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 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
175 else(CMAKE_CROSSCOMPILING)
176 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
177 endif(CMAKE_CROSSCOMPILING)
178 endif(NOT DEFINED GMX_CPU_ACCELERATION)
180 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
181 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene")
183 set(GMX_FFT_LIBRARY "fftw3"
184 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
185 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)
186 mark_as_advanced(GMX_BUILD_OWN_FFTW)
187 option(GMX_DISABLE_FFTW_MEASURE
188 "Do not optimize FFTW setups (not needed with SSE)" OFF)
189 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
190 set(GMX_QMMM_PROGRAM "none"
191 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
192 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
193 mark_as_advanced(GMX_BROKEN_CALLOC)
194 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
195 mark_as_advanced(GMX_MPI_IN_PLACE)
196 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
197 mark_as_advanced(GMX_LOAD_PLUGINS)
199 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
201 option(USE_VERSION_H "Generate development version string/information" ON)
202 mark_as_advanced(USE_VERSION_H)
204 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)
207 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)
208 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
211 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
212 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
214 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
215 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
217 ######################################################################
219 # These need to be done early (before further tests).
220 #####################################################################
222 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
223 # are used with permission from CMake v2.8.9 so that GROMACS can detect
224 # invalid options with the Intel Compilers.
225 # These files should be removed from the source tree when a CMake version that
226 # includes the features in question becomes required for building GROMACS.
227 include(CheckCCompilerFlag)
228 if(CMAKE_CXX_COMPILER_LOADED)
229 include(CheckCXXCompilerFlag)
232 # OpenMP check must come before other CFLAGS!
236 # CMake on Windows doesn't support linker flags passed to target_link_libraries
237 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
238 if(NOT (WIN32 AND NOT CYGWIN))
239 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
240 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
241 set(OpenMP_SHARED_LINKER_FLAGS "")
243 # Only set a linker flag if the user didn't set them manually
244 if(NOT DEFINED OpenMP_LINKER_FLAGS)
245 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
247 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
248 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
254 "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.")
255 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
263 include(gmxGetCompilerInfo)
264 get_compiler_version()
266 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
267 # Detect here whether applying a workaround is needed and will apply it later
268 # on the affected files.
269 include(gmxGCC44O3BugWorkaround)
270 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
272 # clang 3.0 is buggy for some unknown reason detected during adding
273 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
274 # that is, we should replace these tests with a compiler feature test,
275 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
277 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
278 # the compiler version for us. So we need a manual check for clang 3.0.
279 include(gmxDetectClang30)
280 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
281 if(COMPILER_IS_CLANG_3_0)
282 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
285 if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
286 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.")
289 ########################################################################
290 # Set up binary and library suffixing
291 ########################################################################
292 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
293 set(GMX_LIBS_SUFFIX ""
294 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
295 if (GMX_DEFAULT_SUFFIX)
296 set(GMX_BINARY_SUFFIX "")
297 set(GMX_LIBS_SUFFIX "")
299 set(GMX_BINARY_SUFFIX "_mpi")
300 set(GMX_LIBS_SUFFIX "_mpi")
303 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
304 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
307 set (GMX_BINARY_SUFFIX "-openmm")
308 set (GMX_LIBS_SUFFIX "_openmm")
310 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
311 if (NOT SUFFIX_QUIETLY)
312 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
313 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
314 endif (NOT SUFFIX_QUIETLY)
315 else(GMX_DEFAULT_SUFFIX)
316 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
317 if (NOT SUFFIX_QUIETLY)
318 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
319 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
320 endif (NOT SUFFIX_QUIETLY)
321 endif(GMX_DEFAULT_SUFFIX)
322 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
326 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
328 if(GMX_SOFTWARE_INVSQRT)
329 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
330 endif(GMX_SOFTWARE_INVSQRT)
332 #######################################################################
333 # Check for options incompatible with OpenMM build #
334 #######################################################################
336 # we'll use the built-in fft to avoid unnecessary dependencies
337 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
338 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
339 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
340 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
341 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
344 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
347 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
348 set(GMX_THREAD_MPI OFF CACHE BOOL
349 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
350 endif(GMX_THREAD_MPI)
352 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
353 set(GMX_OPENMP OFF CACHE BOOL
354 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
356 if(GMX_SOFTWARE_INVSQRT)
357 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
358 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
359 endif(GMX_SOFTWARE_INVSQRT)
360 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
361 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
362 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
363 set(GMX_CPU_ACCELERATION "None" CACHE STRING
364 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
367 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
370 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
372 # mark as advanced the unused variables
373 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
374 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
376 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
377 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
381 ########################################################################
382 # Basic system tests (standard libraries, headers, functions, types) #
383 ########################################################################
384 include(CheckIncludeFiles)
385 check_include_files(string.h HAVE_STRING_H)
386 check_include_files(math.h HAVE_MATH_H)
387 check_include_files(limits.h HAVE_LIMITS_H)
388 check_include_files(memory.h HAVE_MEMORY_H)
389 check_include_files(unistd.h HAVE_UNISTD_H)
390 check_include_files(direct.h HAVE_DIRECT_H)
391 check_include_files(pwd.h HAVE_PWD_H)
392 check_include_files(stdint.h HAVE_STDINT_H)
393 check_include_files(stdlib.h HAVE_STDLIB_H)
394 check_include_files(pthread.h HAVE_PTHREAD_H)
395 check_include_files(dirent.h HAVE_DIRENT_H)
396 check_include_files(inttypes.h HAVE_INTTYPES_H)
397 check_include_files(regex.h HAVE_REGEX_H)
398 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
399 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
400 check_include_files(sys/time.h HAVE_SYS_TIME_H)
401 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
402 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
403 check_include_files(io.h HAVE_IO_H)
404 check_include_files(sched.h HAVE_SCHED_H)
406 include(CheckFunctionExists)
407 check_function_exists(strcasecmp HAVE_STRCASECMP)
408 check_function_exists(strdup HAVE_STRDUP)
409 check_function_exists(vprintf HAVE_VPRINTF)
410 check_function_exists(memcmp HAVE_MEMCMP)
411 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
412 check_function_exists(memalign HAVE_MEMALIGN)
413 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
414 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
415 check_function_exists(isnan HAVE_ISNAN)
416 check_function_exists(_isnan HAVE__ISNAN)
417 check_function_exists(fsync HAVE_FSYNC)
418 check_function_exists(_fileno HAVE__FILENO)
419 check_function_exists(fileno HAVE_FILENO)
420 check_function_exists(_commit HAVE__COMMIT)
421 check_function_exists(sigaction HAVE_SIGACTION)
422 check_function_exists(sysconf HAVE_SYSCONF)
423 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
424 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
425 check_function_exists(rsqrt HAVE_RSQRT)
426 check_function_exists(rsqrtf HAVE_RSQRTF)
427 check_function_exists(sqrtf HAVE_SQRTF)
429 include(CheckLibraryExists)
430 check_library_exists(m sqrt "" HAVE_LIBM)
431 check_library_exists(m cbrt "" HAVE_CBRT)
434 include(CheckTypeSize)
436 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
437 check_type_size("int" SIZEOF_INT)
438 check_type_size("long int" SIZEOF_LONG_INT)
439 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
440 check_type_size("off_t" SIZEOF_OFF_T)
441 check_type_size("void *" SIZEOF_VOIDP)
443 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
445 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
446 set(GMX_64_BIT FALSE)
447 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
449 # Check for some basic types that we *need*, so set these to int if they are not present
450 check_type_size(uid_t uid_t)
457 check_type_size(gid_t gid_t)
464 check_type_size(size_t size_t)
471 check_type_size(off_t off_t)
478 include(TestBigEndian)
479 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
482 if(APPLE OR CYGWIN OR ${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD")
483 # Maybe Solaris should be here? Patch this if you know!
484 SET(SHARED_LIBS_DEFAULT ON)
485 elseif(WIN32 OR ${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
486 # Support for shared libs on native Windows is a bit new. Its
487 # default might change later if/when we sort things out. Also,
488 # Cray should go here. What variable value can detect it?
489 SET(SHARED_LIBS_DEFAULT OFF)
491 message(STATUS "Defaulting to building static libraries")
492 SET(SHARED_LIBS_DEFAULT OFF)
495 # Management of GROMACS options for specific toolchains should go
496 # here. Because the initial settings for some of the main options have
497 # already happened, but things like library detection and MPI compiler
498 # feature detection have not, the docstrings for any over-rides of
499 # GROMACS defaults or user settings will make sense. Also, any
500 # toolchain-related reasons for choosing whether to detect various
501 # things can be sorted out now, before the detection takes place.
503 if(UNIX AND GMX_PREFER_STATIC_LIBS AND SHARED_LIBS_DEFAULT)
504 if(BUILD_SHARED_LIBS)
505 # Warn the user about the combination. But don't overwrite the request.
506 message(WARNING "Searching for static libraries requested, and building shared Gromacs libraries requested. This might cause problems linking later.")
507 elseif(NOT DEFINED BUILD_SHARED_LIBS)
508 # Change default to OFF. Don't warn if it's already off.
509 message(WARNING "Searching for static libraries requested, so the GROMACS libraries will also be built statically (BUILD_SHARED_LIBS=OFF)")
510 set(SHARED_LIBS_DEFAULT OFF)
514 # By now, all tool chains should have spoken up if they care about
515 # the setting of SHARED_LIBS_DEFAULT.
516 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI, or on some HPC systems)" ${SHARED_LIBS_DEFAULT})
518 ########################################################################
519 #Process MPI settings
520 ########################################################################
521 include(gmxManageMPI)
523 ########################################################################
524 # Find external packages #
525 ########################################################################
526 if(UNIX AND GMX_PREFER_STATIC_LIBS)
527 # On Linux .a is the static library suffix, on Mac OS X .lib can also
528 # be used, so we'll add both to the preference list.
529 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
532 IF( WIN32 AND NOT CYGWIN)
533 if (NOT BUILD_SHARED_LIBS)
534 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
535 if(NOT GMX_PREFER_STATIC_LIBS)
536 message(WARNING "Shared system libraries requested, and static Gromacs libraries requested.")
539 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" OFF)
540 if(GMX_PREFER_STATIC_LIBS)
541 #this combination segfaults (illigal passing of file handles)
542 message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
544 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
545 set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
547 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
549 IF (GMX_PREFER_STATIC_LIBS)
550 #Only setting Debug and Release flags. Others configurations are current not used.
551 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
552 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
553 if(CMAKE_CXX_COMPILER_LOADED)
554 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
555 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
558 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
559 if(BUILD_SHARED_LIBS) #not sure why incremental building with shared libs doesn't work
560 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
565 option(GMX_GSL "Add support for gsl" OFF)
570 include_directories(${GSL_INCLUDE_DIR})
576 option(GMX_X11 "Use X window system" OFF)
579 # X11 includes/libraries are only set in the ngmx subdirectory!
586 set(THREAD_MPI_LIB thread_mpi)
588 tmpi_get_source_list(THREAD_MPI_SRC)
589 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
592 tmpi_get_source_list(THREAD_MPI_SRC NOMPI)
593 endif(GMX_THREAD_MPI)
596 set(CUDA_BUILD_EMULATION OFF)
597 find_package(CUDA 3.1 REQUIRED)
598 add_definitions(-DGMX_OPENMM)
599 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
600 set(CUDA_VERBOSE_BUILD ON)
606 # now that we have detected the dependencies, do the second configure pass
611 find_library(ACCELERATE_FRAMEWORK Accelerate)
612 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
619 if(WIN32 AND NOT CYGWIN)
620 set(GMX_NATIVE_WINDOWS 1)
623 # only bother with finding git and using version.h if the source is a git repo
624 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
626 # We need at least git v1.5.3 be able to parse git's date output. If not
627 # found or the version is too small, we can't generate version information.
630 # Find out the git version
631 if(GIT_FOUND AND NOT GIT_VERSION)
632 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
633 OUTPUT_VARIABLE _exec_out
634 OUTPUT_STRIP_TRAILING_WHITESPACE)
635 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
636 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
637 mark_as_advanced(GIT_VERSION)
640 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
641 message("No compatible git version found, won't be able to generate proper development version information.")
642 set(USE_VERSION_H OFF)
646 set(USE_VERSION_H OFF)
649 ########################################################################
650 # Generate development version info for cache
651 ########################################################################
652 # set(GEN_VERSION_INFO_INTERNAL "ON")
653 # include(gmxGenerateVersionString)
655 ########################################################################
656 # Our own GROMACS tests
657 ########################################################################
659 add_definitions( -DHAVE_CONFIG_H )
660 include_directories(${CMAKE_BINARY_DIR}/src)
661 include_directories(${CMAKE_BINARY_DIR}/include)
662 include_directories(${CMAKE_SOURCE_DIR}/include)
664 include(gmxTestInlineASM)
665 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
667 include(gmxSetBuildInformation)
668 gmx_set_build_information()
669 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
670 # The timestep counter headers do not include config.h
671 add_definitions(-DHAVE_RDTSCP)
672 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
674 include(gmxTestFloatFormat)
675 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
676 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
677 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
679 include(gmxTestLargeFiles)
680 gmx_test_large_files(GMX_LARGEFILES)
682 include(gmxTestSignal)
683 gmx_test_sigusr1(HAVE_SIGUSR1)
685 include(gmxTestInline)
686 gmx_test_inline(INLINE_KEYWORD)
688 include(gmxTestRestrict)
689 gmx_test_restrict(RESTRICT_KEYWORD)
691 include(gmxTestPipes)
692 gmx_test_pipes(HAVE_PIPES)
694 include(gmxTestIsfinite)
695 gmx_test_isfinite(HAVE_ISFINITE)
696 gmx_test__isfinite(HAVE__ISFINITE)
697 gmx_test__finite(HAVE__FINITE)
700 gmx_test_xdr(GMX_SYSTEM_XDR)
701 if(NOT GMX_SYSTEM_XDR)
702 set(GMX_INTERNAL_XDR 1)
703 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
704 endif(NOT GMX_SYSTEM_XDR)
706 # include avx test source, used if the AVX flags are set below
707 include(gmxTestAVXMaskload)
709 # Process nonbonded accelerated kernels settings
710 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
711 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
713 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
715 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
716 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
717 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
718 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
720 if (CMAKE_CXX_COMPILER_LOADED)
721 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
722 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
723 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
724 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
727 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
729 # Only test the include after we have tried to add the correct flag for SSE2 support
730 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
732 if(NOT HAVE_EMMINTRIN_H)
733 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
734 endif(NOT HAVE_EMMINTRIN_H)
736 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
737 # The user should not be able to set this orthogonally to the acceleration
739 if (NOT ACCELERATION_QUIETLY)
740 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
743 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
745 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
746 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
747 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
748 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
749 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
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 first.
752 if (GMX_NATIVE_WINDOWS)
753 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
754 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
756 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
758 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
760 if (CMAKE_CXX_COMPILER_LOADED)
761 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
762 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
763 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
764 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
765 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
766 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
767 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
768 # intrinsics when SSE2 support is enabled, so we try that instead.
769 if (GMX_NATIVE_WINDOWS)
770 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
772 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
775 # This must come after we have added the -msse4.1 flag on some platforms.
776 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
778 if(NOT HAVE_SMMINTRIN_H)
779 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
780 endif(NOT HAVE_SMMINTRIN_H)
782 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
783 # The user should not be able to set this orthogonally to the acceleration
784 set(GMX_X86_SSE4_1 1)
786 if (NOT ACCELERATION_QUIETLY)
787 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
790 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
792 # Set the AVX compiler flag for both these choices!
794 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
795 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
796 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
797 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
798 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
799 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
800 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
802 if (CMAKE_CXX_COMPILER_LOADED)
803 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
804 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
805 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
806 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
807 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
808 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
809 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
812 # Set the FMA4 flags (MSVC doesn't require any)
813 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
814 if (${CMAKE_COMPILER_ID} MATCHES "Clang")
815 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.")
817 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
818 if (NOT GNU_FMA_CFLAG)
819 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
820 endif(NOT GNU_FMA_CFLAG)
821 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
822 # No big deal if we do not have xop, so no point yelling warnings about it.
823 if (CMAKE_CXX_COMPILER_LOADED)
824 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
825 if (NOT GNU_FMA_CXXFLAG)
826 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
827 endif (NOT GNU_FMA_CXXFLAG)
828 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
829 # No big deal if we do not have xop, so no point yelling warnings about it.
833 # Only test the header after we have tried to add the flag for AVX support
834 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
836 if(NOT HAVE_IMMINTRIN_H)
837 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
838 endif(NOT HAVE_IMMINTRIN_H)
840 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
841 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
842 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
843 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
845 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
849 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
850 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
851 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
853 # The user should not be able to set this orthogonally to the acceleration
854 set(GMX_X86_SSE4_1 1)
857 # But just enable one of the choices internally...
858 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
859 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
860 set(GMX_X86_AVX_128_FMA 1)
861 if (NOT ACCELERATION_QUIETLY)
862 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
865 # If we are not doing AVX_128, it must be AVX_256...
866 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
867 set(GMX_X86_AVX_256 1)
868 if (NOT ACCELERATION_QUIETLY)
869 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
873 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
874 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
875 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
877 elseif(${GMX_CPU_ACCELERATION} STREQUAL "BLUEGENE")
878 # GMX_CPU_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
879 if (NOT ACCELERATION_QUIETLY)
880 message(STATUS "Configuring for BlueGene")
883 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
884 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
885 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
886 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
887 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
888 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
889 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
890 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
891 # Access to /etc/passwd is not available on the back end of BlueGene,
892 # despite being detected by CMake. This can cause linker warnings
893 # about harmless things in src/gmxlib/string2.h.
895 # The automatic testing for endianness does not work for the BlueGene cross-compiler
896 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
897 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
898 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
899 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene")
900 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
901 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
903 # Process QM/MM Settings
904 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
905 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
906 set(GMX_QMMM_GAUSSIAN 1)
907 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
908 set(GMX_QMMM_MOPAC 1)
909 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
910 set(GMX_QMMM_GAMESS 1)
911 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
913 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
915 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
916 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
917 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
919 # Process FFT library settings - if not OpenMM build
920 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
923 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
930 if(GMX_BUILD_OWN_FFTW)
931 add_subdirectory(src/contrib/fftw)
933 find_package(FFTW COMPONENTS ${FFTW})
936 string(TOUPPER "${FFTW}" FFTW)
937 set(PKG_FFT "${${FFTW}_PKG}")
938 include_directories(${${FFTW}_INCLUDE_DIRS})
939 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
940 if(NOT ${FFTW}_FOUND)
941 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.")
946 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
947 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
950 if(NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND ${FFTW}_HAVE_AVX)
951 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
952 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
955 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
956 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
957 find_package(MKL REQUIRED)
958 include_directories(${MKL_INCLUDE_DIR})
959 set(FFT_LIBRARIES ${MKL_LIBRARIES})
960 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
965 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
966 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
967 # set(GMX_FFT_ACML 1)
968 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
969 MESSAGE(STATUS "Using internal FFT library - fftpack")
970 set(GMX_FFT_FFTPACK 1)
971 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
972 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
973 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
975 # enable threaded fftw3 if we've found it
976 if(FFTW3_THREADS OR FFTW3F_THREADS)
977 add_definitions(-DFFT5D_FFTW_THREADS)
980 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
981 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
982 # MKL has BLAS/LAPACK routines
983 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
984 if(GMX_EXTERNAL_BLAS)
986 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
988 set(BLAS_FIND_QUIETLY ON)
991 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
993 MESSAGE(STATUS "Using internal BLAS library")
994 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
997 endif(GMX_EXTERNAL_BLAS)
998 if(GMX_EXTERNAL_LAPACK)
1000 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
1001 else(GMX_LAPACK_USER)
1002 set(LAPACK_FIND_QUIETLY ON)
1003 find_package(LAPACK)
1005 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
1007 MESSAGE(STATUS "Using internal LAPACK library")
1008 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
1010 endif(GMX_LAPACK_USER)
1011 endif(GMX_EXTERNAL_LAPACK)
1013 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1014 mark_as_advanced(GMX_EXTERNAL_BLAS)
1016 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1018 if(GMX_LOAD_PLUGINS)
1019 if(CYGWIN OR NOT WIN32)
1020 # Native Windows does not have, nor need dlopen
1021 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1022 include(gmxTestdlopen)
1023 gmx_test_dlopen(HAVE_DLOPEN)
1026 # so, should we use plug-ins?
1027 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1030 "Found the ability to use plug-ins when building shared libaries, "
1031 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1034 if(NOT GMX_VMD_PLUGIN_PATH)
1037 set(GMX_USE_PLUGINS ON)
1038 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1039 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1043 endif(GMX_LOAD_PLUGINS)
1044 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1046 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1047 if(NOT CMAKE_CROSSCOMPILING)
1048 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1050 message(STATUS "Building the man pages is not available when "
1051 "cross-compiling the developer version from git")
1054 #make sure source package contains all man pages
1055 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1056 message(FATAL_ERROR "Man pages are missing from source package.")
1059 mark_as_advanced(GMX_BUILD_MANPAGES)
1061 # Math and thread libraries must often come after all others when linking...
1063 list(APPEND GMX_EXTRA_LIBRARIES m)
1067 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1068 "Path to swindirect.h")
1069 include_directories(${COREWRAP_INCLUDE_DIR})
1070 set_property(CACHE GMX_COOL_QUOTES VALUE OFF)
1073 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1074 # these are set after everything else
1075 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
1076 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_C_FLAGS}")
1077 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_CXX_FLAGS}")
1078 set(CMAKE_EXE_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
1079 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
1081 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
1082 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CFLAGS}")
1083 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
1084 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
1085 if(CMAKE_CXX_COMPILER_LOADED)
1086 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CXXFLAGS}")
1087 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
1088 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
1090 message("CMAKE_EXE_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1091 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1095 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1096 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1097 unset(OpenMP_C_FLAGS CACHE)
1098 unset(OpenMP_CXX_FLAGS CACHE)
1099 unset(OpenMP_LINKER_FLAGS CACHE)
1100 unset(OpenMP_SHARED_LINKER_FLAGS)
1102 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1104 ######################################
1105 # Output compiler and CFLAGS used
1106 ######################################
1107 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1108 if (CMAKE_CXX_COMPILER_LOADED)
1109 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1112 ########################################################################
1113 # Specify install locations and which subdirectories to process #
1114 ########################################################################
1115 if (GMX_USE_RELATIVE_INSTALL_PATH)
1116 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1117 mark_as_advanced(GMX_INSTALL_PREFIX)
1119 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1122 if ( NOT DEFINED GMXLIB )
1125 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1126 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1127 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1128 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1129 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1131 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1133 ##################################################################
1134 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1135 ##################################################################
1136 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1137 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1138 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1139 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1140 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1143 #COPYING file: Only necessary for binary distributions.
1144 #Simpler to always install.
1145 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1147 add_subdirectory(share)
1148 add_subdirectory(include)
1149 add_subdirectory(src)
1150 add_subdirectory(scripts)
1152 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1153 # Don't bother the user after the first configure pass.
1154 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1155 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1156 unset(CUDA_NOTFOUND_AUTO)
1157 unset(CUDA_NOTFOUND_MESSAGE)
1159 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1161 #######################
1163 #######################
1165 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1166 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1168 ###########################
1169 ADD_CUSTOM_TARGET(uninstall
1170 "${CMAKE_COMMAND}" -P
1171 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1172 ###########################
1174 ########################################################################
1176 ########################################################################
1179 mark_as_advanced(BUILD_TESTING)
1182 add_subdirectory(tests)