2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2012, by the GROMACS development team, led by
5 # David van der Spoel, Berk Hess, Erik Lindahl, and including many
6 # others, as listed in the AUTHORS file in the top-level source
7 # directory and at http://www.gromacs.org.
9 # GROMACS is free software; you can redistribute it and/or
10 # modify it under the terms of the GNU Lesser General Public License
11 # as published by the Free Software Foundation; either version 2.1
12 # of the License, or (at your option) any later version.
14 # GROMACS is distributed in the hope that it will be useful,
15 # but WITHOUT ANY WARRANTY; without even the implied warranty of
16 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 # Lesser General Public License for more details.
19 # You should have received a copy of the GNU Lesser General Public
20 # License along with GROMACS; if not, see
21 # http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 # If you want to redistribute modifications to GROMACS, please
25 # consider that scientific software is very special. Version
26 # control is crucial - bugs must be traceable. We will be happy to
27 # consider code for inclusion in the official distribution, but
28 # derived work must not be called official GROMACS. Details are found
29 # in the README & COPYING files - if they are missing, get the
30 # official version at http://www.gromacs.org.
32 # To help us fund GROMACS development, we humbly ask that you cite
33 # the research papers on the package. Check out http://www.gromacs.org.
35 cmake_minimum_required(VERSION 2.8)
36 # Keep CMake suitably quiet on Cygwin
37 set(CMAKE_LEGACY_CYGWIN_WIN32 0) # Remove when CMake >= 2.8.4 is required
39 # Allows CPack to act differently for normal tools and mdrun (e.g. because of MPI)
40 set(CPACK_COMPONENT_GROUP_TOOLS_DESCRIPTION "All GROMACS executable tools")
41 set(CPACK_COMPONENT_GROUP_MDRUN_DESCRIPTION "GROMACS executable for running simulations")
43 # CMake modules/macros are in a subdirectory to keep this file cleaner
44 # This needs to be set before project() in order to pick up toolchain files
45 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
49 mark_as_advanced(DART_ROOT)
51 # PROJECT_VERSION should have the following structure:
52 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
54 # The "-dev" suffix is important to keep because it makes possible to distinguish
55 # between a build from official release and a build from git release branch on a
56 # machine with no git.
58 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
59 set(PROJECT_VERSION "4.6-beta3-dev")
60 set(CUSTOM_VERSION_STRING ""
61 CACHE STRING "Custom version string (if empty, use hard-coded default)")
62 mark_as_advanced(CUSTOM_VERSION_STRING)
63 if (CUSTOM_VERSION_STRING)
64 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
65 endif (CUSTOM_VERSION_STRING)
67 # It is a bit irritating, but this has to be set separately for now!
68 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
69 SET(CPACK_PACKAGE_VERSION_MINOR "6")
70 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
72 # The numerical gromacs version. It is 40600 for 4.6.0.
73 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
75 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
76 if(CPACK_PACKAGE_VERSION_PATCH)
78 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
81 # The API version tracks the numerical Gromacs version (for now).
82 # It is potentially different from the Gromacs version in the future, if
83 # the programs/libraries diverge from the presumably more stable API.
84 # The #define GMX_API_VERSION in version.h is set to this value to
85 # provide backward compatibility of software written against the Gromacs API.
86 set(API_VERSION ${NUM_VERSION})
88 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
89 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
92 include(gmxBuildTypeReference)
94 if(NOT CMAKE_BUILD_TYPE)
95 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
96 endif(NOT CMAKE_BUILD_TYPE)
100 set(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.")
101 mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH)
103 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
104 set(CPACK_PACKAGE_VENDOR "gromacs.org")
105 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
106 if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
107 set(CPACK_SET_DESTDIR "ON")
109 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
110 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
111 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
112 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
113 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
114 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
115 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
116 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
118 #must come after all cpack settings!
121 ########################################################################
122 # Check and warn if cache generated on a different host is being reused
123 ########################################################################
125 execute_process(COMMAND hostname
126 OUTPUT_VARIABLE TMP_HOSTNAME
127 OUTPUT_STRIP_TRAILING_WHITESPACE)
128 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
130 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
131 is being reused! This could lead to inconsitencies; therefore, it is
132 recommended to regenerate the cache!")
134 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
135 "Hostname of the machine where the cache was generated.")
138 ########################################################################
139 # User input options - enable C++ - before any CXX flags are changed #
140 ########################################################################
142 # decide on GPU settings based on user-settings and GPU/CUDA detection
143 include(gmxManageGPU)
145 # TODO: move OpenMM to contrib
146 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (not fully supported)" OFF)
147 mark_as_advanced(GMX_OPENMM)
149 option(GMX_FORCE_CXX "Enable C++ compilation even if not necessary" OFF)
150 mark_as_advanced(GMX_FORCE_CXX)
152 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
153 mark_as_advanced(GMX_COOL_QUOTES)
155 if(GMX_GPU OR GMX_OPENMM OR GMX_FORCE_CXX)
158 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
160 ########################################################################
161 # User input options #
162 ########################################################################
163 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
164 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
165 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
166 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
167 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
168 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
169 mark_as_advanced(GMX_FAHCORE)
171 include(gmxDetectAcceleration)
172 if(NOT DEFINED GMX_CPU_ACCELERATION)
173 if(CMAKE_CROSSCOMPILING)
174 if("${CMAKE_SYSTEM_NAME}" MATCHES "BlueGeneQ")
175 set(GMX_SUGGESTED_CPU_ACCELERATION "IBM_QPX")
177 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
179 else(CMAKE_CROSSCOMPILING)
180 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
181 endif(CMAKE_CROSSCOMPILING)
182 endif(NOT DEFINED GMX_CPU_ACCELERATION)
184 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
185 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX")
187 set(GMX_FFT_LIBRARY "fftw3"
188 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
189 option(GMX_BUILD_OWN_FFTW "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack." OFF)
190 mark_as_advanced(GMX_BUILD_OWN_FFTW)
191 option(GMX_DISABLE_FFTW_MEASURE
192 "Do not optimize FFTW setups (not needed with SSE)" OFF)
193 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
194 set(GMX_QMMM_PROGRAM "none"
195 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
196 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
197 mark_as_advanced(GMX_BROKEN_CALLOC)
198 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
199 mark_as_advanced(GMX_MPI_IN_PLACE)
200 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
201 mark_as_advanced(GMX_LOAD_PLUGINS)
203 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
205 option(USE_VERSION_H "Generate development version string/information" ON)
206 mark_as_advanced(USE_VERSION_H)
208 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
211 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static archives (not available on non-*nix platforms and it will only work if static versions of external dependencies are available and found)!" OFF)
212 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
215 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
216 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
218 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
219 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
221 ######################################################################
223 # These need to be done early (before further tests).
224 #####################################################################
226 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
227 # are used with permission from CMake v2.8.9 so that GROMACS can detect
228 # invalid options with the Intel Compilers.
229 # These files should be removed from the source tree when a CMake version that
230 # includes the features in question becomes required for building GROMACS.
231 include(CheckCCompilerFlag)
232 if(CMAKE_CXX_COMPILER_LOADED)
233 include(CheckCXXCompilerFlag)
236 # First exclude compilers known to not work with OpenMP although claim to support it:
237 # gcc 4.2.1 and gcc-llvm 4.2.1 (also claims to be 4.2.1) on Mac OS X
238 # This fixes redmine 900 and needs to run before OpenMP flags are set below.
239 if (CMAKE_SYSTEM_NAME STREQUAL "Darwin" AND
240 CMAKE_COMPILER_IS_GNUCC AND C_COMPILER_VERSION VERSION_LESS 4.3)
241 message(STATUS "OpenMP multithreading not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled")
242 set(GMX_OPENMP OFF CACHE BOOL
243 "OpenMP multithreading not not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled!" FORCE)
246 # OpenMP check must come before other CFLAGS!
250 # CMake on Windows doesn't support linker flags passed to target_link_libraries
251 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
252 if(NOT (WIN32 AND NOT CYGWIN))
253 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
254 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
255 set(OpenMP_SHARED_LINKER_FLAGS "")
257 # Only set a linker flag if the user didn't set them manually
258 if(NOT DEFINED OpenMP_LINKER_FLAGS)
259 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
261 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
262 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
268 "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.")
269 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
277 include(gmxGetCompilerInfo)
278 get_compiler_version()
280 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
281 # Detect here whether applying a workaround is needed and will apply it later
282 # on the affected files.
283 include(gmxGCC44O3BugWorkaround)
284 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
286 # clang 3.0 is buggy for some unknown reason detected during adding
287 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
288 # that is, we should replace these tests with a compiler feature test,
289 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
291 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
292 # the compiler version for us. So we need a manual check for clang 3.0.
293 include(gmxDetectClang30)
294 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
295 if(COMPILER_IS_CLANG_3_0)
296 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
299 if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
300 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.")
303 ########################################################################
304 # Set up binary and library suffixing
305 ########################################################################
306 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
307 set(GMX_LIBS_SUFFIX ""
308 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
309 if (GMX_DEFAULT_SUFFIX)
310 set(GMX_BINARY_SUFFIX "")
311 set(GMX_LIBS_SUFFIX "")
313 set(GMX_BINARY_SUFFIX "_mpi")
314 set(GMX_LIBS_SUFFIX "_mpi")
317 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
318 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
321 set (GMX_BINARY_SUFFIX "-openmm")
322 set (GMX_LIBS_SUFFIX "_openmm")
324 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
325 if (NOT SUFFIX_QUIETLY)
326 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
327 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
328 endif (NOT SUFFIX_QUIETLY)
329 else(GMX_DEFAULT_SUFFIX)
330 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
331 if (NOT SUFFIX_QUIETLY)
332 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
333 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
334 endif (NOT SUFFIX_QUIETLY)
335 endif(GMX_DEFAULT_SUFFIX)
336 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
340 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
342 if(GMX_SOFTWARE_INVSQRT)
343 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
344 endif(GMX_SOFTWARE_INVSQRT)
346 #######################################################################
347 # Check for options incompatible with OpenMM build #
348 #######################################################################
350 # we'll use the built-in fft to avoid unnecessary dependencies
351 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
352 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
353 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
354 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
355 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
358 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
361 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
362 set(GMX_THREAD_MPI OFF CACHE BOOL
363 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
364 endif(GMX_THREAD_MPI)
366 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
367 set(GMX_OPENMP OFF CACHE BOOL
368 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
370 if(GMX_SOFTWARE_INVSQRT)
371 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
372 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
373 endif(GMX_SOFTWARE_INVSQRT)
374 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
375 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
376 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
377 set(GMX_CPU_ACCELERATION "None" CACHE STRING
378 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
381 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
384 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
386 # mark as advanced the unused variables
387 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
388 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
390 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
391 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
395 ########################################################################
396 # Basic system tests (standard libraries, headers, functions, types) #
397 ########################################################################
398 include(CheckIncludeFiles)
399 check_include_files(string.h HAVE_STRING_H)
400 check_include_files(math.h HAVE_MATH_H)
401 check_include_files(limits.h HAVE_LIMITS_H)
402 check_include_files(memory.h HAVE_MEMORY_H)
403 check_include_files(unistd.h HAVE_UNISTD_H)
404 check_include_files(direct.h HAVE_DIRECT_H)
405 check_include_files(pwd.h HAVE_PWD_H)
406 check_include_files(stdint.h HAVE_STDINT_H)
407 check_include_files(stdlib.h HAVE_STDLIB_H)
408 check_include_files(pthread.h HAVE_PTHREAD_H)
409 check_include_files(dirent.h HAVE_DIRENT_H)
410 check_include_files(inttypes.h HAVE_INTTYPES_H)
411 check_include_files(regex.h HAVE_REGEX_H)
412 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
413 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
414 check_include_files(sys/time.h HAVE_SYS_TIME_H)
415 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
416 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
417 check_include_files(io.h HAVE_IO_H)
418 check_include_files(sched.h HAVE_SCHED_H)
420 include(CheckFunctionExists)
421 check_function_exists(strcasecmp HAVE_STRCASECMP)
422 check_function_exists(strdup HAVE_STRDUP)
423 check_function_exists(vprintf HAVE_VPRINTF)
424 check_function_exists(memcmp HAVE_MEMCMP)
425 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
426 check_function_exists(memalign HAVE_MEMALIGN)
427 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
428 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
429 check_function_exists(isnan HAVE_ISNAN)
430 check_function_exists(_isnan HAVE__ISNAN)
431 check_function_exists(fsync HAVE_FSYNC)
432 check_function_exists(_fileno HAVE__FILENO)
433 check_function_exists(fileno HAVE_FILENO)
434 check_function_exists(_commit HAVE__COMMIT)
435 check_function_exists(sigaction HAVE_SIGACTION)
436 check_function_exists(sysconf HAVE_SYSCONF)
437 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
438 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
439 check_function_exists(rsqrt HAVE_RSQRT)
440 check_function_exists(rsqrtf HAVE_RSQRTF)
441 check_function_exists(sqrtf HAVE_SQRTF)
443 include(CheckLibraryExists)
444 check_library_exists(m sqrt "" HAVE_LIBM)
445 check_library_exists(m cbrt "" HAVE_CBRT)
448 include(CheckTypeSize)
450 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
451 check_type_size("int" SIZEOF_INT)
452 check_type_size("long int" SIZEOF_LONG_INT)
453 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
454 check_type_size("off_t" SIZEOF_OFF_T)
455 check_type_size("void *" SIZEOF_VOIDP)
457 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
459 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
460 set(GMX_64_BIT FALSE)
461 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
463 # Check for some basic types that we *need*, so set these to int if they are not present
464 check_type_size(uid_t uid_t)
471 check_type_size(gid_t gid_t)
478 check_type_size(size_t size_t)
485 check_type_size(off_t off_t)
492 include(TestBigEndian)
493 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
496 if(APPLE OR CYGWIN OR ${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD")
497 # Maybe Solaris should be here? Patch this if you know!
498 SET(SHARED_LIBS_DEFAULT ON)
499 elseif(WIN32 OR ${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
500 # Support for shared libs on native Windows is a bit new. Its
501 # default might change later if/when we sort things out. Also,
502 # Cray should go here. What variable value can detect it?
503 SET(SHARED_LIBS_DEFAULT OFF)
505 message(STATUS "Defaulting to building static libraries")
506 SET(SHARED_LIBS_DEFAULT OFF)
509 # Management of GROMACS options for specific toolchains should go
510 # here. Because the initial settings for some of the main options have
511 # already happened, but things like library detection and MPI compiler
512 # feature detection have not, the docstrings for any over-rides of
513 # GROMACS defaults or user settings will make sense. Also, any
514 # toolchain-related reasons for choosing whether to detect various
515 # things can be sorted out now, before the detection takes place.
516 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
517 include(gmxManageBlueGene)
520 if(UNIX AND GMX_PREFER_STATIC_LIBS AND SHARED_LIBS_DEFAULT)
521 if(BUILD_SHARED_LIBS)
522 # Warn the user about the combination. But don't overwrite the request.
523 message(WARNING "Searching for static libraries requested, and building shared Gromacs libraries requested. This might cause problems linking later.")
524 elseif(NOT DEFINED BUILD_SHARED_LIBS)
525 # Change default to OFF. Don't warn if it's already off.
526 message(WARNING "Searching for static libraries requested, so the GROMACS libraries will also be built statically (BUILD_SHARED_LIBS=OFF)")
527 set(SHARED_LIBS_DEFAULT OFF)
531 # By now, all tool chains should have spoken up if they care about
532 # the setting of SHARED_LIBS_DEFAULT.
533 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI, or on some HPC systems)" ${SHARED_LIBS_DEFAULT})
535 ########################################################################
536 #Process MPI settings
537 ########################################################################
538 include(gmxManageMPI)
540 ########################################################################
541 # Find external packages #
542 ########################################################################
543 if(UNIX AND GMX_PREFER_STATIC_LIBS)
544 # On Linux .a is the static library suffix, on Mac OS X .lib can also
545 # be used, so we'll add both to the preference list.
546 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
549 IF( WIN32 AND NOT CYGWIN)
550 if (NOT BUILD_SHARED_LIBS)
551 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
552 if(NOT GMX_PREFER_STATIC_LIBS)
553 message(WARNING "Shared system libraries requested, and static Gromacs libraries requested.")
556 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" OFF)
557 if(GMX_PREFER_STATIC_LIBS)
558 #this combination segfaults (illigal passing of file handles)
559 message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
561 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
562 set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
564 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
566 IF (GMX_PREFER_STATIC_LIBS)
567 #Only setting Debug and Release flags. Others configurations are current not used.
568 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
569 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
570 if(CMAKE_CXX_COMPILER_LOADED)
571 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
572 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
575 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
576 if(BUILD_SHARED_LIBS) #not sure why incremental building with shared libs doesn't work
577 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
582 option(GMX_GSL "Add support for gsl" OFF)
587 include_directories(${GSL_INCLUDE_DIR})
593 option(GMX_X11 "Use X window system" OFF)
596 # X11 includes/libraries are only set in the ngmx subdirectory!
603 set(THREAD_MPI_LIB thread_mpi)
605 tmpi_get_source_list(THREAD_MPI_SRC)
606 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
609 tmpi_get_source_list(THREAD_MPI_SRC NOMPI)
610 endif(GMX_THREAD_MPI)
613 set(CUDA_BUILD_EMULATION OFF)
614 find_package(CUDA 3.1 REQUIRED)
615 add_definitions(-DGMX_OPENMM)
616 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
617 set(CUDA_VERBOSE_BUILD ON)
623 # now that we have detected the dependencies, do the second configure pass
628 find_library(ACCELERATE_FRAMEWORK Accelerate)
629 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
636 if(WIN32 AND NOT CYGWIN)
637 set(GMX_NATIVE_WINDOWS 1)
640 # only bother with finding git and using version.h if the source is a git repo
641 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
643 # We need at least git v1.5.3 be able to parse git's date output. If not
644 # found or the version is too small, we can't generate version information.
647 # Find out the git version
648 if(GIT_FOUND AND NOT GIT_VERSION)
649 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
650 OUTPUT_VARIABLE _exec_out
651 OUTPUT_STRIP_TRAILING_WHITESPACE)
652 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
653 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
654 mark_as_advanced(GIT_VERSION)
657 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
658 message("No compatible git version found, won't be able to generate proper development version information.")
659 set(USE_VERSION_H OFF)
663 set(USE_VERSION_H OFF)
666 ########################################################################
667 # Generate development version info for cache
668 ########################################################################
669 # set(GEN_VERSION_INFO_INTERNAL "ON")
670 # include(gmxGenerateVersionString)
672 ########################################################################
673 # Our own GROMACS tests
674 ########################################################################
676 add_definitions( -DHAVE_CONFIG_H )
677 include_directories(${CMAKE_BINARY_DIR}/src)
678 include_directories(${CMAKE_BINARY_DIR}/include)
679 include_directories(${CMAKE_SOURCE_DIR}/include)
681 include(gmxTestInlineASM)
682 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
684 include(gmxSetBuildInformation)
685 gmx_set_build_information()
686 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
687 # The timestep counter headers do not include config.h
688 add_definitions(-DHAVE_RDTSCP)
689 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
691 include(gmxTestFloatFormat)
692 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
693 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
694 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
696 include(gmxTestLargeFiles)
697 gmx_test_large_files(GMX_LARGEFILES)
699 include(gmxTestSignal)
700 gmx_test_sigusr1(HAVE_SIGUSR1)
702 include(gmxTestInline)
703 gmx_test_inline(INLINE_KEYWORD)
705 include(gmxTestRestrict)
706 gmx_test_restrict(RESTRICT_KEYWORD)
708 include(gmxTestPipes)
709 gmx_test_pipes(HAVE_PIPES)
711 include(gmxTestIsfinite)
712 gmx_test_isfinite(HAVE_ISFINITE)
713 gmx_test__isfinite(HAVE__ISFINITE)
714 gmx_test__finite(HAVE__FINITE)
717 gmx_test_xdr(GMX_SYSTEM_XDR)
718 if(NOT GMX_SYSTEM_XDR)
719 set(GMX_INTERNAL_XDR 1)
720 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
721 endif(NOT GMX_SYSTEM_XDR)
723 # include avx test source, used if the AVX flags are set below
724 include(gmxTestAVXMaskload)
726 # Process nonbonded accelerated kernels settings
727 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
728 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
730 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
732 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
733 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
734 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
735 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
737 if (CMAKE_CXX_COMPILER_LOADED)
738 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
739 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
740 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
741 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
744 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
746 # Only test the include after we have tried to add the correct flag for SSE2 support
747 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
749 if(NOT HAVE_EMMINTRIN_H)
750 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
751 endif(NOT HAVE_EMMINTRIN_H)
753 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
754 # The user should not be able to set this orthogonally to the acceleration
756 if (NOT ACCELERATION_QUIETLY)
757 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
760 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
762 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
763 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
764 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
765 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
766 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
767 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
768 # intrinsics when SSE2 support is enabled, so we try that instead first.
769 if (GMX_NATIVE_WINDOWS)
770 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
771 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
773 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
775 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
777 if (CMAKE_CXX_COMPILER_LOADED)
778 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
779 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
780 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
781 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
782 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
783 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
784 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
785 # intrinsics when SSE2 support is enabled, so we try that instead.
786 if (GMX_NATIVE_WINDOWS)
787 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
789 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
792 # This must come after we have added the -msse4.1 flag on some platforms.
793 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
795 if(NOT HAVE_SMMINTRIN_H)
796 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
797 endif(NOT HAVE_SMMINTRIN_H)
799 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
800 # The user should not be able to set this orthogonally to the acceleration
801 set(GMX_X86_SSE4_1 1)
803 if (NOT ACCELERATION_QUIETLY)
804 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
807 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
809 # Set the AVX compiler flag for both these choices!
811 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
812 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
813 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
814 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
815 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
816 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
817 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
819 if (CMAKE_CXX_COMPILER_LOADED)
820 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
821 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
822 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
823 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
824 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
825 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
826 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
829 # Set the FMA4 flags (MSVC doesn't require any)
830 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
831 if (${CMAKE_COMPILER_ID} MATCHES "Clang")
832 message(FATAL_ERROR "Clang up to at least version 3.2 produces incorrect code for AVX_128_FMA. Sorry, but you will have to select a different compiler or acceleration.")
834 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
835 if (NOT GNU_FMA_CFLAG)
836 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
837 endif(NOT GNU_FMA_CFLAG)
838 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
839 # No big deal if we do not have xop, so no point yelling warnings about it.
840 if (CMAKE_CXX_COMPILER_LOADED)
841 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
842 if (NOT GNU_FMA_CXXFLAG)
843 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
844 endif (NOT GNU_FMA_CXXFLAG)
845 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
846 # No big deal if we do not have xop, so no point yelling warnings about it.
850 # Only test the header after we have tried to add the flag for AVX support
851 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
853 if(NOT HAVE_IMMINTRIN_H)
854 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
855 endif(NOT HAVE_IMMINTRIN_H)
857 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
858 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
859 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
860 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
862 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
866 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
867 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
868 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
870 # The user should not be able to set this orthogonally to the acceleration
871 set(GMX_X86_SSE4_1 1)
874 # But just enable one of the choices internally...
875 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
876 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
877 set(GMX_X86_AVX_128_FMA 1)
878 if (NOT ACCELERATION_QUIETLY)
879 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
882 # If we are not doing AVX_128, it must be AVX_256...
883 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
884 set(GMX_X86_AVX_256 1)
885 if (NOT ACCELERATION_QUIETLY)
886 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
890 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
891 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
892 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
894 else(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
896 if (CMAKE_C_COMPILER_ID MATCHES "XL")
897 GMX_TEST_CFLAG(XLC_BLUEGENEQ_CFLAG "-qarch=qp -qtune=qp" ACCELERATION_C_FLAGS)
898 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
899 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c"
900 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
902 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
905 if (CMAKE_CXX_COMPILER_ID MATCHES "XL" AND CMAKE_CXX_COMPILER_LOADED)
906 GMX_TEST_CXXFLAG(XLC_BLUEGENEQ_CXXFLAG "-qarch=qp -qtune=qp" ACCELERATION_CXX_FLAGS)
907 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
909 COMPILE_DEFINITIONS "${ACCELERATION_CXX_FLAGS")
911 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
916 message(WARNING "IBM QPX acceleration was selected and could be compiled, but the accelerated kernels are not yet available.")
917 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
919 message(FATAL_ERROR "Cannot compile IBM QPX intrinsics without the XL compiler. If you are compiling for BlueGene/Q, use 'cmake .. -DCMAKE_TOOLCHAIN_FILE=BlueGeneQ-static-XL-C' to set up the tool chain.")
922 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
923 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX")
924 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
925 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
927 # Process QM/MM Settings
928 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
929 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
930 set(GMX_QMMM_GAUSSIAN 1)
931 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
932 set(GMX_QMMM_MOPAC 1)
933 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
934 set(GMX_QMMM_GAMESS 1)
935 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
937 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
939 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
940 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
941 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
943 # Process FFT library settings - if not OpenMM build
944 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
947 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
954 if(GMX_BUILD_OWN_FFTW)
955 add_subdirectory(src/contrib/fftw)
957 find_package(FFTW COMPONENTS ${FFTW})
960 string(TOUPPER "${FFTW}" FFTW)
961 set(PKG_FFT "${${FFTW}_PKG}")
962 include_directories(${${FFTW}_INCLUDE_DIRS})
963 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
964 if(NOT ${FFTW}_FOUND)
965 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.")
970 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
971 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
974 if(NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND ${FFTW}_HAVE_AVX)
975 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
976 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
979 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
980 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
981 find_package(MKL REQUIRED)
982 include_directories(${MKL_INCLUDE_DIR})
983 set(FFT_LIBRARIES ${MKL_LIBRARIES})
984 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
989 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
990 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
991 # set(GMX_FFT_ACML 1)
992 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
993 MESSAGE(STATUS "Using internal FFT library - fftpack")
994 set(GMX_FFT_FFTPACK 1)
995 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
996 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
997 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
999 # enable threaded fftw3 if we've found it
1000 if(FFTW3_THREADS OR FFTW3F_THREADS)
1001 add_definitions(-DFFT5D_FFTW_THREADS)
1004 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
1005 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
1006 # MKL has BLAS/LAPACK routines
1007 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
1008 if(GMX_EXTERNAL_BLAS)
1010 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
1012 set(BLAS_FIND_QUIETLY ON)
1015 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
1017 MESSAGE(STATUS "Using internal BLAS library")
1018 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
1020 endif(GMX_BLAS_USER)
1021 endif(GMX_EXTERNAL_BLAS)
1022 if(GMX_EXTERNAL_LAPACK)
1023 if (GMX_LAPACK_USER)
1024 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
1025 else(GMX_LAPACK_USER)
1026 set(LAPACK_FIND_QUIETLY ON)
1027 find_package(LAPACK)
1029 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
1031 MESSAGE(STATUS "Using internal LAPACK library")
1032 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
1034 endif(GMX_LAPACK_USER)
1035 endif(GMX_EXTERNAL_LAPACK)
1037 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1038 mark_as_advanced(GMX_EXTERNAL_BLAS)
1040 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1042 if(GMX_LOAD_PLUGINS)
1043 if(CYGWIN OR NOT WIN32)
1044 # Native Windows does not have, nor need dlopen
1045 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1046 include(gmxTestdlopen)
1047 gmx_test_dlopen(HAVE_DLOPEN)
1050 # so, should we use plug-ins?
1051 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1054 "Found the ability to use plug-ins when building shared libaries, "
1055 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1058 if(NOT GMX_VMD_PLUGIN_PATH)
1061 set(GMX_USE_PLUGINS ON)
1062 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1063 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1067 endif(GMX_LOAD_PLUGINS)
1068 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1070 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1071 if(NOT CMAKE_CROSSCOMPILING)
1072 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1074 message(STATUS "Building the man pages is not available when "
1075 "cross-compiling the developer version from git")
1078 #make sure source package contains all man pages
1079 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1080 message(FATAL_ERROR "Man pages are missing from source package.")
1083 mark_as_advanced(GMX_BUILD_MANPAGES)
1085 # Math and thread libraries must often come after all others when linking...
1087 list(APPEND GMX_EXTRA_LIBRARIES m)
1091 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1092 "Path to swindirect.h")
1093 include_directories(${COREWRAP_INCLUDE_DIR})
1094 set_property(CACHE GMX_COOL_QUOTES VALUE OFF)
1097 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1098 # these are set after everything else
1099 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
1100 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_C_FLAGS}")
1101 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_CXX_FLAGS}")
1102 set(CMAKE_EXE_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
1103 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
1105 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
1106 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CFLAGS}")
1107 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
1108 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
1109 if(CMAKE_CXX_COMPILER_LOADED)
1110 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CXXFLAGS}")
1111 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
1112 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
1114 message("CMAKE_EXE_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1115 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1119 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1120 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1121 unset(OpenMP_C_FLAGS CACHE)
1122 unset(OpenMP_CXX_FLAGS CACHE)
1123 unset(OpenMP_LINKER_FLAGS CACHE)
1124 unset(OpenMP_SHARED_LINKER_FLAGS)
1126 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1128 ######################################
1129 # Output compiler and CFLAGS used
1130 ######################################
1131 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1132 if (CMAKE_CXX_COMPILER_LOADED)
1133 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1136 ########################################################################
1137 # Specify install locations and which subdirectories to process #
1138 ########################################################################
1139 if (GMX_USE_RELATIVE_INSTALL_PATH)
1140 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1141 mark_as_advanced(GMX_INSTALL_PREFIX)
1143 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1146 if ( NOT DEFINED GMXLIB )
1149 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1150 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1151 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1152 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1153 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1155 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1157 ##################################################################
1158 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1159 ##################################################################
1160 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1161 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1162 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1163 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1164 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1167 #COPYING file: Only necessary for binary distributions.
1168 #Simpler to always install.
1169 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1171 add_subdirectory(share)
1172 add_subdirectory(include)
1173 add_subdirectory(src)
1174 add_subdirectory(scripts)
1176 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1177 # Don't bother the user after the first configure pass.
1178 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1179 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1180 unset(CUDA_NOTFOUND_AUTO)
1181 unset(CUDA_NOTFOUND_MESSAGE)
1183 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1185 #######################
1187 #######################
1189 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1190 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1192 ###########################
1193 ADD_CUSTOM_TARGET(uninstall
1194 "${CMAKE_COMMAND}" -P
1195 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1196 ###########################
1198 ########################################################################
1200 ########################################################################
1203 mark_as_advanced(BUILD_TESTING)
1206 add_subdirectory(tests)