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 "${TMP_HOSTNAME}" CACHE INTERNAL
135 "Hostname of the machine where the cache was generated.")
138 ########################################################################
139 # User input options - enable C++ - before any CXX flags are changed #
140 ########################################################################
142 # decide on GPU settings based on user-settings and GPU/CUDA detection
143 include(gmxManageGPU)
145 # TODO: move OpenMM to contrib
146 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (not fully supported)" OFF)
147 mark_as_advanced(GMX_OPENMM)
149 option(GMX_FORCE_CXX "Enable C++ compilation even if not necessary" OFF)
150 mark_as_advanced(GMX_FORCE_CXX)
152 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
153 mark_as_advanced(GMX_COOL_QUOTES)
155 if(GMX_GPU OR GMX_OPENMM OR GMX_FORCE_CXX)
158 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
160 ########################################################################
161 # User input options #
162 ########################################################################
163 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
164 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
165 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
166 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
167 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
168 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
169 mark_as_advanced(GMX_FAHCORE)
171 include(gmxDetectAcceleration)
172 if(NOT DEFINED GMX_CPU_ACCELERATION)
173 if(CMAKE_CROSSCOMPILING)
174 if("${CMAKE_SYSTEM_NAME}" MATCHES "BlueGeneQ")
175 set(GMX_SUGGESTED_CPU_ACCELERATION "IBM_QPX")
177 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
179 else(CMAKE_CROSSCOMPILING)
180 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
181 endif(CMAKE_CROSSCOMPILING)
182 endif(NOT DEFINED GMX_CPU_ACCELERATION)
184 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
185 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX")
187 set(GMX_FFT_LIBRARY "fftw3"
188 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
189 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)
190 mark_as_advanced(GMX_BUILD_OWN_FFTW)
191 option(GMX_DISABLE_FFTW_MEASURE
192 "Do not optimize FFTW setups (not needed with SSE)" OFF)
193 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
194 set(GMX_QMMM_PROGRAM "none"
195 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
196 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
197 mark_as_advanced(GMX_BROKEN_CALLOC)
198 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
199 mark_as_advanced(GMX_MPI_IN_PLACE)
200 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
201 mark_as_advanced(GMX_LOAD_PLUGINS)
203 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
205 option(USE_VERSION_H "Generate development version string/information" ON)
206 mark_as_advanced(USE_VERSION_H)
208 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)
211 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)
212 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
215 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
216 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
218 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
219 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
221 ######################################################################
223 # These need to be done early (before further tests).
224 #####################################################################
226 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
227 # are used with permission from CMake v2.8.9 so that GROMACS can detect
228 # invalid options with the Intel Compilers.
229 # These files should be removed from the source tree when a CMake version that
230 # includes the features in question becomes required for building GROMACS.
231 include(CheckCCompilerFlag)
232 if(CMAKE_CXX_COMPILER_LOADED)
233 include(CheckCXXCompilerFlag)
236 # OpenMP check must come before other CFLAGS!
240 # CMake on Windows doesn't support linker flags passed to target_link_libraries
241 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
242 if(NOT (WIN32 AND NOT CYGWIN))
243 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
244 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
245 set(OpenMP_SHARED_LINKER_FLAGS "")
247 # Only set a linker flag if the user didn't set them manually
248 if(NOT DEFINED OpenMP_LINKER_FLAGS)
249 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
251 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
252 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
258 "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.")
259 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
267 include(gmxGetCompilerInfo)
268 get_compiler_version()
270 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
271 # Detect here whether applying a workaround is needed and will apply it later
272 # on the affected files.
273 include(gmxGCC44O3BugWorkaround)
274 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
276 # clang 3.0 is buggy for some unknown reason detected during adding
277 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
278 # that is, we should replace these tests with a compiler feature test,
279 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
281 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
282 # the compiler version for us. So we need a manual check for clang 3.0.
283 include(gmxDetectClang30)
284 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
285 if(COMPILER_IS_CLANG_3_0)
286 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
289 if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
290 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.")
293 ########################################################################
294 # Set up binary and library suffixing
295 ########################################################################
296 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
297 set(GMX_LIBS_SUFFIX ""
298 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
299 if (GMX_DEFAULT_SUFFIX)
300 set(GMX_BINARY_SUFFIX "")
301 set(GMX_LIBS_SUFFIX "")
303 set(GMX_BINARY_SUFFIX "_mpi")
304 set(GMX_LIBS_SUFFIX "_mpi")
307 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
308 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
311 set (GMX_BINARY_SUFFIX "-openmm")
312 set (GMX_LIBS_SUFFIX "_openmm")
314 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
315 if (NOT SUFFIX_QUIETLY)
316 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
317 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
318 endif (NOT SUFFIX_QUIETLY)
319 else(GMX_DEFAULT_SUFFIX)
320 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
321 if (NOT SUFFIX_QUIETLY)
322 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
323 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
324 endif (NOT SUFFIX_QUIETLY)
325 endif(GMX_DEFAULT_SUFFIX)
326 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
330 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
332 if(GMX_SOFTWARE_INVSQRT)
333 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
334 endif(GMX_SOFTWARE_INVSQRT)
336 #######################################################################
337 # Check for options incompatible with OpenMM build #
338 #######################################################################
340 # we'll use the built-in fft to avoid unnecessary dependencies
341 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
342 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
343 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
344 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
345 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
348 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
351 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
352 set(GMX_THREAD_MPI OFF CACHE BOOL
353 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
354 endif(GMX_THREAD_MPI)
356 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
357 set(GMX_OPENMP OFF CACHE BOOL
358 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
360 if(GMX_SOFTWARE_INVSQRT)
361 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
362 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
363 endif(GMX_SOFTWARE_INVSQRT)
364 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
365 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
366 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
367 set(GMX_CPU_ACCELERATION "None" CACHE STRING
368 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
371 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
374 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
376 # mark as advanced the unused variables
377 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
378 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
380 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
381 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
385 ########################################################################
386 # Basic system tests (standard libraries, headers, functions, types) #
387 ########################################################################
388 include(CheckIncludeFiles)
389 check_include_files(string.h HAVE_STRING_H)
390 check_include_files(math.h HAVE_MATH_H)
391 check_include_files(limits.h HAVE_LIMITS_H)
392 check_include_files(memory.h HAVE_MEMORY_H)
393 check_include_files(unistd.h HAVE_UNISTD_H)
394 check_include_files(direct.h HAVE_DIRECT_H)
395 check_include_files(pwd.h HAVE_PWD_H)
396 check_include_files(stdint.h HAVE_STDINT_H)
397 check_include_files(stdlib.h HAVE_STDLIB_H)
398 check_include_files(pthread.h HAVE_PTHREAD_H)
399 check_include_files(dirent.h HAVE_DIRENT_H)
400 check_include_files(inttypes.h HAVE_INTTYPES_H)
401 check_include_files(regex.h HAVE_REGEX_H)
402 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
403 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
404 check_include_files(sys/time.h HAVE_SYS_TIME_H)
405 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
406 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
407 check_include_files(io.h HAVE_IO_H)
408 check_include_files(sched.h HAVE_SCHED_H)
410 include(CheckFunctionExists)
411 check_function_exists(strcasecmp HAVE_STRCASECMP)
412 check_function_exists(strdup HAVE_STRDUP)
413 check_function_exists(vprintf HAVE_VPRINTF)
414 check_function_exists(memcmp HAVE_MEMCMP)
415 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
416 check_function_exists(memalign HAVE_MEMALIGN)
417 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
418 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
419 check_function_exists(isnan HAVE_ISNAN)
420 check_function_exists(_isnan HAVE__ISNAN)
421 check_function_exists(fsync HAVE_FSYNC)
422 check_function_exists(_fileno HAVE__FILENO)
423 check_function_exists(fileno HAVE_FILENO)
424 check_function_exists(_commit HAVE__COMMIT)
425 check_function_exists(sigaction HAVE_SIGACTION)
426 check_function_exists(sysconf HAVE_SYSCONF)
427 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
428 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
429 check_function_exists(rsqrt HAVE_RSQRT)
430 check_function_exists(rsqrtf HAVE_RSQRTF)
431 check_function_exists(sqrtf HAVE_SQRTF)
433 include(CheckLibraryExists)
434 check_library_exists(m sqrt "" HAVE_LIBM)
435 check_library_exists(m cbrt "" HAVE_CBRT)
438 include(CheckTypeSize)
440 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
441 check_type_size("int" SIZEOF_INT)
442 check_type_size("long int" SIZEOF_LONG_INT)
443 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
444 check_type_size("off_t" SIZEOF_OFF_T)
445 check_type_size("void *" SIZEOF_VOIDP)
447 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
449 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
450 set(GMX_64_BIT FALSE)
451 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
453 # Check for some basic types that we *need*, so set these to int if they are not present
454 check_type_size(uid_t uid_t)
461 check_type_size(gid_t gid_t)
468 check_type_size(size_t size_t)
475 check_type_size(off_t off_t)
482 include(TestBigEndian)
483 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
486 if(APPLE OR CYGWIN OR ${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD")
487 # Maybe Solaris should be here? Patch this if you know!
488 SET(SHARED_LIBS_DEFAULT ON)
489 elseif(WIN32 OR ${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
490 # Support for shared libs on native Windows is a bit new. Its
491 # default might change later if/when we sort things out. Also,
492 # Cray should go here. What variable value can detect it?
493 SET(SHARED_LIBS_DEFAULT OFF)
495 message(STATUS "Defaulting to building static libraries")
496 SET(SHARED_LIBS_DEFAULT OFF)
499 # Management of GROMACS options for specific toolchains should go
500 # here. Because the initial settings for some of the main options have
501 # already happened, but things like library detection and MPI compiler
502 # feature detection have not, the docstrings for any over-rides of
503 # GROMACS defaults or user settings will make sense. Also, any
504 # toolchain-related reasons for choosing whether to detect various
505 # things can be sorted out now, before the detection takes place.
506 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
507 include(gmxManageBlueGene)
510 if(UNIX AND GMX_PREFER_STATIC_LIBS AND SHARED_LIBS_DEFAULT)
511 if(BUILD_SHARED_LIBS)
512 # Warn the user about the combination. But don't overwrite the request.
513 message(WARNING "Searching for static libraries requested, and building shared Gromacs libraries requested. This might cause problems linking later.")
514 elseif(NOT DEFINED BUILD_SHARED_LIBS)
515 # Change default to OFF. Don't warn if it's already off.
516 message(WARNING "Searching for static libraries requested, so the GROMACS libraries will also be built statically (BUILD_SHARED_LIBS=OFF)")
517 set(SHARED_LIBS_DEFAULT OFF)
521 # By now, all tool chains should have spoken up if they care about
522 # the setting of SHARED_LIBS_DEFAULT.
523 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI, or on some HPC systems)" ${SHARED_LIBS_DEFAULT})
525 ########################################################################
526 #Process MPI settings
527 ########################################################################
528 include(gmxManageMPI)
530 ########################################################################
531 # Find external packages #
532 ########################################################################
533 if(UNIX AND GMX_PREFER_STATIC_LIBS)
534 # On Linux .a is the static library suffix, on Mac OS X .lib can also
535 # be used, so we'll add both to the preference list.
536 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
539 IF( WIN32 AND NOT CYGWIN)
540 if (NOT BUILD_SHARED_LIBS)
541 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
542 if(NOT GMX_PREFER_STATIC_LIBS)
543 message(WARNING "Shared system libraries requested, and static Gromacs libraries requested.")
546 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" OFF)
547 if(GMX_PREFER_STATIC_LIBS)
548 #this combination segfaults (illigal passing of file handles)
549 message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
551 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
552 set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
554 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
556 IF (GMX_PREFER_STATIC_LIBS)
557 #Only setting Debug and Release flags. Others configurations are current not used.
558 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
559 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
560 if(CMAKE_CXX_COMPILER_LOADED)
561 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
562 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
565 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
566 if(BUILD_SHARED_LIBS) #not sure why incremental building with shared libs doesn't work
567 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
572 option(GMX_GSL "Add support for gsl" OFF)
577 include_directories(${GSL_INCLUDE_DIR})
583 option(GMX_X11 "Use X window system" OFF)
586 # X11 includes/libraries are only set in the ngmx subdirectory!
593 set(THREAD_MPI_LIB thread_mpi)
595 tmpi_get_source_list(THREAD_MPI_SRC)
596 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
599 tmpi_get_source_list(THREAD_MPI_SRC NOMPI)
600 endif(GMX_THREAD_MPI)
603 set(CUDA_BUILD_EMULATION OFF)
604 find_package(CUDA 3.1 REQUIRED)
605 add_definitions(-DGMX_OPENMM)
606 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
607 set(CUDA_VERBOSE_BUILD ON)
613 # now that we have detected the dependencies, do the second configure pass
618 find_library(ACCELERATE_FRAMEWORK Accelerate)
619 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
626 if(WIN32 AND NOT CYGWIN)
627 set(GMX_NATIVE_WINDOWS 1)
630 # only bother with finding git and using version.h if the source is a git repo
631 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
633 # We need at least git v1.5.3 be able to parse git's date output. If not
634 # found or the version is too small, we can't generate version information.
637 # Find out the git version
638 if(GIT_FOUND AND NOT GIT_VERSION)
639 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
640 OUTPUT_VARIABLE _exec_out
641 OUTPUT_STRIP_TRAILING_WHITESPACE)
642 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
643 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
644 mark_as_advanced(GIT_VERSION)
647 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
648 message("No compatible git version found, won't be able to generate proper development version information.")
649 set(USE_VERSION_H OFF)
653 set(USE_VERSION_H OFF)
656 ########################################################################
657 # Generate development version info for cache
658 ########################################################################
659 # set(GEN_VERSION_INFO_INTERNAL "ON")
660 # include(gmxGenerateVersionString)
662 ########################################################################
663 # Our own GROMACS tests
664 ########################################################################
666 add_definitions( -DHAVE_CONFIG_H )
667 include_directories(${CMAKE_BINARY_DIR}/src)
668 include_directories(${CMAKE_BINARY_DIR}/include)
669 include_directories(${CMAKE_SOURCE_DIR}/include)
671 include(gmxTestInlineASM)
672 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
674 include(gmxSetBuildInformation)
675 gmx_set_build_information()
676 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
677 # The timestep counter headers do not include config.h
678 add_definitions(-DHAVE_RDTSCP)
679 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
681 include(gmxTestFloatFormat)
682 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
683 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
684 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
686 include(gmxTestLargeFiles)
687 gmx_test_large_files(GMX_LARGEFILES)
689 include(gmxTestSignal)
690 gmx_test_sigusr1(HAVE_SIGUSR1)
692 include(gmxTestInline)
693 gmx_test_inline(INLINE_KEYWORD)
695 include(gmxTestRestrict)
696 gmx_test_restrict(RESTRICT_KEYWORD)
698 include(gmxTestPipes)
699 gmx_test_pipes(HAVE_PIPES)
701 include(gmxTestIsfinite)
702 gmx_test_isfinite(HAVE_ISFINITE)
703 gmx_test__isfinite(HAVE__ISFINITE)
704 gmx_test__finite(HAVE__FINITE)
707 gmx_test_xdr(GMX_SYSTEM_XDR)
708 if(NOT GMX_SYSTEM_XDR)
709 set(GMX_INTERNAL_XDR 1)
710 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
711 endif(NOT GMX_SYSTEM_XDR)
713 # include avx test source, used if the AVX flags are set below
714 include(gmxTestAVXMaskload)
716 # Process nonbonded accelerated kernels settings
717 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
718 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
720 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
722 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
723 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
724 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
725 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
727 if (CMAKE_CXX_COMPILER_LOADED)
728 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
729 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
730 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
731 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
734 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
736 # Only test the include after we have tried to add the correct flag for SSE2 support
737 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
739 if(NOT HAVE_EMMINTRIN_H)
740 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
741 endif(NOT HAVE_EMMINTRIN_H)
743 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
744 # The user should not be able to set this orthogonally to the acceleration
746 if (NOT ACCELERATION_QUIETLY)
747 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
750 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
752 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
753 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
754 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
755 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
756 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
757 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
758 # intrinsics when SSE2 support is enabled, so we try that instead first.
759 if (GMX_NATIVE_WINDOWS)
760 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
761 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
763 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
765 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
767 if (CMAKE_CXX_COMPILER_LOADED)
768 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
769 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
770 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
771 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
772 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
773 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
774 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
775 # intrinsics when SSE2 support is enabled, so we try that instead.
776 if (GMX_NATIVE_WINDOWS)
777 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
779 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
782 # This must come after we have added the -msse4.1 flag on some platforms.
783 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
785 if(NOT HAVE_SMMINTRIN_H)
786 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
787 endif(NOT HAVE_SMMINTRIN_H)
789 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
790 # The user should not be able to set this orthogonally to the acceleration
791 set(GMX_X86_SSE4_1 1)
793 if (NOT ACCELERATION_QUIETLY)
794 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
797 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
799 # Set the AVX compiler flag for both these choices!
801 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
802 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
803 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
804 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
805 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
806 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
807 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
809 if (CMAKE_CXX_COMPILER_LOADED)
810 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
811 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
812 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
813 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
814 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
815 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
816 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
819 # Set the FMA4 flags (MSVC doesn't require any)
820 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
821 if (${CMAKE_COMPILER_ID} MATCHES "Clang")
822 message(FATAL_ERROR "Clang up to at least version 3.2 produces incorrect code for AVX_128_FMA. Sorry, but you will have to select a different compiler or acceleration.")
824 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
825 if (NOT GNU_FMA_CFLAG)
826 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
827 endif(NOT GNU_FMA_CFLAG)
828 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
829 # No big deal if we do not have xop, so no point yelling warnings about it.
830 if (CMAKE_CXX_COMPILER_LOADED)
831 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
832 if (NOT GNU_FMA_CXXFLAG)
833 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
834 endif (NOT GNU_FMA_CXXFLAG)
835 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
836 # No big deal if we do not have xop, so no point yelling warnings about it.
840 # Only test the header after we have tried to add the flag for AVX support
841 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
843 if(NOT HAVE_IMMINTRIN_H)
844 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
845 endif(NOT HAVE_IMMINTRIN_H)
847 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
848 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
849 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
850 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
852 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
856 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
857 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
858 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
860 # The user should not be able to set this orthogonally to the acceleration
861 set(GMX_X86_SSE4_1 1)
864 # But just enable one of the choices internally...
865 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
866 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
867 set(GMX_X86_AVX_128_FMA 1)
868 if (NOT ACCELERATION_QUIETLY)
869 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
872 # If we are not doing AVX_128, it must be AVX_256...
873 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
874 set(GMX_X86_AVX_256 1)
875 if (NOT ACCELERATION_QUIETLY)
876 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
880 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
881 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
882 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
884 else(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
886 if (CMAKE_C_COMPILER_ID MATCHES "XL")
887 GMX_TEST_CFLAG(XLC_BLUEGENEQ_CFLAG "-qarch=qp -qtune=qp" ACCELERATION_C_FLAGS)
888 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
889 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c"
890 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
892 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
895 if (CMAKE_CXX_COMPILER_ID MATCHES "XL" AND CMAKE_CXX_COMPILER_LOADED)
896 GMX_TEST_CXXFLAG(XLC_BLUEGENEQ_CXXFLAG "-qarch=qp -qtune=qp" ACCELERATION_CXX_FLAGS)
897 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
899 COMPILE_DEFINITIONS "${ACCELERATION_CXX_FLAGS")
901 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
906 message(WARNING "IBM QPX acceleration was selected and could be compiled, but the accelerated kernels are not yet available.")
907 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
909 message(FATAL_ERROR "Cannot compile IBM QPX intrinsics without the XL compiler. If you are compiling for BlueGene/Q, use 'cmake .. -DCMAKE_TOOLCHAIN_FILE=BlueGeneQ-static-XL-C' to set up the tool chain.")
912 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
913 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX")
914 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
915 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
917 # Process QM/MM Settings
918 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
919 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
920 set(GMX_QMMM_GAUSSIAN 1)
921 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
922 set(GMX_QMMM_MOPAC 1)
923 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
924 set(GMX_QMMM_GAMESS 1)
925 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
927 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
929 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
930 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
931 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
933 # Process FFT library settings - if not OpenMM build
934 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
937 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
944 if(GMX_BUILD_OWN_FFTW)
945 add_subdirectory(src/contrib/fftw)
947 find_package(FFTW COMPONENTS ${FFTW})
950 string(TOUPPER "${FFTW}" FFTW)
951 set(PKG_FFT "${${FFTW}_PKG}")
952 include_directories(${${FFTW}_INCLUDE_DIRS})
953 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
954 if(NOT ${FFTW}_FOUND)
955 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.")
960 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
961 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
964 if(NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND ${FFTW}_HAVE_AVX)
965 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
966 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
969 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
970 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
971 find_package(MKL REQUIRED)
972 include_directories(${MKL_INCLUDE_DIR})
973 set(FFT_LIBRARIES ${MKL_LIBRARIES})
974 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
979 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
980 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
981 # set(GMX_FFT_ACML 1)
982 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
983 MESSAGE(STATUS "Using internal FFT library - fftpack")
984 set(GMX_FFT_FFTPACK 1)
985 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
986 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
987 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
989 # enable threaded fftw3 if we've found it
990 if(FFTW3_THREADS OR FFTW3F_THREADS)
991 add_definitions(-DFFT5D_FFTW_THREADS)
994 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
995 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
996 # MKL has BLAS/LAPACK routines
997 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
998 if(GMX_EXTERNAL_BLAS)
1000 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
1002 set(BLAS_FIND_QUIETLY ON)
1005 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
1007 MESSAGE(STATUS "Using internal BLAS library")
1008 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
1010 endif(GMX_BLAS_USER)
1011 endif(GMX_EXTERNAL_BLAS)
1012 if(GMX_EXTERNAL_LAPACK)
1013 if (GMX_LAPACK_USER)
1014 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
1015 else(GMX_LAPACK_USER)
1016 set(LAPACK_FIND_QUIETLY ON)
1017 find_package(LAPACK)
1019 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
1021 MESSAGE(STATUS "Using internal LAPACK library")
1022 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
1024 endif(GMX_LAPACK_USER)
1025 endif(GMX_EXTERNAL_LAPACK)
1027 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1028 mark_as_advanced(GMX_EXTERNAL_BLAS)
1030 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1032 if(GMX_LOAD_PLUGINS)
1033 if(CYGWIN OR NOT WIN32)
1034 # Native Windows does not have, nor need dlopen
1035 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1036 include(gmxTestdlopen)
1037 gmx_test_dlopen(HAVE_DLOPEN)
1040 # so, should we use plug-ins?
1041 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1044 "Found the ability to use plug-ins when building shared libaries, "
1045 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1048 if(NOT GMX_VMD_PLUGIN_PATH)
1051 set(GMX_USE_PLUGINS ON)
1052 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1053 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1057 endif(GMX_LOAD_PLUGINS)
1058 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1060 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1061 if(NOT CMAKE_CROSSCOMPILING)
1062 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1064 message(STATUS "Building the man pages is not available when "
1065 "cross-compiling the developer version from git")
1068 #make sure source package contains all man pages
1069 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1070 message(FATAL_ERROR "Man pages are missing from source package.")
1073 mark_as_advanced(GMX_BUILD_MANPAGES)
1075 # Math and thread libraries must often come after all others when linking...
1077 list(APPEND GMX_EXTRA_LIBRARIES m)
1081 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1082 "Path to swindirect.h")
1083 include_directories(${COREWRAP_INCLUDE_DIR})
1084 set_property(CACHE GMX_COOL_QUOTES VALUE OFF)
1087 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1088 # these are set after everything else
1089 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
1090 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_C_FLAGS}")
1091 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_CXX_FLAGS}")
1092 set(CMAKE_EXE_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
1093 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
1095 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
1096 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CFLAGS}")
1097 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
1098 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
1099 if(CMAKE_CXX_COMPILER_LOADED)
1100 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CXXFLAGS}")
1101 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
1102 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
1104 message("CMAKE_EXE_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1105 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1109 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1110 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1111 unset(OpenMP_C_FLAGS CACHE)
1112 unset(OpenMP_CXX_FLAGS CACHE)
1113 unset(OpenMP_LINKER_FLAGS CACHE)
1114 unset(OpenMP_SHARED_LINKER_FLAGS)
1116 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1118 ######################################
1119 # Output compiler and CFLAGS used
1120 ######################################
1121 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1122 if (CMAKE_CXX_COMPILER_LOADED)
1123 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1126 ########################################################################
1127 # Specify install locations and which subdirectories to process #
1128 ########################################################################
1129 if (GMX_USE_RELATIVE_INSTALL_PATH)
1130 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1131 mark_as_advanced(GMX_INSTALL_PREFIX)
1133 set(GMX_INSTALL_PREFIX "${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)