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 #Process MPI settings
334 ########################################################################
335 include(gmxManageMPI)
337 #######################################################################
338 # Check for options incompatible with OpenMM build #
339 #######################################################################
341 # we'll use the built-in fft to avoid unnecessary dependencies
342 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
343 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
344 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
345 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
346 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
349 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
352 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
353 set(GMX_THREAD_MPI OFF CACHE BOOL
354 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
355 endif(GMX_THREAD_MPI)
357 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
358 set(GMX_OPENMP OFF CACHE BOOL
359 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
361 if(GMX_SOFTWARE_INVSQRT)
362 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
363 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
364 endif(GMX_SOFTWARE_INVSQRT)
365 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
366 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
367 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
368 set(GMX_CPU_ACCELERATION "None" CACHE STRING
369 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
372 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
375 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
377 # mark as advanced the unused variables
378 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
379 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
381 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
382 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
386 ########################################################################
387 # Basic system tests (standard libraries, headers, functions, types) #
388 ########################################################################
389 include(CheckIncludeFiles)
390 check_include_files(string.h HAVE_STRING_H)
391 check_include_files(math.h HAVE_MATH_H)
392 check_include_files(limits.h HAVE_LIMITS_H)
393 check_include_files(memory.h HAVE_MEMORY_H)
394 check_include_files(unistd.h HAVE_UNISTD_H)
395 check_include_files(direct.h HAVE_DIRECT_H)
396 check_include_files(pwd.h HAVE_PWD_H)
397 check_include_files(stdint.h HAVE_STDINT_H)
398 check_include_files(stdlib.h HAVE_STDLIB_H)
399 check_include_files(pthread.h HAVE_PTHREAD_H)
400 check_include_files(dirent.h HAVE_DIRENT_H)
401 check_include_files(inttypes.h HAVE_INTTYPES_H)
402 check_include_files(regex.h HAVE_REGEX_H)
403 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
404 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
405 check_include_files(sys/time.h HAVE_SYS_TIME_H)
406 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
407 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
408 check_include_files(io.h HAVE_IO_H)
409 check_include_files(sched.h HAVE_SCHED_H)
411 include(CheckFunctionExists)
412 check_function_exists(strcasecmp HAVE_STRCASECMP)
413 check_function_exists(strdup HAVE_STRDUP)
414 check_function_exists(vprintf HAVE_VPRINTF)
415 check_function_exists(memcmp HAVE_MEMCMP)
416 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
417 check_function_exists(memalign HAVE_MEMALIGN)
418 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
419 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
420 check_function_exists(isnan HAVE_ISNAN)
421 check_function_exists(_isnan HAVE__ISNAN)
422 check_function_exists(fsync HAVE_FSYNC)
423 check_function_exists(_fileno HAVE__FILENO)
424 check_function_exists(fileno HAVE_FILENO)
425 check_function_exists(_commit HAVE__COMMIT)
426 check_function_exists(sigaction HAVE_SIGACTION)
427 check_function_exists(sysconf HAVE_SYSCONF)
428 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
429 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
430 check_function_exists(rsqrt HAVE_RSQRT)
431 check_function_exists(rsqrtf HAVE_RSQRTF)
432 check_function_exists(sqrtf HAVE_SQRTF)
434 include(CheckLibraryExists)
435 check_library_exists(m sqrt "" HAVE_LIBM)
436 check_library_exists(m cbrt "" HAVE_CBRT)
439 include(CheckTypeSize)
441 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
442 check_type_size("int" SIZEOF_INT)
443 check_type_size("long int" SIZEOF_LONG_INT)
444 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
445 check_type_size("off_t" SIZEOF_OFF_T)
446 check_type_size("void *" SIZEOF_VOIDP)
448 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
450 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
451 set(GMX_64_BIT FALSE)
452 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
454 # Check for some basic types that we *need*, so set these to int if they are not present
455 check_type_size(uid_t uid_t)
462 check_type_size(gid_t gid_t)
469 check_type_size(size_t size_t)
476 check_type_size(off_t off_t)
483 include(TestBigEndian)
484 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
489 ########################################################################
490 # Find external packages #
491 ########################################################################
492 SET(SHARED_LIBS_DEFAULT ON)
494 if(GMX_PREFER_STATIC_LIBS)
495 # On Linux .a is the static library suffix, on Mac OS X .lib can also
496 # be used, so we'll add both to the preference list.
497 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
498 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
499 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
500 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
501 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
502 set(SHARED_LIBS_DEFAULT OFF)
507 IF( WIN32 AND NOT CYGWIN)
508 SET(SHARED_LIBS_DEFAULT OFF) #becuase shared libs on Windows is still new - turning it off by default
509 if (NOT BUILD_SHARED_LIBS)
510 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
511 if(NOT GMX_PREFER_STATIC_LIBS)
512 message(WARNING "Shared system libraries requested, and static Gromacs libraries requested.")
515 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" OFF)
516 if(GMX_PREFER_STATIC_LIBS)
517 #this combination segfaults (illigal passing of file handles)
518 message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
520 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
521 set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
523 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
525 IF (GMX_PREFER_STATIC_LIBS)
526 #Only setting Debug and Release flags. Others configurations are current not used.
527 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
528 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
529 if(CMAKE_CXX_COMPILER_LOADED)
530 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
531 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
534 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
535 if(BUILD_SHARED_LIBS) #not sure why incremental building with shared libs doesn't work
536 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
541 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI)" ${SHARED_LIBS_DEFAULT})
543 option(GMX_GSL "Add support for gsl" OFF)
548 include_directories(${GSL_INCLUDE_DIR})
554 option(GMX_X11 "Use X window system" OFF)
557 # X11 includes/libraries are only set in the ngmx subdirectory!
564 set(THREAD_MPI_LIB thread_mpi)
566 tmpi_get_source_list(THREAD_MPI_SRC)
567 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
570 tmpi_get_source_list(THREAD_MPI_SRC NOMPI)
571 endif(GMX_THREAD_MPI)
574 set(CUDA_BUILD_EMULATION OFF)
575 find_package(CUDA 3.1 REQUIRED)
576 add_definitions(-DGMX_OPENMM)
577 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
578 set(CUDA_VERBOSE_BUILD ON)
584 # now that we have detected the dependencies, do the second configure pass
589 find_library(ACCELERATE_FRAMEWORK Accelerate)
590 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
597 if(WIN32 AND NOT CYGWIN)
598 set(GMX_NATIVE_WINDOWS 1)
601 # only bother with finding git and using version.h if the source is a git repo
602 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
604 # We need at least git v1.5.3 be able to parse git's date output. If not
605 # found or the version is too small, we can't generate version information.
608 # Find out the git version
609 if(GIT_FOUND AND NOT GIT_VERSION)
610 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
611 OUTPUT_VARIABLE _exec_out
612 OUTPUT_STRIP_TRAILING_WHITESPACE)
613 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
614 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
615 mark_as_advanced(GIT_VERSION)
618 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
619 message("No compatible git version found, won't be able to generate proper development version information.")
620 set(USE_VERSION_H OFF)
624 set(USE_VERSION_H OFF)
627 ########################################################################
628 # Generate development version info for cache
629 ########################################################################
630 # set(GEN_VERSION_INFO_INTERNAL "ON")
631 # include(gmxGenerateVersionString)
633 ########################################################################
634 # Our own GROMACS tests
635 ########################################################################
637 add_definitions( -DHAVE_CONFIG_H )
638 include_directories(${CMAKE_BINARY_DIR}/src)
639 include_directories(${CMAKE_BINARY_DIR}/include)
640 include_directories(${CMAKE_SOURCE_DIR}/include)
642 include(gmxTestInlineASM)
643 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
645 include(gmxSetBuildInformation)
646 gmx_set_build_information()
647 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
648 # The timestep counter headers do not include config.h
649 add_definitions(-DHAVE_RDTSCP)
650 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
652 include(gmxTestFloatFormat)
653 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
654 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
655 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
657 include(gmxTestLargeFiles)
658 gmx_test_large_files(GMX_LARGEFILES)
660 include(gmxTestSignal)
661 gmx_test_sigusr1(HAVE_SIGUSR1)
663 include(gmxTestInline)
664 gmx_test_inline(INLINE_KEYWORD)
666 include(gmxTestRestrict)
667 gmx_test_restrict(RESTRICT_KEYWORD)
669 include(gmxTestPipes)
670 gmx_test_pipes(HAVE_PIPES)
672 include(gmxTestIsfinite)
673 gmx_test_isfinite(HAVE_ISFINITE)
674 gmx_test__isfinite(HAVE__ISFINITE)
675 gmx_test__finite(HAVE__FINITE)
678 gmx_test_xdr(GMX_SYSTEM_XDR)
679 if(NOT GMX_SYSTEM_XDR)
680 set(GMX_INTERNAL_XDR 1)
681 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
682 endif(NOT GMX_SYSTEM_XDR)
684 # include avx test source, used if the AVX flags are set below
685 include(gmxTestAVXMaskload)
687 # Process nonbonded accelerated kernels settings
688 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
689 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
691 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
693 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
694 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
695 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
696 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
698 if (CMAKE_CXX_COMPILER_LOADED)
699 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
700 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
701 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
702 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
705 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
707 # Only test the include after we have tried to add the correct flag for SSE2 support
708 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
710 if(NOT HAVE_EMMINTRIN_H)
711 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
712 endif(NOT HAVE_EMMINTRIN_H)
714 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
715 # The user should not be able to set this orthogonally to the acceleration
717 if (NOT ACCELERATION_QUIETLY)
718 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
721 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
723 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
724 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
725 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
726 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
727 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
728 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
729 # intrinsics when SSE2 support is enabled, so we try that instead first.
730 if (GMX_NATIVE_WINDOWS)
731 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
732 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
734 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
736 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
738 if (CMAKE_CXX_COMPILER_LOADED)
739 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
740 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
741 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
742 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
743 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
744 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
745 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
746 # intrinsics when SSE2 support is enabled, so we try that instead.
747 if (GMX_NATIVE_WINDOWS)
748 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
750 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
753 # This must come after we have added the -msse4.1 flag on some platforms.
754 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
756 if(NOT HAVE_SMMINTRIN_H)
757 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
758 endif(NOT HAVE_SMMINTRIN_H)
760 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
761 # The user should not be able to set this orthogonally to the acceleration
762 set(GMX_X86_SSE4_1 1)
764 if (NOT ACCELERATION_QUIETLY)
765 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
768 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
770 # Set the AVX compiler flag for both these choices!
772 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
773 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
774 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
775 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
776 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
777 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
778 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
780 if (CMAKE_CXX_COMPILER_LOADED)
781 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
782 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
783 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
784 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
785 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
786 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
787 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
790 # Set the FMA4 flags (MSVC doesn't require any)
791 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
792 if (${CMAKE_COMPILER_ID} MATCHES "Clang")
793 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.")
795 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
796 if (NOT GNU_FMA_CFLAG)
797 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
798 endif(NOT GNU_FMA_CFLAG)
799 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
800 # No big deal if we do not have xop, so no point yelling warnings about it.
801 if (CMAKE_CXX_COMPILER_LOADED)
802 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
803 if (NOT GNU_FMA_CXXFLAG)
804 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
805 endif (NOT GNU_FMA_CXXFLAG)
806 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
807 # No big deal if we do not have xop, so no point yelling warnings about it.
811 # Only test the header after we have tried to add the flag for AVX support
812 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
814 if(NOT HAVE_IMMINTRIN_H)
815 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
816 endif(NOT HAVE_IMMINTRIN_H)
818 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
819 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
820 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
821 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
823 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
827 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
828 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
829 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
831 # The user should not be able to set this orthogonally to the acceleration
832 set(GMX_X86_SSE4_1 1)
835 # But just enable one of the choices internally...
836 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
837 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
838 set(GMX_X86_AVX_128_FMA 1)
839 if (NOT ACCELERATION_QUIETLY)
840 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
843 # If we are not doing AVX_128, it must be AVX_256...
844 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
845 set(GMX_X86_AVX_256 1)
846 if (NOT ACCELERATION_QUIETLY)
847 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
851 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
852 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
853 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
855 elseif(${GMX_CPU_ACCELERATION} STREQUAL "BLUEGENE")
856 # GMX_CPU_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
857 if (NOT ACCELERATION_QUIETLY)
858 message(STATUS "Configuring for BlueGene")
861 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
862 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
863 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
864 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
865 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
866 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
867 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
868 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
869 # Access to /etc/passwd is not available on the back end of BlueGene,
870 # despite being detected by CMake. This can cause linker warnings
871 # about harmless things in src/gmxlib/string2.h.
873 # The automatic testing for endianness does not work for the BlueGene cross-compiler
874 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
875 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
876 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
877 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene")
878 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
879 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
881 # Process QM/MM Settings
882 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
883 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
884 set(GMX_QMMM_GAUSSIAN 1)
885 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
886 set(GMX_QMMM_MOPAC 1)
887 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
888 set(GMX_QMMM_GAMESS 1)
889 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
891 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
893 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
894 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
895 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
897 # Process FFT library settings - if not OpenMM build
898 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
901 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
908 if(GMX_BUILD_OWN_FFTW)
909 add_subdirectory(src/contrib/fftw)
911 find_package(FFTW COMPONENTS ${FFTW})
914 string(TOUPPER "${FFTW}" FFTW)
915 set(PKG_FFT "${${FFTW}_PKG}")
916 include_directories(${${FFTW}_INCLUDE_DIRS})
917 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
918 if(NOT ${FFTW}_FOUND)
919 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.")
924 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
925 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
928 if(NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND ${FFTW}_HAVE_AVX)
929 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
930 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
933 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
934 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
935 find_package(MKL REQUIRED)
936 include_directories(${MKL_INCLUDE_DIR})
937 set(FFT_LIBRARIES ${MKL_LIBRARIES})
938 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
943 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
944 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
945 # set(GMX_FFT_ACML 1)
946 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
947 MESSAGE(STATUS "Using internal FFT library - fftpack")
948 set(GMX_FFT_FFTPACK 1)
949 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
950 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
951 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
953 # enable threaded fftw3 if we've found it
954 if(FFTW3_THREADS OR FFTW3F_THREADS)
955 add_definitions(-DFFT5D_FFTW_THREADS)
958 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
959 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
960 # MKL has BLAS/LAPACK routines
961 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
962 if(GMX_EXTERNAL_BLAS)
964 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
966 set(BLAS_FIND_QUIETLY ON)
969 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
971 MESSAGE(STATUS "Using internal BLAS library")
972 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
975 endif(GMX_EXTERNAL_BLAS)
976 if(GMX_EXTERNAL_LAPACK)
978 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
979 else(GMX_LAPACK_USER)
980 set(LAPACK_FIND_QUIETLY ON)
983 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
985 MESSAGE(STATUS "Using internal LAPACK library")
986 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
988 endif(GMX_LAPACK_USER)
989 endif(GMX_EXTERNAL_LAPACK)
991 mark_as_advanced(GMX_EXTERNAL_LAPACK)
992 mark_as_advanced(GMX_EXTERNAL_BLAS)
994 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
997 if(CYGWIN OR NOT WIN32)
998 # Native Windows does not have, nor need dlopen
999 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1000 include(gmxTestdlopen)
1001 gmx_test_dlopen(HAVE_DLOPEN)
1004 # so, should we use plug-ins?
1005 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1008 "Found the ability to use plug-ins when building shared libaries, "
1009 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1012 if(NOT GMX_VMD_PLUGIN_PATH)
1015 set(GMX_USE_PLUGINS ON)
1016 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1017 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1021 endif(GMX_LOAD_PLUGINS)
1022 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1024 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1025 if(NOT CMAKE_CROSSCOMPILING)
1026 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1028 message(STATUS "Building the man pages is not available when "
1029 "cross-compiling the developer version from git")
1032 #make sure source package contains all man pages
1033 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1034 message(FATAL_ERROR "Man pages are missing from source package.")
1037 mark_as_advanced(GMX_BUILD_MANPAGES)
1039 # Math and thread libraries must often come after all others when linking...
1041 list(APPEND GMX_EXTRA_LIBRARIES m)
1045 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1046 "Path to swindirect.h")
1047 include_directories(${COREWRAP_INCLUDE_DIR})
1048 set_property(CACHE GMX_COOL_QUOTES VALUE OFF)
1051 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1052 # these are set after everything else
1053 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
1054 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_C_FLAGS}")
1055 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_CXX_FLAGS}")
1056 set(CMAKE_EXE_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
1057 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
1059 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
1060 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CFLAGS}")
1061 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
1062 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
1063 if(CMAKE_CXX_COMPILER_LOADED)
1064 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CXXFLAGS}")
1065 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
1066 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
1068 message("CMAKE_EXE_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1069 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1073 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1074 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1075 unset(OpenMP_C_FLAGS CACHE)
1076 unset(OpenMP_CXX_FLAGS CACHE)
1077 unset(OpenMP_LINKER_FLAGS CACHE)
1078 unset(OpenMP_SHARED_LINKER_FLAGS)
1080 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1082 ######################################
1083 # Output compiler and CFLAGS used
1084 ######################################
1085 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1086 if (CMAKE_CXX_COMPILER_LOADED)
1087 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1090 ########################################################################
1091 # Specify install locations and which subdirectories to process #
1092 ########################################################################
1093 if (GMX_USE_RELATIVE_INSTALL_PATH)
1094 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1095 mark_as_advanced(GMX_INSTALL_PREFIX)
1097 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1100 if ( NOT DEFINED GMXLIB )
1103 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1104 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1105 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1106 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1107 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1109 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1111 ##################################################################
1112 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1113 ##################################################################
1114 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1115 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1116 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1117 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1118 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1121 #COPYING file: Only necessary for binary distributions.
1122 #Simpler to always install.
1123 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1125 add_subdirectory(share)
1126 add_subdirectory(include)
1127 add_subdirectory(src)
1128 add_subdirectory(scripts)
1130 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1131 # Don't bother the user after the first configure pass.
1132 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1133 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1134 unset(CUDA_NOTFOUND_AUTO)
1135 unset(CUDA_NOTFOUND_MESSAGE)
1137 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1139 #######################
1141 #######################
1143 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1144 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1146 ###########################
1147 ADD_CUSTOM_TARGET(uninstall
1148 "${CMAKE_COMMAND}" -P
1149 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1150 ###########################
1152 ########################################################################
1154 ########################################################################
1157 mark_as_advanced(BUILD_TESTING)
1160 add_subdirectory(tests)