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 "${TMP_HOSTNAME}" CACHE INTERNAL
135 "Hostname of the machine where the cache was generated.")
138 ########################################################################
139 # User input options - enable C++ - before any CXX flags are changed #
140 ########################################################################
142 # decide on GPU settings based on user-settings and GPU/CUDA detection
143 include(gmxManageGPU)
145 # TODO: move OpenMM to contrib
146 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (not fully supported)" OFF)
147 mark_as_advanced(GMX_OPENMM)
149 option(GMX_FORCE_CXX "Enable C++ compilation even if not necessary" OFF)
150 mark_as_advanced(GMX_FORCE_CXX)
152 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
153 mark_as_advanced(GMX_COOL_QUOTES)
155 if(GMX_GPU OR GMX_OPENMM OR GMX_FORCE_CXX)
158 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
160 ########################################################################
161 # Fix stupid flags on Windows
162 ########################################################################
163 SET(SHARED_LIBS_DEFAULT ON)
164 IF( WIN32 AND NOT CYGWIN)
165 if (NOT BUILD_SHARED_LIBS)
166 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
167 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
168 SET(SHARED_LIBS_DEFAULT OFF)
170 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
171 set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
174 IF (GMX_PREFER_STATIC_LIBS)
175 #Only setting Debug and Release flags. Others configurations current not used.
176 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
177 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
178 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
179 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
180 if(CMAKE_CXX_COMPILER_LOADED)
181 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
182 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
183 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
184 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
188 #Workaround for cmake bug 13174. Replace deprecated options.
189 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
190 if(BUILD_SHARED_LIBS)
191 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
192 SET(CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS} CACHE STRING "" FORCE)
194 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
195 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
197 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" AND CMAKE_CXX_COMPILER_LOADED)
198 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
199 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
200 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
202 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
203 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
208 ########################################################################
209 # User input options #
210 ########################################################################
211 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
212 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
213 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
214 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
215 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
216 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
217 mark_as_advanced(GMX_FAHCORE)
219 include(gmxDetectAcceleration)
220 if(NOT DEFINED GMX_CPU_ACCELERATION)
221 if(CMAKE_CROSSCOMPILING)
222 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
223 else(CMAKE_CROSSCOMPILING)
224 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
225 endif(CMAKE_CROSSCOMPILING)
226 endif(NOT DEFINED GMX_CPU_ACCELERATION)
228 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
229 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene")
231 set(GMX_FFT_LIBRARY "fftw3"
232 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
233 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)
234 mark_as_advanced(GMX_BUILD_OWN_FFTW)
235 option(GMX_DISABLE_FFTW_MEASURE
236 "Do not optimize FFTW setups (not needed with SSE)" OFF)
237 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
238 set(GMX_QMMM_PROGRAM "none"
239 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
240 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
241 mark_as_advanced(GMX_BROKEN_CALLOC)
242 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
243 mark_as_advanced(GMX_MPI_IN_PLACE)
244 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
245 mark_as_advanced(GMX_LOAD_PLUGINS)
247 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
249 option(USE_VERSION_H "Generate development version string/information" ON)
250 mark_as_advanced(USE_VERSION_H)
252 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)
255 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)
256 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
259 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
260 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
262 ######################################################################
264 # These need to be done early (before further tests).
265 #####################################################################
267 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
268 # are used with permission from CMake v2.8.9 so that GROMACS can detect
269 # invalid options with the Intel Compilers.
270 # These files should be removed from the source tree when a CMake version that
271 # includes the features in question becomes required for building GROMACS.
272 include(CheckCCompilerFlag)
273 if(CMAKE_CXX_COMPILER_LOADED)
274 include(CheckCXXCompilerFlag)
277 # OpenMP check must come before other CFLAGS!
281 # CMake on Windows doesn't support linker flags passed to target_link_libraries
282 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
283 if(NOT (WIN32 AND NOT CYGWIN))
284 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
285 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
286 set(OpenMP_SHARED_LINKER_FLAGS "")
288 # Only set a linker flag if the user didn't set them manually
289 if(NOT DEFINED OpenMP_LINKER_FLAGS)
290 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
292 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
293 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
299 "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.")
300 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
308 include(gmxGetCompilerInfo)
309 get_compiler_version()
311 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
312 # Detect here whether applying a workaround is needed and will apply it later
313 # on the affected files.
314 include(gmxGCC44O3BugWorkaround)
315 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
317 # clang 3.0 is buggy for some unknown reason detected during adding
318 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
319 # that is, we should replace these tests with a compiler feature test,
320 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
322 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
323 # the compiler version for us. So we need a manual check for clang 3.0.
324 include(gmxDetectClang30)
325 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
326 if(COMPILER_IS_CLANG_3_0)
327 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
330 if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
331 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.")
334 ########################################################################
335 # Set up binary and library suffixing
336 ########################################################################
337 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
338 set(GMX_LIBS_SUFFIX ""
339 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
340 if (GMX_DEFAULT_SUFFIX)
341 set(GMX_BINARY_SUFFIX "")
342 set(GMX_LIBS_SUFFIX "")
344 set(GMX_BINARY_SUFFIX "_mpi")
345 set(GMX_LIBS_SUFFIX "_mpi")
348 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
349 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
352 set (GMX_BINARY_SUFFIX "-openmm")
353 set (GMX_LIBS_SUFFIX "_openmm")
355 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
356 if (NOT SUFFIX_QUIETLY)
357 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
358 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
359 endif (NOT SUFFIX_QUIETLY)
360 else(GMX_DEFAULT_SUFFIX)
361 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
362 if (NOT SUFFIX_QUIETLY)
363 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
364 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
365 endif (NOT SUFFIX_QUIETLY)
366 endif(GMX_DEFAULT_SUFFIX)
367 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
371 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
373 if(GMX_SOFTWARE_INVSQRT)
374 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
375 endif(GMX_SOFTWARE_INVSQRT)
377 ########################################################################
378 #Process MPI settings
379 ########################################################################
380 include(gmxManageMPI)
382 #######################################################################
383 # Check for options incompatible with OpenMM build #
384 #######################################################################
386 # we'll use the built-in fft to avoid unnecessary dependencies
387 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
388 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
389 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
390 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
391 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
394 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
397 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
398 set(GMX_THREAD_MPI OFF CACHE BOOL
399 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
400 endif(GMX_THREAD_MPI)
402 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
403 set(GMX_OPENMP OFF CACHE BOOL
404 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
406 if(GMX_SOFTWARE_INVSQRT)
407 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
408 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
409 endif(GMX_SOFTWARE_INVSQRT)
410 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
411 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
412 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
413 set(GMX_CPU_ACCELERATION "None" CACHE STRING
414 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
417 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
420 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
422 # mark as advanced the unused variables
423 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
424 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
426 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
427 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
431 ########################################################################
432 # Basic system tests (standard libraries, headers, functions, types) #
433 ########################################################################
434 include(CheckIncludeFiles)
435 check_include_files(string.h HAVE_STRING_H)
436 check_include_files(math.h HAVE_MATH_H)
437 check_include_files(limits.h HAVE_LIMITS_H)
438 check_include_files(memory.h HAVE_MEMORY_H)
439 check_include_files(unistd.h HAVE_UNISTD_H)
440 check_include_files(direct.h HAVE_DIRECT_H)
441 check_include_files(pwd.h HAVE_PWD_H)
442 check_include_files(stdint.h HAVE_STDINT_H)
443 check_include_files(stdlib.h HAVE_STDLIB_H)
444 check_include_files(pthread.h HAVE_PTHREAD_H)
445 check_include_files(dirent.h HAVE_DIRENT_H)
446 check_include_files(inttypes.h HAVE_INTTYPES_H)
447 check_include_files(regex.h HAVE_REGEX_H)
448 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
449 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
450 check_include_files(sys/time.h HAVE_SYS_TIME_H)
451 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
452 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
453 check_include_files(io.h HAVE_IO_H)
454 check_include_files(sched.h HAVE_SCHED_H)
456 include(CheckFunctionExists)
457 check_function_exists(strcasecmp HAVE_STRCASECMP)
458 check_function_exists(strdup HAVE_STRDUP)
459 check_function_exists(vprintf HAVE_VPRINTF)
460 check_function_exists(memcmp HAVE_MEMCMP)
461 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
462 check_function_exists(memalign HAVE_MEMALIGN)
463 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
464 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
465 check_function_exists(isnan HAVE_ISNAN)
466 check_function_exists(_isnan HAVE__ISNAN)
467 check_function_exists(fsync HAVE_FSYNC)
468 check_function_exists(_fileno HAVE__FILENO)
469 check_function_exists(fileno HAVE_FILENO)
470 check_function_exists(_commit HAVE__COMMIT)
471 check_function_exists(sigaction HAVE_SIGACTION)
472 check_function_exists(sysconf HAVE_SYSCONF)
473 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
474 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
475 check_function_exists(rsqrt HAVE_RSQRT)
476 check_function_exists(rsqrtf HAVE_RSQRTF)
477 check_function_exists(sqrtf HAVE_SQRTF)
479 include(CheckLibraryExists)
480 check_library_exists(m sqrt "" HAVE_LIBM)
481 check_library_exists(m cbrt "" HAVE_CBRT)
484 include(CheckTypeSize)
486 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
487 check_type_size("int" SIZEOF_INT)
488 check_type_size("long int" SIZEOF_LONG_INT)
489 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
490 check_type_size("off_t" SIZEOF_OFF_T)
491 check_type_size("void *" SIZEOF_VOIDP)
493 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
495 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
496 set(GMX_64_BIT FALSE)
497 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
499 # Check for some basic types that we *need*, so set these to int if they are not present
500 check_type_size(uid_t uid_t)
507 check_type_size(gid_t gid_t)
514 check_type_size(size_t size_t)
521 check_type_size(off_t off_t)
528 include(TestBigEndian)
529 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
534 ########################################################################
535 # Find external packages #
536 ########################################################################
538 if(GMX_PREFER_STATIC_LIBS)
539 # On Linux .a is the static library suffix, on Mac OS X .lib can also
540 # be used, so we'll add both to the preference list.
541 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
542 if(SHARED_LIBS_DEFAULT)
543 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
544 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
545 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
546 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
547 set(SHARED_LIBS_DEFAULT OFF)
552 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
554 option(GMX_GSL "Add support for gsl" OFF)
559 include_directories(${GSL_INCLUDE_DIR})
565 option(GMX_X11 "Use X window system" OFF)
568 # X11 includes/libraries are only set in the ngmx subdirectory!
575 set(THREAD_MPI_LIB thread_mpi)
577 tmpi_get_source_list(THREAD_MPI_SRC)
578 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
581 tmpi_get_source_list(THREAD_MPI_SRC NOMPI)
582 endif(GMX_THREAD_MPI)
585 set(CUDA_BUILD_EMULATION OFF)
586 find_package(CUDA 3.1 REQUIRED)
587 add_definitions(-DGMX_OPENMM)
588 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
589 set(CUDA_VERBOSE_BUILD ON)
595 # now that we have detected the dependencies, do the second configure pass
600 find_library(ACCELERATE_FRAMEWORK Accelerate)
601 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
608 if(WIN32 AND NOT CYGWIN)
609 set(GMX_NATIVE_WINDOWS 1)
612 # only bother with finding git and using version.h if the source is a git repo
613 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
615 # We need at least git v1.5.3 be able to parse git's date output. If not
616 # found or the version is too small, we can't generate version information.
619 # Find out the git version
620 if(GIT_FOUND AND NOT GIT_VERSION)
621 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
622 OUTPUT_VARIABLE _exec_out
623 OUTPUT_STRIP_TRAILING_WHITESPACE)
624 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
625 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
626 mark_as_advanced(GIT_VERSION)
629 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
630 message("No compatible git version found, won't be able to generate proper development version information.")
631 set(USE_VERSION_H OFF)
635 set(USE_VERSION_H OFF)
638 ########################################################################
639 # Generate development version info for cache
640 ########################################################################
641 # set(GEN_VERSION_INFO_INTERNAL "ON")
642 # include(gmxGenerateVersionString)
644 ########################################################################
645 # Our own GROMACS tests
646 ########################################################################
648 add_definitions( -DHAVE_CONFIG_H )
649 include_directories(${CMAKE_BINARY_DIR}/src)
650 include_directories(${CMAKE_BINARY_DIR}/include)
651 include_directories(${CMAKE_SOURCE_DIR}/include)
653 include(gmxTestInlineASM)
654 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
656 include(gmxSetBuildInformation)
657 gmx_set_build_information()
658 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
659 # The timestep counter headers do not include config.h
660 add_definitions(-DHAVE_RDTSCP)
661 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
663 include(gmxTestFloatFormat)
664 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
665 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
666 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
668 include(gmxTestLargeFiles)
669 gmx_test_large_files(GMX_LARGEFILES)
671 include(gmxTestSignal)
672 gmx_test_sigusr1(HAVE_SIGUSR1)
674 include(gmxTestInline)
675 gmx_test_inline(INLINE_KEYWORD)
677 include(gmxTestRestrict)
678 gmx_test_restrict(RESTRICT_KEYWORD)
680 include(gmxTestPipes)
681 gmx_test_pipes(HAVE_PIPES)
683 include(gmxTestIsfinite)
684 gmx_test_isfinite(HAVE_ISFINITE)
685 gmx_test__isfinite(HAVE__ISFINITE)
686 gmx_test__finite(HAVE__FINITE)
689 gmx_test_xdr(GMX_SYSTEM_XDR)
690 if(NOT GMX_SYSTEM_XDR)
691 set(GMX_INTERNAL_XDR 1)
692 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
693 endif(NOT GMX_SYSTEM_XDR)
695 # include avx test source, used if the AVX flags are set below
696 include(gmxTestAVXMaskload)
698 # Process nonbonded accelerated kernels settings
699 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
700 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
702 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
704 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
705 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
706 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
707 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
709 if (CMAKE_CXX_COMPILER_LOADED)
710 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
711 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
712 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
713 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
716 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
718 # Only test the include after we have tried to add the correct flag for SSE2 support
719 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
721 if(NOT HAVE_EMMINTRIN_H)
722 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
723 endif(NOT HAVE_EMMINTRIN_H)
725 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
726 # The user should not be able to set this orthogonally to the acceleration
728 if (NOT ACCELERATION_QUIETLY)
729 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
732 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
734 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
735 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
736 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
737 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
738 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
739 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
740 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
741 # intrinsics when SSE2 support is enabled, so we try that instead.
742 if (GMX_NATIVE_WINDOWS)
743 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
745 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
747 if (CMAKE_CXX_COMPILER_LOADED)
748 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
749 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
750 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
751 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
752 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
753 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
754 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
755 # intrinsics when SSE2 support is enabled, so we try that instead.
756 if (GMX_NATIVE_WINDOWS)
757 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
759 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
762 # This must come after we have added the -msse4.1 flag on some platforms.
763 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
765 if(NOT HAVE_SMMINTRIN_H)
766 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
767 endif(NOT HAVE_SMMINTRIN_H)
769 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
770 # The user should not be able to set this orthogonally to the acceleration
771 set(GMX_X86_SSE4_1 1)
773 if (NOT ACCELERATION_QUIETLY)
774 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
777 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
779 # Set the AVX compiler flag for both these choices!
781 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
782 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
783 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
784 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
785 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
786 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
787 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
789 if (CMAKE_CXX_COMPILER_LOADED)
790 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
791 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
792 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
793 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
794 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
795 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
796 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
799 # Set the FMA4 flags (MSVC doesn't require any)
800 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
801 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
802 if (NOT GNU_FMA_CFLAG)
803 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
804 endif(NOT GNU_FMA_CFLAG)
805 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
806 # No big deal if we do not have xop, so no point yelling warnings about it.
807 if (CMAKE_CXX_COMPILER_LOADED)
808 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
809 if (NOT GNU_FMA_CXXFLAG)
810 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
811 endif (NOT GNU_FMA_CXXFLAG)
812 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
813 # No big deal if we do not have xop, so no point yelling warnings about it.
817 # Only test the header after we have tried to add the flag for AVX support
818 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
820 if(NOT HAVE_IMMINTRIN_H)
821 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
822 endif(NOT HAVE_IMMINTRIN_H)
824 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
825 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
826 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
827 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
829 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
833 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
834 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
835 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
837 # The user should not be able to set this orthogonally to the acceleration
838 set(GMX_X86_SSE4_1 1)
841 # But just enable one of the choices internally...
842 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
843 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
844 set(GMX_X86_AVX_128_FMA 1)
845 if (NOT ACCELERATION_QUIETLY)
846 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
849 # If we are not doing AVX_128, it must be AVX_256...
850 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
851 set(GMX_X86_AVX_256 1)
852 if (NOT ACCELERATION_QUIETLY)
853 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
857 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
858 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
859 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
861 elseif(${GMX_CPU_ACCELERATION} STREQUAL "BLUEGENE")
862 # GMX_CPU_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
863 if (NOT ACCELERATION_QUIETLY)
864 message(STATUS "Configuring for BlueGene")
867 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
868 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
869 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
870 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
871 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
872 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
873 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
874 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
875 # Access to /etc/passwd is not available on the back end of BlueGene,
876 # despite being detected by CMake. This can cause linker warnings
877 # about harmless things in src/gmxlib/string2.h.
879 # The automatic testing for endianness does not work for the BlueGene cross-compiler
880 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
881 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" 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})
1054 set_property(CACHE GMX_COOL_QUOTES VALUE OFF)
1057 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1058 # these are set after everything else
1059 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1060 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1062 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1063 "Flags used by the compiler during all build types" FORCE)
1064 if (CMAKE_CXX_COMPILER_LOADED)
1065 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1066 "Flags used by the compiler during all build types" FORCE)
1068 set(CMAKE_EXE_LINKER_FLAGS
1069 "${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1070 CACHE STRING "Linker flags for creating executables" FORCE)
1071 set(CMAKE_SHARED_LINKER_FLAGS
1072 "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1073 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1077 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1078 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1079 unset(OpenMP_C_FLAGS CACHE)
1080 unset(OpenMP_CXX_FLAGS CACHE)
1081 unset(OpenMP_LINKER_FLAGS CACHE)
1082 unset(OpenMP_SHARED_LINKER_FLAGS)
1084 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1086 ######################################
1087 # Output compiler and CFLAGS used
1088 ######################################
1089 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1090 if (CMAKE_CXX_COMPILER_LOADED)
1091 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1094 ########################################################################
1095 # Specify install locations and which subdirectories to process #
1096 ########################################################################
1097 if (GMX_USE_RELATIVE_INSTALL_PATH)
1098 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1099 mark_as_advanced(GMX_INSTALL_PREFIX)
1101 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1104 if ( NOT DEFINED GMXLIB )
1107 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1108 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1109 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1110 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1111 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1113 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1115 ##################################################################
1116 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1117 ##################################################################
1118 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1119 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1120 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1121 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1122 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1125 #COPYING file: Only necessary for binary distributions.
1126 #Simpler to always install.
1127 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1129 add_subdirectory(share)
1130 add_subdirectory(include)
1131 add_subdirectory(src)
1132 add_subdirectory(scripts)
1134 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1135 # Don't bother the user after the first configure pass.
1136 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1137 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1138 unset(CUDA_NOTFOUND_AUTO)
1139 unset(CUDA_NOTFOUND_MESSAGE)
1141 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1143 #######################
1145 #######################
1147 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1148 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1150 ###########################
1151 ADD_CUSTOM_TARGET(uninstall
1152 "${CMAKE_COMMAND}" -P
1153 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1154 ###########################
1156 ########################################################################
1158 ########################################################################
1161 mark_as_advanced(BUILD_TESTING)
1164 add_subdirectory(tests)