_directories(${MKL_INCLUDE_DIR})
935 set(FFT_LIBRARIES ${MKL_LIBRARIES})
936 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
941 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
942 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
943 # set(GMX_FFT_ACML 1)
944 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
945 MESSAGE(STATUS "Using internal FFT library - fftpack")
946 set(GMX_FFT_FFTPACK 1)
947 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
948 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
949 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
951 # enable threaded fftw3 if we've found it
952 if(FFTW3_THREADS OR FFTW3F_THREADS)
953 add_definitions(-DFFT5D_FFTW_THREADS)
956 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
957 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
958 # MKL has BLAS/LAPACK routines
959 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
960 if(GMX_EXTERNAL_BLAS)
962 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
964 set(BLAS_FIND_QUIETLY ON)
967 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
969 MESSAGE(STATUS "Using internal BLAS library")
970 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
973 endif(GMX_EXTERNAL_BLAS)
974 if(GMX_EXTERNAL_LAPACK)
976 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
977 else(GMX_LAPACK_USER)
978 set(LAPACK_FIND_QUIETLY ON)
981 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
983 MESSAGE(STATUS "Using internal LAPACK library")
984 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
986 endif(GMX_LAPACK_USER)
987 endif(GMX_EXTERNAL_LAPACK)
989 mark_as_advanced(GMX_EXTERNAL_LAPACK)
990 mark_as_advanced(GMX_EXTERNAL_BLAS)
992 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
995 if(CYGWIN OR NOT WIN32)
996 # Native Windows does not have, nor need dlopen
997 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
998 include(gmxTestdlopen)
999 gmx_test_dlopen(HAVE_DLOPEN)
1002 # so, should we use plug-ins?
1003 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1006 "Found the ability to use plug-ins when building shared libaries, "
1007 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1010 if(NOT GMX_VMD_PLUGIN_PATH)
1013 set(GMX_USE_PLUGINS ON)
1014 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1015 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1019 endif(GMX_LOAD_PLUGINS)
1020 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1022 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1023 if(NOT CMAKE_CROSSCOMPILING)
1024 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1026 message(STATUS "Building the man pages is not available when "
1027 "cross-compiling the developer version from git")
1030 #make sure source package contains all man pages
1031 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1032 message(FATAL_ERROR "Man pages are missing from source package.")
1035 mark_as_advanced(GMX_BUILD_MANPAGES)
1037 # Math and thread libraries must often come after all others when linking...
1039 list(APPEND GMX_EXTRA_LIBRARIES m)
1043 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1044 "Path to swindirect.h")
1045 include_directories(${COREWRAP_INCLUDE_DIR})
1048 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1049 # these are set after everything else
1050 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1051 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1053 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1054 "Flags used by the compiler during all build types" FORCE)
1055 if (CMAKE_CXX_COMPILER_LOADED)
1056 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1057 "Flags used by the compiler during all build types" FORCE)
1059 set(CMAKE_EXE_LINKER_FLAGS
1060 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1061 CACHE STRING "Linker flags for creating executables" FORCE)
1062 set(CMAKE_SHARED_LINKER_FLAGS
1063 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1064 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1065 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1068 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1069 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1070 unset(OpenMP_C_FLAGS CACHE)
1071 unset(OpenMP_CXX_FLAGS CACHE)
1072 unset(OpenMP_LINKER_FLAGS CACHE)
1073 unset(OpenMP_SHARED_LINKER_FLAGS)
1075 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1077 ######################################
1078 # Output compiler and CFLAGS used
1079 ######################################
1080 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1081 if (CMAKE_CXX_COMPILER_LOADED)
1082 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1085 ########################################################################
1086 # Specify install locations and which subdirectories to process #
1087 ########################################################################
1088 if (GMX_USE_RELATIVE_INSTALL_PATH)
1089 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1090 mark_as_advanced(GMX_INSTALL_PREFIX)
1092 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1095 if ( NOT DEFINED GMXLIB )
1098 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1099 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1100 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1101 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1102 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1104 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1106 ##################################################################
1107 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1108 ##################################################################
1109 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1110 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1111 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1112 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1113 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1116 #COPYING file: Only necessary for binary distributions.
1117 #Simpler to always install.
1118 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1120 add_subdirectory(share)
1121 add_subdirectory(include)
1122 add_subdirectory(src)
1123 add_subdirectory(scripts)
1125 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1126 # Don't bother the user after the first configure pass.
1127 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1128 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1129 unset(CUDA_NOTFOUND_AUTO)
1130 unset(CUDA_NOTFOUND_MESSAGE)
1132 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1134 #######################
1136 #######################
1138 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1139 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1141 ###########################
1142 ADD_CUSTOM_TARGET(uninstall
1143 "${CMAKE_COMMAND}" -P
1144 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1145 ###########################
1147 ########################################################################
1149 ########################################################################
1152 mark_as_advanced(BUILD_TESTING)
1155 add_subdirectory(tests)