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")
45 mark_as_advanced(DART_ROOT)
47 # PROJECT_VERSION should have the following structure:
48 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
50 # The "-dev" suffix is important to keep because it makes possible to distinguish
51 # between a build from official release and a build from git release branch on a
52 # machine with no git.
54 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
55 set(PROJECT_VERSION "4.6-beta3-dev")
56 set(CUSTOM_VERSION_STRING ""
57 CACHE STRING "Custom version string (if empty, use hard-coded default)")
58 mark_as_advanced(CUSTOM_VERSION_STRING)
59 if (CUSTOM_VERSION_STRING)
60 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
61 endif (CUSTOM_VERSION_STRING)
63 # It is a bit irritating, but this has to be set separately for now!
64 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
65 SET(CPACK_PACKAGE_VERSION_MINOR "6")
66 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
68 # The numerical gromacs version. It is 40600 for 4.6.0.
69 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
71 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
72 if(CPACK_PACKAGE_VERSION_PATCH)
74 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
77 # The API version tracks the numerical Gromacs version (for now).
78 # It is potentially different from the Gromacs version in the future, if
79 # the programs/libraries diverge from the presumably more stable API.
80 # The #define GMX_API_VERSION in version.h is set to this value to
81 # provide backward compatibility of software written against the Gromacs API.
82 set(API_VERSION ${NUM_VERSION})
84 # Cmake modules/macros are in a subdirectory to keep this file cleaner
85 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
87 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
88 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
91 include(gmxBuildTypeReference)
93 if(NOT CMAKE_BUILD_TYPE)
94 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
95 endif(NOT CMAKE_BUILD_TYPE)
99 set(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.")
100 mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH)
102 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
103 set(CPACK_PACKAGE_VENDOR "gromacs.org")
104 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
105 if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
106 set(CPACK_SET_DESTDIR "ON")
108 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
109 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
110 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
111 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
112 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
113 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
114 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
115 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
117 #must come after all cpack settings!
120 ########################################################################
121 # Check and warn if cache generated on a different host is being reused
122 ########################################################################
124 execute_process(COMMAND hostname
125 OUTPUT_VARIABLE TMP_HOSTNAME
126 OUTPUT_STRIP_TRAILING_WHITESPACE)
127 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
129 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
130 is being reused! This could lead to inconsitencies; therefore, it is
131 recommended to regenerate the cache!")
133 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
134 "Hostname of the machine where the cache was generated.")
137 ########################################################################
138 # User input options - enable C++ - before any CXX flags are changed #
139 ########################################################################
141 # decide on GPU settings based on user-settings and GPU/CUDA detection
142 include(gmxManageGPU)
144 # TODO: move OpenMM to contrib
145 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (not fully supported)" OFF)
146 mark_as_advanced(GMX_OPENMM)
148 option(GMX_FORCE_CXX "Enable C++ compilation even if not necessary" OFF)
149 mark_as_advanced(GMX_FORCE_CXX)
151 option(GMX_NO_QUOTES "Disable Gromacs cool quotes" OFF)
153 if(GMX_GPU OR GMX_OPENMM OR GMX_FORCE_CXX)
156 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
158 ########################################################################
159 # Fix stupid flags on Windows
160 ########################################################################
161 SET(SHARED_LIBS_DEFAULT ON)
162 IF( WIN32 AND NOT CYGWIN)
163 if (NOT BUILD_SHARED_LIBS)
164 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
165 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
166 SET(SHARED_LIBS_DEFAULT OFF)
168 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
171 IF (GMX_PREFER_STATIC_LIBS)
172 #Only setting Debug and Release flags. Others configurations current not used.
173 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
174 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
175 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
176 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
177 if(CMAKE_CXX_COMPILER_LOADED)
178 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
179 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
180 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
181 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
185 #Workaround for cmake bug 13174. Replace deprecated options.
186 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
187 if(BUILD_SHARED_LIBS)
188 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
189 SET(CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS} CACHE STRING "" FORCE)
191 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
192 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
194 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" AND CMAKE_CXX_COMPILER_LOADED)
195 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
196 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
197 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
199 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
200 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
205 ########################################################################
206 # User input options #
207 ########################################################################
208 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
209 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
210 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
211 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
212 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
213 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
214 mark_as_advanced(GMX_POWERPC_INVSQRT)
215 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
216 mark_as_advanced(GMX_FAHCORE)
218 include(gmxDetectAcceleration)
219 if(NOT DEFINED GMX_CPU_ACCELERATION)
220 if(CMAKE_CROSSCOMPILING)
221 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
222 else(CMAKE_CROSSCOMPILING)
223 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
224 endif(CMAKE_CROSSCOMPILING)
225 endif(NOT DEFINED GMX_CPU_ACCELERATION)
227 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
228 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene")
230 set(GMX_FFT_LIBRARY "fftw3"
231 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
232 option(GMX_BUILD_OWN_FFTW "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack." OFF)
233 mark_as_advanced(GMX_BUILD_OWN_FFTW)
234 option(GMX_DISABLE_FFTW_MEASURE
235 "Do not optimize FFTW setups (not needed with SSE)" OFF)
236 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
237 set(GMX_QMMM_PROGRAM "none"
238 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
239 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
240 mark_as_advanced(GMX_BROKEN_CALLOC)
241 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
242 mark_as_advanced(GMX_MPI_IN_PLACE)
243 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
244 mark_as_advanced(GMX_LOAD_PLUGINS)
246 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
248 option(USE_VERSION_H "Generate development version string/information" ON)
249 mark_as_advanced(USE_VERSION_H)
251 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
254 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static archives (not available on non-*nix platforms and it will only work if static versions of external dependencies are available and found)!" OFF)
255 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
258 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
259 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
261 ######################################################################
263 # These need to be done early (before further tests).
264 #####################################################################
266 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
267 # are used with permission from CMake v2.8.9 so that GROMACS can detect
268 # invalid options with the Intel Compilers.
269 # These files should be removed from the source tree when a CMake version that
270 # includes the features in question becomes required for building GROMACS.
271 include(CheckCCompilerFlag)
272 if(CMAKE_CXX_COMPILER_LOADED)
273 include(CheckCXXCompilerFlag)
276 # OpenMP check must come before other CFLAGS!
280 # CMake on Windows doesn't support linker flags passed to target_link_libraries
281 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
282 if(NOT (WIN32 AND NOT CYGWIN))
283 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
284 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
285 set(OpenMP_SHARED_LINKER_FLAGS "")
287 # Only set a linker flag if the user didn't set them manually
288 if(NOT DEFINED OpenMP_LINKER_FLAGS)
289 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
291 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
292 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
298 "The compiler you are using does not support OpenMP parallelism. This might hurt your performance a lot, in particular with GPUs. Try using a more recent version, or a different compiler. For now, we are proceeding by turning off OpenMP.")
299 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
307 include(gmxGetCompilerInfo)
308 get_compiler_version()
310 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
311 # Detect here whether applying a workaround is needed and will apply it later
312 # on the affected files.
313 include(gmxGCC44O3BugWorkaround)
314 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
316 # clang 3.0 is buggy for some unknown reason detected during adding
317 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
318 # that is, we should replace these tests with a compiler feature test,
319 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
321 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
322 # the compiler version for us. So we need a manual check for clang 3.0.
323 include(gmxDetectClang30)
324 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
325 if(COMPILER_IS_CLANG_3_0)
326 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
329 if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
330 message(WARNING "All tested PGI compiler versions (up to 12.9.0) generate binaries which produce incorrect results, or even fail to compile Gromacs. Highly recommended to use a different compiler. If you choose to use PGI, make sure to run the regressiontests.")
333 ########################################################################
334 # Set up binary and library suffixing
335 ########################################################################
336 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
337 set(GMX_LIBS_SUFFIX ""
338 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
339 if (GMX_DEFAULT_SUFFIX)
340 set(GMX_BINARY_SUFFIX "")
341 set(GMX_LIBS_SUFFIX "")
343 set(GMX_BINARY_SUFFIX "_mpi")
344 set(GMX_LIBS_SUFFIX "_mpi")
347 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
348 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
351 set (GMX_BINARY_SUFFIX "-openmm")
352 set (GMX_LIBS_SUFFIX "_openmm")
354 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
355 if (NOT SUFFIX_QUIETLY)
356 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
357 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
358 endif (NOT SUFFIX_QUIETLY)
359 else(GMX_DEFAULT_SUFFIX)
360 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
361 if (NOT SUFFIX_QUIETLY)
362 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
363 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
364 endif (NOT SUFFIX_QUIETLY)
365 endif(GMX_DEFAULT_SUFFIX)
366 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
370 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
372 if(GMX_SOFTWARE_INVSQRT)
373 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
374 endif(GMX_SOFTWARE_INVSQRT)
375 if(GMX_POWERPC_INVSQRT)
376 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
377 endif(GMX_POWERPC_INVSQRT)
379 ########################################################################
380 #Process MPI settings
381 ########################################################################
382 include(gmxManageMPI)
384 #######################################################################
385 # Check for options incompatible with OpenMM build #
386 #######################################################################
388 # we'll use the built-in fft to avoid unnecessary dependencies
389 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
390 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
391 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
392 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
393 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
396 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
399 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
400 set(GMX_THREAD_MPI OFF CACHE BOOL
401 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
402 endif(GMX_THREAD_MPI)
404 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
405 set(GMX_OPENMP OFF CACHE BOOL
406 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
408 if(GMX_SOFTWARE_INVSQRT)
409 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
410 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
411 endif(GMX_SOFTWARE_INVSQRT)
412 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
413 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
414 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
415 set(GMX_CPU_ACCELERATION "None" CACHE STRING
416 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
419 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
422 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
424 # mark as advanced the unused variables
425 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
426 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
428 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
429 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
433 ########################################################################
434 # Basic system tests (standard libraries, headers, functions, types) #
435 ########################################################################
436 include(CheckIncludeFiles)
437 check_include_files(string.h HAVE_STRING_H)
438 check_include_files(math.h HAVE_MATH_H)
439 check_include_files(limits.h HAVE_LIMITS_H)
440 check_include_files(memory.h HAVE_MEMORY_H)
441 check_include_files(unistd.h HAVE_UNISTD_H)
442 check_include_files(direct.h HAVE_DIRECT_H)
443 check_include_files(pwd.h HAVE_PWD_H)
444 check_include_files(stdint.h HAVE_STDINT_H)
445 check_include_files(stdlib.h HAVE_STDLIB_H)
446 check_include_files(pthread.h HAVE_PTHREAD_H)
447 check_include_files(dirent.h HAVE_DIRENT_H)
448 check_include_files(inttypes.h HAVE_INTTYPES_H)
449 check_include_files(regex.h HAVE_REGEX_H)
450 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
451 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
452 check_include_files(sys/time.h HAVE_SYS_TIME_H)
453 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
454 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
455 check_include_files(io.h HAVE_IO_H)
456 check_include_files(sched.h HAVE_SCHED_H)
458 include(CheckFunctionExists)
459 check_function_exists(strcasecmp HAVE_STRCASECMP)
460 check_function_exists(strdup HAVE_STRDUP)
461 check_function_exists(vprintf HAVE_VPRINTF)
462 check_function_exists(memcmp HAVE_MEMCMP)
463 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
464 check_function_exists(memalign HAVE_MEMALIGN)
465 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
466 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
467 check_function_exists(isnan HAVE_ISNAN)
468 check_function_exists(_isnan HAVE__ISNAN)
469 check_function_exists(fsync HAVE_FSYNC)
470 check_function_exists(_fileno HAVE__FILENO)
471 check_function_exists(fileno HAVE_FILENO)
472 check_function_exists(_commit HAVE__COMMIT)
473 check_function_exists(sigaction HAVE_SIGACTION)
474 check_function_exists(sysconf HAVE_SYSCONF)
475 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
476 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
477 check_function_exists(rsqrt HAVE_RSQRT)
478 check_function_exists(rsqrtf HAVE_RSQRTF)
479 check_function_exists(sqrtf HAVE_SQRTF)
481 include(CheckLibraryExists)
482 check_library_exists(m sqrt "" HAVE_LIBM)
483 check_library_exists(m cbrt "" HAVE_CBRT)
486 include(CheckTypeSize)
488 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
489 check_type_size("int" SIZEOF_INT)
490 check_type_size("long int" SIZEOF_LONG_INT)
491 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
492 check_type_size("off_t" SIZEOF_OFF_T)
493 check_type_size("void *" SIZEOF_VOIDP)
495 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
497 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
498 set(GMX_64_BIT FALSE)
499 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
501 # Check for some basic types that we *need*, so set these to int if they are not present
502 check_type_size(uid_t uid_t)
509 check_type_size(gid_t gid_t)
516 check_type_size(size_t size_t)
523 check_type_size(off_t off_t)
530 include(TestBigEndian)
531 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
536 ########################################################################
537 # Find external packages #
538 ########################################################################
540 if(GMX_PREFER_STATIC_LIBS)
541 # On Linux .a is the static library suffix, on Mac OS X .lib can also
542 # be used, so we'll add both to the preference list.
543 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
544 if(SHARED_LIBS_DEFAULT)
545 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
546 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
547 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
548 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
549 set(SHARED_LIBS_DEFAULT OFF)
554 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
556 option(GMX_GSL "Add support for gsl" OFF)
561 include_directories(${GSL_INCLUDE_DIR})
567 option(GMX_X11 "Use X window system" OFF)
570 # X11 includes/libraries are only set in the ngmx subdirectory!
577 set(THREAD_MPI_LIB thread_mpi)
579 tmpi_get_source_list(THREAD_MPI_SRC)
580 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
583 tmpi_get_source_list(THREAD_MPI_SRC NOMPI)
584 endif(GMX_THREAD_MPI)
587 set(CUDA_BUILD_EMULATION OFF)
588 find_package(CUDA 3.1 REQUIRED)
589 add_definitions(-DGMX_OPENMM)
590 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
591 set(CUDA_VERBOSE_BUILD ON)
597 # now that we have detected the dependencies, do the second configure pass
602 find_library(ACCELERATE_FRAMEWORK Accelerate)
603 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
610 if(WIN32 AND NOT CYGWIN)
611 set(GMX_NATIVE_WINDOWS 1)
614 # only bother with finding git and using version.h if the source is a git repo
615 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
617 # We need at least git v1.5.3 be able to parse git's date output. If not
618 # found or the version is too small, we can't generate version information.
621 # Find out the git version
622 if(GIT_FOUND AND NOT GIT_VERSION)
623 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
624 OUTPUT_VARIABLE _exec_out
625 OUTPUT_STRIP_TRAILING_WHITESPACE)
626 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
627 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
628 mark_as_advanced(GIT_VERSION)
631 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
632 message("No compatible git version found, won't be able to generate proper development version information.")
633 set(USE_VERSION_H OFF)
637 set(USE_VERSION_H OFF)
640 ########################################################################
641 # Generate development version info for cache
642 ########################################################################
643 # set(GEN_VERSION_INFO_INTERNAL "ON")
644 # include(gmxGenerateVersionString)
646 ########################################################################
647 # Our own GROMACS tests
648 ########################################################################
650 add_definitions( -DHAVE_CONFIG_H )
651 include_directories(${CMAKE_BINARY_DIR}/src)
652 include_directories(${CMAKE_BINARY_DIR}/include)
653 include_directories(${CMAKE_SOURCE_DIR}/include)
655 include(gmxTestInlineASM)
656 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
658 include(gmxSetBuildInformation)
659 gmx_set_build_information()
660 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
661 # The timestep counter headers do not include config.h
662 add_definitions(-DHAVE_RDTSCP)
663 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
665 include(gmxTestFloatFormat)
666 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
667 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
668 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
670 include(gmxTestLargeFiles)
671 gmx_test_large_files(GMX_LARGEFILES)
673 include(gmxTestSignal)
674 gmx_test_sigusr1(HAVE_SIGUSR1)
676 include(gmxTestInline)
677 gmx_test_inline(INLINE_KEYWORD)
679 include(gmxTestRestrict)
680 gmx_test_restrict(RESTRICT_KEYWORD)
682 include(gmxTestPipes)
683 gmx_test_pipes(HAVE_PIPES)
685 include(gmxTestIsfinite)
686 gmx_test_isfinite(HAVE_ISFINITE)
687 gmx_test__isfinite(HAVE__ISFINITE)
688 gmx_test__finite(HAVE__FINITE)
691 gmx_test_xdr(GMX_SYSTEM_XDR)
692 if(NOT GMX_SYSTEM_XDR)
693 set(GMX_INTERNAL_XDR 1)
694 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
695 endif(NOT GMX_SYSTEM_XDR)
697 # Process nonbonded accelerated kernels settings
698 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
699 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
701 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
703 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
704 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
705 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
706 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
708 if (CMAKE_CXX_COMPILER_LOADED)
709 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
710 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
711 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
712 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
715 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
717 # Only test the include after we have tried to add the correct flag for SSE2 support
718 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
720 if(NOT HAVE_EMMINTRIN_H)
721 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
722 endif(NOT HAVE_EMMINTRIN_H)
724 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
725 # The user should not be able to set this orthogonally to the acceleration
727 if (NOT ACCELERATION_QUIETLY)
728 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
731 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
733 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
734 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
735 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
736 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
737 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
738 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
739 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
740 # intrinsics when SSE2 support is enabled, so we try that instead.
741 if (GMX_NATIVE_WINDOWS)
742 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
744 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
746 if (CMAKE_CXX_COMPILER_LOADED)
747 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
748 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
749 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
750 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
751 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
752 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
753 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
754 # intrinsics when SSE2 support is enabled, so we try that instead.
755 if (GMX_NATIVE_WINDOWS)
756 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
758 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
761 # This must come after we have added the -msse4.1 flag on some platforms.
762 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
764 if(NOT HAVE_SMMINTRIN_H)
765 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
766 endif(NOT HAVE_SMMINTRIN_H)
768 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
769 # The user should not be able to set this orthogonally to the acceleration
770 set(GMX_X86_SSE4_1 1)
772 if (NOT ACCELERATION_QUIETLY)
773 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
776 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
778 # Set the AVX compiler flag for both these choices!
780 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
781 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
782 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
783 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
784 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
785 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
786 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
788 if (CMAKE_CXX_COMPILER_LOADED)
789 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
790 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
791 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
792 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
793 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
794 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
795 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
798 # Set the FMA4 flags (MSVC doesn't require any)
799 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
800 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" GROMACS_C_FLAGS)
801 if (NOT GNU_FMA_CFLAG)
802 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
803 endif(NOT GNU_FMA_CFLAG)
804 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" GROMACS_C_FLAGS)
805 # No big deal if we do not have xop, so no point yelling warnings about it.
806 if (CMAKE_CXX_COMPILER_LOADED)
807 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" GROMACS_CXX_FLAGS)
808 if (NOT GNU_FMA_CXXFLAG)
809 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
810 endif (NOT GNU_FMA_CXXFLAG)
811 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" GROMACS_CXX_FLAGS)
812 # No big deal if we do not have xop, so no point yelling warnings about it.
816 # Only test the header after we have tried to add the flag for AVX support
817 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
819 if(NOT HAVE_IMMINTRIN_H)
820 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
821 endif(NOT HAVE_IMMINTRIN_H)
823 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
824 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
825 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
826 COMPILE_DEFINITIONS "${GROMACS_C_FLAGS}")
828 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
832 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
833 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
834 check_include_file(intrin.h HAVE_INTRIN_H ${GROMACS_C_FLAGS})
836 # The user should not be able to set this orthogonally to the acceleration
837 set(GMX_X86_SSE4_1 1)
840 # But just enable one of the choices internally...
841 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
842 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
843 set(GMX_X86_AVX_128_FMA 1)
844 if (NOT ACCELERATION_QUIETLY)
845 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
848 # If we are not doing AVX_128, it must be AVX_256...
849 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
850 set(GMX_X86_AVX_256 1)
851 if (NOT ACCELERATION_QUIETLY)
852 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
856 elseif(${GMX_CPU_ACCELERATION} STREQUAL "BLUEGENE")
857 # GMX_CPU_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
858 if (NOT ACCELERATION_QUIETLY)
859 message(STATUS "Configuring for BlueGene")
862 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
863 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
864 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
865 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
866 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
867 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
868 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
869 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
870 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
871 # Access to /etc/passwd is not available on the back end of BlueGene,
872 # despite being detected by CMake. This can cause linker warnings
873 # about harmless things in src/gmxlib/string2.h.
875 # The automatic testing for endianness does not work for the BlueGene cross-compiler
876 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
877 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
878 elseif(${GMX_CPU_ACCELERATION} STREQUAL "POWER6")
880 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
881 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
882 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
883 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene")
884 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
885 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
887 # Process QM/MM Settings
888 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
889 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
890 set(GMX_QMMM_GAUSSIAN 1)
891 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
892 set(GMX_QMMM_MOPAC 1)
893 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
894 set(GMX_QMMM_GAMESS 1)
895 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
897 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
899 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
900 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
901 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
903 # Process FFT library settings - if not OpenMM build
904 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
907 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
914 if(GMX_BUILD_OWN_FFTW)
915 add_subdirectory(src/contrib/fftw)
917 find_package(FFTW COMPONENTS ${FFTW})
920 string(TOUPPER "${FFTW}" FFTW)
921 set(PKG_FFT "${${FFTW}_PKG}")
922 include_directories(${${FFTW}_INCLUDE_DIRS})
923 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
924 if(NOT ${FFTW}_FOUND)
925 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.")
930 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
931 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
934 if(NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND ${FFTW}_HAVE_AVX)
935 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
936 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
939 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
940 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
941 find_package(MKL REQUIRED)
942 include_directories(${MKL_INCLUDE_DIR})
943 set(FFT_LIBRARIES ${MKL_LIBRARIES})
944 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
949 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
950 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
951 # set(GMX_FFT_ACML 1)
952 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
953 MESSAGE(STATUS "Using internal FFT library - fftpack")
954 set(GMX_FFT_FFTPACK 1)
955 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
956 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
957 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
959 # enable threaded fftw3 if we've found it
960 if(FFTW3_THREADS OR FFTW3F_THREADS)
961 add_definitions(-DFFT5D_FFTW_THREADS)
964 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
965 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
966 # MKL has BLAS/LAPACK routines
967 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
968 if(GMX_EXTERNAL_BLAS)
970 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
972 set(BLAS_FIND_QUIETLY ON)
975 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
977 MESSAGE(STATUS "Using internal BLAS library")
978 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
981 endif(GMX_EXTERNAL_BLAS)
982 if(GMX_EXTERNAL_LAPACK)
984 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
985 else(GMX_LAPACK_USER)
986 set(LAPACK_FIND_QUIETLY ON)
989 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
991 MESSAGE(STATUS "Using internal LAPACK library")
992 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
994 endif(GMX_LAPACK_USER)
995 endif(GMX_EXTERNAL_LAPACK)
997 mark_as_advanced(GMX_EXTERNAL_LAPACK)
998 mark_as_advanced(GMX_EXTERNAL_BLAS)
1000 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1002 if(GMX_LOAD_PLUGINS)
1003 if(CYGWIN OR NOT WIN32)
1004 # Native Windows does not have, nor need dlopen
1005 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1006 include(gmxTestdlopen)
1007 gmx_test_dlopen(HAVE_DLOPEN)
1010 # so, should we use plug-ins?
1011 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1014 "Found the ability to use plug-ins when building shared libaries, "
1015 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1018 if(NOT GMX_VMD_PLUGIN_PATH)
1021 set(GMX_USE_PLUGINS ON)
1022 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1023 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1027 endif(GMX_LOAD_PLUGINS)
1028 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1030 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1031 if(NOT CMAKE_CROSSCOMPILING)
1032 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1034 message(STATUS "Building the man pages is not available when "
1035 "cross-compiling the developer version from git")
1038 #make sure source package contains all man pages
1039 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1040 message(FATAL_ERROR "Man pages are missing from source package.")
1043 mark_as_advanced(GMX_BUILD_MANPAGES)
1045 # Math and thread libraries must often come after all others when linking...
1047 list(APPEND GMX_EXTRA_LIBRARIES m)
1051 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1052 "Path to swindirect.h")
1053 include_directories(${COREWRAP_INCLUDE_DIR})
1056 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1057 # these are set after everything else
1058 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1059 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1061 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1062 "Flags used by the compiler during all build types" FORCE)
1063 if (CMAKE_CXX_COMPILER_LOADED)
1064 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1065 "Flags used by the compiler during all build types" FORCE)
1067 set(CMAKE_EXE_LINKER_FLAGS
1068 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1069 CACHE STRING "Linker flags for creating executables" FORCE)
1070 set(CMAKE_SHARED_LINKER_FLAGS
1071 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1072 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1073 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1076 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1077 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1078 unset(OpenMP_C_FLAGS CACHE)
1079 unset(OpenMP_CXX_FLAGS CACHE)
1080 unset(OpenMP_LINKER_FLAGS CACHE)
1081 unset(OpenMP_SHARED_LINKER_FLAGS)
1084 ######################################
1085 # Output compiler and CFLAGS used
1086 ######################################
1087 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1088 if (CMAKE_CXX_COMPILER_LOADED)
1089 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1092 ########################################################################
1093 # Specify install locations and which subdirectories to process #
1094 ########################################################################
1095 if (GMX_USE_RELATIVE_INSTALL_PATH)
1096 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1097 mark_as_advanced(GMX_INSTALL_PREFIX)
1099 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1102 if ( NOT DEFINED GMXLIB )
1105 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1106 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1107 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1108 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1109 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1111 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1113 ##################################################################
1114 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1115 ##################################################################
1116 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1117 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1118 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1119 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1120 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1123 #COPYING file: Only necessary for binary distributions.
1124 #Simpler to always install.
1125 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1127 add_subdirectory(share)
1128 add_subdirectory(include)
1129 add_subdirectory(src)
1130 add_subdirectory(scripts)
1132 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1133 # Don't bother the user after the first configure pass.
1134 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1135 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1136 unset(CUDA_NOTFOUND_AUTO)
1137 unset(CUDA_NOTFOUND_MESSAGE)
1139 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1141 #######################
1143 #######################
1145 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1146 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1148 ###########################
1149 ADD_CUSTOM_TARGET(uninstall
1150 "${CMAKE_COMMAND}" -P
1151 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1152 ###########################
1154 ########################################################################
1156 ########################################################################
1159 mark_as_advanced(BUILD_TESTING)
1162 add_subdirectory(tests)