2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2012, by the GROMACS development team, led by
5 # David van der Spoel, Berk Hess, Erik Lindahl, and including many
6 # others, as listed in the AUTHORS file in the top-level source
7 # directory and at http://www.gromacs.org.
9 # GROMACS is free software; you can redistribute it and/or
10 # modify it under the terms of the GNU Lesser General Public License
11 # as published by the Free Software Foundation; either version 2.1
12 # of the License, or (at your option) any later version.
14 # GROMACS is distributed in the hope that it will be useful,
15 # but WITHOUT ANY WARRANTY; without even the implied warranty of
16 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 # Lesser General Public License for more details.
19 # You should have received a copy of the GNU Lesser General Public
20 # License along with GROMACS; if not, see
21 # http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 # If you want to redistribute modifications to GROMACS, please
25 # consider that scientific software is very special. Version
26 # control is crucial - bugs must be traceable. We will be happy to
27 # consider code for inclusion in the official distribution, but
28 # derived work must not be called official GROMACS. Details are found
29 # in the README & COPYING files - if they are missing, get the
30 # official version at http://www.gromacs.org.
32 # To help us fund GROMACS development, we humbly ask that you cite
33 # the research papers on the package. Check out http://www.gromacs.org.
35 cmake_minimum_required(VERSION 2.8)
36 # Keep CMake suitably quiet on Cygwin
37 set(CMAKE_LEGACY_CYGWIN_WIN32 0) # Remove when CMake >= 2.8.4 is required
39 # Allows CPack to act differently for normal tools and mdrun (e.g. because of MPI)
40 set(CPACK_COMPONENT_GROUP_TOOLS_DESCRIPTION "All GROMACS executable tools")
41 set(CPACK_COMPONENT_GROUP_MDRUN_DESCRIPTION "GROMACS executable for running simulations")
43 # CMake modules/macros are in a subdirectory to keep this file cleaner
44 # This needs to be set before project() in order to pick up toolchain files
45 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
49 mark_as_advanced(DART_ROOT)
51 # PROJECT_VERSION should have the following structure:
52 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
54 # The "-dev" suffix is important to keep because it makes possible to distinguish
55 # between a build from official release and a build from git release branch on a
56 # machine with no git.
58 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
59 set(PROJECT_VERSION "4.6-beta3-dev")
60 set(CUSTOM_VERSION_STRING ""
61 CACHE STRING "Custom version string (if empty, use hard-coded default)")
62 mark_as_advanced(CUSTOM_VERSION_STRING)
63 if (CUSTOM_VERSION_STRING)
64 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
65 endif (CUSTOM_VERSION_STRING)
67 # It is a bit irritating, but this has to be set separately for now!
68 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
69 SET(CPACK_PACKAGE_VERSION_MINOR "6")
70 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
72 # The numerical gromacs version. It is 40600 for 4.6.0.
73 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
75 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
76 if(CPACK_PACKAGE_VERSION_PATCH)
78 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
81 # The API version tracks the numerical Gromacs version (for now).
82 # It is potentially different from the Gromacs version in the future, if
83 # the programs/libraries diverge from the presumably more stable API.
84 # The #define GMX_API_VERSION in version.h is set to this value to
85 # provide backward compatibility of software written against the Gromacs API.
86 set(API_VERSION ${NUM_VERSION})
88 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
89 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
92 include(gmxBuildTypeReference)
94 if(NOT CMAKE_BUILD_TYPE)
95 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
96 endif(NOT CMAKE_BUILD_TYPE)
100 set(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.")
101 mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH)
103 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
104 set(CPACK_PACKAGE_VENDOR "gromacs.org")
105 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
106 if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
107 set(CPACK_SET_DESTDIR "ON")
109 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
110 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
111 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
112 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
113 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
114 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
115 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
116 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
118 #must come after all cpack settings!
121 ########################################################################
122 # Check and warn if cache generated on a different host is being reused
123 ########################################################################
125 execute_process(COMMAND hostname
126 OUTPUT_VARIABLE TMP_HOSTNAME
127 OUTPUT_STRIP_TRAILING_WHITESPACE)
128 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
130 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
131 is being reused! This could lead to inconsitencies; therefore, it is
132 recommended to regenerate the cache!")
134 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
135 "Hostname of the machine where the cache was generated.")
138 ########################################################################
139 # User input options - enable C++ - before any CXX flags are changed #
140 ########################################################################
142 # decide on GPU settings based on user-settings and GPU/CUDA detection
143 include(gmxManageGPU)
145 # TODO: move OpenMM to contrib
146 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (not fully supported)" OFF)
147 mark_as_advanced(GMX_OPENMM)
149 option(GMX_FORCE_CXX "Enable C++ compilation even if not necessary" OFF)
150 mark_as_advanced(GMX_FORCE_CXX)
152 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
153 mark_as_advanced(GMX_COOL_QUOTES)
155 if(GMX_GPU OR GMX_OPENMM OR GMX_FORCE_CXX)
158 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
160 ########################################################################
161 # User input options #
162 ########################################################################
163 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
164 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
165 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
166 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
167 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
168 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
169 mark_as_advanced(GMX_FAHCORE)
171 include(gmxDetectAcceleration)
172 if(NOT DEFINED GMX_CPU_ACCELERATION)
173 if(CMAKE_CROSSCOMPILING)
174 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
175 else(CMAKE_CROSSCOMPILING)
176 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
177 endif(CMAKE_CROSSCOMPILING)
178 endif(NOT DEFINED GMX_CPU_ACCELERATION)
180 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
181 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene")
183 set(GMX_FFT_LIBRARY "fftw3"
184 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
185 option(GMX_BUILD_OWN_FFTW "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack." OFF)
186 mark_as_advanced(GMX_BUILD_OWN_FFTW)
187 option(GMX_DISABLE_FFTW_MEASURE
188 "Do not optimize FFTW setups (not needed with SSE)" OFF)
189 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
190 set(GMX_QMMM_PROGRAM "none"
191 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
192 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
193 mark_as_advanced(GMX_BROKEN_CALLOC)
194 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
195 mark_as_advanced(GMX_MPI_IN_PLACE)
196 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
197 mark_as_advanced(GMX_LOAD_PLUGINS)
199 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
201 option(USE_VERSION_H "Generate development version string/information" ON)
202 mark_as_advanced(USE_VERSION_H)
204 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
207 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static archives (not available on non-*nix platforms and it will only work if static versions of external dependencies are available and found)!" OFF)
208 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
211 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
212 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
214 ######################################################################
216 # These need to be done early (before further tests).
217 #####################################################################
219 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
220 # are used with permission from CMake v2.8.9 so that GROMACS can detect
221 # invalid options with the Intel Compilers.
222 # These files should be removed from the source tree when a CMake version that
223 # includes the features in question becomes required for building GROMACS.
224 include(CheckCCompilerFlag)
225 if(CMAKE_CXX_COMPILER_LOADED)
226 include(CheckCXXCompilerFlag)
229 # OpenMP check must come before other CFLAGS!
233 # CMake on Windows doesn't support linker flags passed to target_link_libraries
234 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
235 if(NOT (WIN32 AND NOT CYGWIN))
236 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
237 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
238 set(OpenMP_SHARED_LINKER_FLAGS "")
240 # Only set a linker flag if the user didn't set them manually
241 if(NOT DEFINED OpenMP_LINKER_FLAGS)
242 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
244 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
245 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
251 "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.")
252 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
260 include(gmxGetCompilerInfo)
261 get_compiler_version()
263 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
264 # Detect here whether applying a workaround is needed and will apply it later
265 # on the affected files.
266 include(gmxGCC44O3BugWorkaround)
267 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
269 # clang 3.0 is buggy for some unknown reason detected during adding
270 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
271 # that is, we should replace these tests with a compiler feature test,
272 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
274 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
275 # the compiler version for us. So we need a manual check for clang 3.0.
276 include(gmxDetectClang30)
277 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
278 if(COMPILER_IS_CLANG_3_0)
279 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
282 if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
283 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.")
286 ########################################################################
287 # Set up binary and library suffixing
288 ########################################################################
289 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
290 set(GMX_LIBS_SUFFIX ""
291 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
292 if (GMX_DEFAULT_SUFFIX)
293 set(GMX_BINARY_SUFFIX "")
294 set(GMX_LIBS_SUFFIX "")
296 set(GMX_BINARY_SUFFIX "_mpi")
297 set(GMX_LIBS_SUFFIX "_mpi")
300 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
301 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
304 set (GMX_BINARY_SUFFIX "-openmm")
305 set (GMX_LIBS_SUFFIX "_openmm")
307 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
308 if (NOT SUFFIX_QUIETLY)
309 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
310 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
311 endif (NOT SUFFIX_QUIETLY)
312 else(GMX_DEFAULT_SUFFIX)
313 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
314 if (NOT SUFFIX_QUIETLY)
315 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
316 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
317 endif (NOT SUFFIX_QUIETLY)
318 endif(GMX_DEFAULT_SUFFIX)
319 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
323 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
325 if(GMX_SOFTWARE_INVSQRT)
326 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
327 endif(GMX_SOFTWARE_INVSQRT)
329 ########################################################################
330 #Process MPI settings
331 ########################################################################
332 include(gmxManageMPI)
334 #######################################################################
335 # Check for options incompatible with OpenMM build #
336 #######################################################################
338 # we'll use the built-in fft to avoid unnecessary dependencies
339 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
340 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
341 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
342 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
343 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
346 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
349 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
350 set(GMX_THREAD_MPI OFF CACHE BOOL
351 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
352 endif(GMX_THREAD_MPI)
354 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
355 set(GMX_OPENMP OFF CACHE BOOL
356 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
358 if(GMX_SOFTWARE_INVSQRT)
359 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
360 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
361 endif(GMX_SOFTWARE_INVSQRT)
362 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
363 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
364 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
365 set(GMX_CPU_ACCELERATION "None" CACHE STRING
366 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
369 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
372 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
374 # mark as advanced the unused variables
375 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
376 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
378 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
379 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
383 ########################################################################
384 # Basic system tests (standard libraries, headers, functions, types) #
385 ########################################################################
386 include(CheckIncludeFiles)
387 check_include_files(string.h HAVE_STRING_H)
388 check_include_files(math.h HAVE_MATH_H)
389 check_include_files(limits.h HAVE_LIMITS_H)
390 check_include_files(memory.h HAVE_MEMORY_H)
391 check_include_files(unistd.h HAVE_UNISTD_H)
392 check_include_files(direct.h HAVE_DIRECT_H)
393 check_include_files(pwd.h HAVE_PWD_H)
394 check_include_files(stdint.h HAVE_STDINT_H)
395 check_include_files(stdlib.h HAVE_STDLIB_H)
396 check_include_files(pthread.h HAVE_PTHREAD_H)
397 check_include_files(dirent.h HAVE_DIRENT_H)
398 check_include_files(inttypes.h HAVE_INTTYPES_H)
399 check_include_files(regex.h HAVE_REGEX_H)
400 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
401 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
402 check_include_files(sys/time.h HAVE_SYS_TIME_H)
403 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
404 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
405 check_include_files(io.h HAVE_IO_H)
406 check_include_files(sched.h HAVE_SCHED_H)
408 include(CheckFunctionExists)
409 check_function_exists(strcasecmp HAVE_STRCASECMP)
410 check_function_exists(strdup HAVE_STRDUP)
411 check_function_exists(vprintf HAVE_VPRINTF)
412 check_function_exists(memcmp HAVE_MEMCMP)
413 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
414 check_function_exists(memalign HAVE_MEMALIGN)
415 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
416 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
417 check_function_exists(isnan HAVE_ISNAN)
418 check_function_exists(_isnan HAVE__ISNAN)
419 check_function_exists(fsync HAVE_FSYNC)
420 check_function_exists(_fileno HAVE__FILENO)
421 check_function_exists(fileno HAVE_FILENO)
422 check_function_exists(_commit HAVE__COMMIT)
423 check_function_exists(sigaction HAVE_SIGACTION)
424 check_function_exists(sysconf HAVE_SYSCONF)
425 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
426 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
427 check_function_exists(rsqrt HAVE_RSQRT)
428 check_function_exists(rsqrtf HAVE_RSQRTF)
429 check_function_exists(sqrtf HAVE_SQRTF)
431 include(CheckLibraryExists)
432 check_library_exists(m sqrt "" HAVE_LIBM)
433 check_library_exists(m cbrt "" HAVE_CBRT)
436 include(CheckTypeSize)
438 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
439 check_type_size("int" SIZEOF_INT)
440 check_type_size("long int" SIZEOF_LONG_INT)
441 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
442 check_type_size("off_t" SIZEOF_OFF_T)
443 check_type_size("void *" SIZEOF_VOIDP)
445 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
447 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
448 set(GMX_64_BIT FALSE)
449 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
451 # Check for some basic types that we *need*, so set these to int if they are not present
452 check_type_size(uid_t uid_t)
459 check_type_size(gid_t gid_t)
466 check_type_size(size_t size_t)
473 check_type_size(off_t off_t)
480 include(TestBigEndian)
481 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
486 ########################################################################
487 # Find external packages #
488 ########################################################################
489 SET(SHARED_LIBS_DEFAULT ON)
491 if(GMX_PREFER_STATIC_LIBS)
492 # On Linux .a is the static library suffix, on Mac OS X .lib can also
493 # be used, so we'll add both to the preference list.
494 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
495 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
496 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
497 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
498 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
499 set(SHARED_LIBS_DEFAULT OFF)
504 IF( WIN32 AND NOT CYGWIN)
505 SET(SHARED_LIBS_DEFAULT OFF) #becuase shared libs on Windows is still new - turning it off by default
506 if (NOT BUILD_SHARED_LIBS)
507 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
508 if(NOT GMX_PREFER_STATIC_LIBS)
509 message(WARNING "Shared system libraries requested, and static Gromacs libraries requested.")
512 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" OFF)
513 if(GMX_PREFER_STATIC_LIBS)
514 #this combination segfaults (illigal passing of file handles)
515 message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
517 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
518 set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
520 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
522 IF (GMX_PREFER_STATIC_LIBS)
523 #Only setting Debug and Release flags. Others configurations are current not used.
524 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
525 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
526 if(CMAKE_CXX_COMPILER_LOADED)
527 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
528 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
531 STRING(REPLACE /MT /MD CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
532 STRING(REPLACE /MT /MD CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
533 if(CMAKE_CXX_COMPILER_LOADED)
534 STRING(REPLACE /MT /MD CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
535 STRING(REPLACE /MT /MD CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
538 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
539 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
540 if(CMAKE_CXX_COMPILER_LOADED)
541 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
542 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
545 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
546 if(BUILD_SHARED_LIBS) #not sure why incremental building with shared libs doesn't work
547 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
548 SET(CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS} CACHE STRING "" FORCE)
553 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI)" ${SHARED_LIBS_DEFAULT})
555 option(GMX_GSL "Add support for gsl" OFF)
560 include_directories(${GSL_INCLUDE_DIR})
566 option(GMX_X11 "Use X window system" OFF)
569 # X11 includes/libraries are only set in the ngmx subdirectory!
576 set(THREAD_MPI_LIB thread_mpi)
578 tmpi_get_source_list(THREAD_MPI_SRC)
579 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
582 tmpi_get_source_list(THREAD_MPI_SRC NOMPI)
583 endif(GMX_THREAD_MPI)
586 set(CUDA_BUILD_EMULATION OFF)
587 find_package(CUDA 3.1 REQUIRED)
588 add_definitions(-DGMX_OPENMM)
589 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
590 set(CUDA_VERBOSE_BUILD ON)
596 # now that we have detected the dependencies, do the second configure pass
601 find_library(ACCELERATE_FRAMEWORK Accelerate)
602 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
609 if(WIN32 AND NOT CYGWIN)
610 set(GMX_NATIVE_WINDOWS 1)
613 # only bother with finding git and using version.h if the source is a git repo
614 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
616 # We need at least git v1.5.3 be able to parse git's date output. If not
617 # found or the version is too small, we can't generate version information.
620 # Find out the git version
621 if(GIT_FOUND AND NOT GIT_VERSION)
622 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
623 OUTPUT_VARIABLE _exec_out
624 OUTPUT_STRIP_TRAILING_WHITESPACE)
625 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
626 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
627 mark_as_advanced(GIT_VERSION)
630 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
631 message("No compatible git version found, won't be able to generate proper development version information.")
632 set(USE_VERSION_H OFF)
636 set(USE_VERSION_H OFF)
639 ########################################################################
640 # Generate development version info for cache
641 ########################################################################
642 # set(GEN_VERSION_INFO_INTERNAL "ON")
643 # include(gmxGenerateVersionString)
645 ########################################################################
646 # Our own GROMACS tests
647 ########################################################################
649 add_definitions( -DHAVE_CONFIG_H )
650 include_directories(${CMAKE_BINARY_DIR}/src)
651 include_directories(${CMAKE_BINARY_DIR}/include)
652 include_directories(${CMAKE_SOURCE_DIR}/include)
654 include(gmxTestInlineASM)
655 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
657 include(gmxSetBuildInformation)
658 gmx_set_build_information()
659 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
660 # The timestep counter headers do not include config.h
661 add_definitions(-DHAVE_RDTSCP)
662 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
664 include(gmxTestFloatFormat)
665 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
666 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
667 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
669 include(gmxTestLargeFiles)
670 gmx_test_large_files(GMX_LARGEFILES)
672 include(gmxTestSignal)
673 gmx_test_sigusr1(HAVE_SIGUSR1)
675 include(gmxTestInline)
676 gmx_test_inline(INLINE_KEYWORD)
678 include(gmxTestRestrict)
679 gmx_test_restrict(RESTRICT_KEYWORD)
681 include(gmxTestPipes)
682 gmx_test_pipes(HAVE_PIPES)
684 include(gmxTestIsfinite)
685 gmx_test_isfinite(HAVE_ISFINITE)
686 gmx_test__isfinite(HAVE__ISFINITE)
687 gmx_test__finite(HAVE__FINITE)
690 gmx_test_xdr(GMX_SYSTEM_XDR)
691 if(NOT GMX_SYSTEM_XDR)
692 set(GMX_INTERNAL_XDR 1)
693 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
694 endif(NOT GMX_SYSTEM_XDR)
696 # include avx test source, used if the AVX flags are set below
697 include(gmxTestAVXMaskload)
699 # Process nonbonded accelerated kernels settings
700 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
701 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
703 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
705 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
706 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
707 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
708 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
710 if (CMAKE_CXX_COMPILER_LOADED)
711 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
712 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
713 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
714 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
717 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
719 # Only test the include after we have tried to add the correct flag for SSE2 support
720 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
722 if(NOT HAVE_EMMINTRIN_H)
723 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
724 endif(NOT HAVE_EMMINTRIN_H)
726 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
727 # The user should not be able to set this orthogonally to the acceleration
729 if (NOT ACCELERATION_QUIETLY)
730 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
733 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
735 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
736 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
737 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
738 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
739 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
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 first.
742 if (GMX_NATIVE_WINDOWS)
743 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
744 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
746 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
748 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
750 if (CMAKE_CXX_COMPILER_LOADED)
751 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
752 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
753 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
754 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
755 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
756 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
757 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
758 # intrinsics when SSE2 support is enabled, so we try that instead.
759 if (GMX_NATIVE_WINDOWS)
760 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
762 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
765 # This must come after we have added the -msse4.1 flag on some platforms.
766 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
768 if(NOT HAVE_SMMINTRIN_H)
769 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
770 endif(NOT HAVE_SMMINTRIN_H)
772 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
773 # The user should not be able to set this orthogonally to the acceleration
774 set(GMX_X86_SSE4_1 1)
776 if (NOT ACCELERATION_QUIETLY)
777 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
780 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
782 # Set the AVX compiler flag for both these choices!
784 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
785 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
786 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
787 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
788 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
789 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
790 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
792 if (CMAKE_CXX_COMPILER_LOADED)
793 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
794 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
795 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
796 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
797 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
798 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
799 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
802 # Set the FMA4 flags (MSVC doesn't require any)
803 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
804 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
805 if (NOT GNU_FMA_CFLAG)
806 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
807 endif(NOT GNU_FMA_CFLAG)
808 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
809 # No big deal if we do not have xop, so no point yelling warnings about it.
810 if (CMAKE_CXX_COMPILER_LOADED)
811 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
812 if (NOT GNU_FMA_CXXFLAG)
813 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
814 endif (NOT GNU_FMA_CXXFLAG)
815 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
816 # No big deal if we do not have xop, so no point yelling warnings about it.
820 # Only test the header after we have tried to add the flag for AVX support
821 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
823 if(NOT HAVE_IMMINTRIN_H)
824 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
825 endif(NOT HAVE_IMMINTRIN_H)
827 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
828 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
829 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
830 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
832 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
836 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
837 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
838 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
840 # The user should not be able to set this orthogonally to the acceleration
841 set(GMX_X86_SSE4_1 1)
844 # But just enable one of the choices internally...
845 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
846 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
847 set(GMX_X86_AVX_128_FMA 1)
848 if (NOT ACCELERATION_QUIETLY)
849 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
852 # If we are not doing AVX_128, it must be AVX_256...
853 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
854 set(GMX_X86_AVX_256 1)
855 if (NOT ACCELERATION_QUIETLY)
856 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
860 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
861 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
862 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
864 elseif(${GMX_CPU_ACCELERATION} STREQUAL "BLUEGENE")
865 # GMX_CPU_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
866 if (NOT ACCELERATION_QUIETLY)
867 message(STATUS "Configuring for BlueGene")
870 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
871 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
872 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
873 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
874 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
875 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
876 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
877 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
878 # Access to /etc/passwd is not available on the back end of BlueGene,
879 # despite being detected by CMake. This can cause linker warnings
880 # about harmless things in src/gmxlib/string2.h.
882 # The automatic testing for endianness does not work for the BlueGene cross-compiler
883 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
884 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
885 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
886 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene")
887 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
888 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
890 # Process QM/MM Settings
891 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
892 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
893 set(GMX_QMMM_GAUSSIAN 1)
894 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
895 set(GMX_QMMM_MOPAC 1)
896 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
897 set(GMX_QMMM_GAMESS 1)
898 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
900 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
902 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
903 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
904 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
906 # Process FFT library settings - if not OpenMM build
907 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
910 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
917 if(GMX_BUILD_OWN_FFTW)
918 add_subdirectory(src/contrib/fftw)
920 find_package(FFTW COMPONENTS ${FFTW})
923 string(TOUPPER "${FFTW}" FFTW)
924 set(PKG_FFT "${${FFTW}_PKG}")
925 include_directories(${${FFTW}_INCLUDE_DIRS})
926 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
927 if(NOT ${FFTW}_FOUND)
928 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.")
933 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
934 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
937 if(NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND ${FFTW}_HAVE_AVX)
938 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
939 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
942 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
943 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
944 find_package(MKL REQUIRED)
945 include_directories(${MKL_INCLUDE_DIR})
946 set(FFT_LIBRARIES ${MKL_LIBRARIES})
947 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
952 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
953 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
954 # set(GMX_FFT_ACML 1)
955 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
956 MESSAGE(STATUS "Using internal FFT library - fftpack")
957 set(GMX_FFT_FFTPACK 1)
958 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
959 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
960 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
962 # enable threaded fftw3 if we've found it
963 if(FFTW3_THREADS OR FFTW3F_THREADS)
964 add_definitions(-DFFT5D_FFTW_THREADS)
967 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
968 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
969 # MKL has BLAS/LAPACK routines
970 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
971 if(GMX_EXTERNAL_BLAS)
973 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
975 set(BLAS_FIND_QUIETLY ON)
978 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
980 MESSAGE(STATUS "Using internal BLAS library")
981 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
984 endif(GMX_EXTERNAL_BLAS)
985 if(GMX_EXTERNAL_LAPACK)
987 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
988 else(GMX_LAPACK_USER)
989 set(LAPACK_FIND_QUIETLY ON)
992 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
994 MESSAGE(STATUS "Using internal LAPACK library")
995 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
997 endif(GMX_LAPACK_USER)
998 endif(GMX_EXTERNAL_LAPACK)
1000 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1001 mark_as_advanced(GMX_EXTERNAL_BLAS)
1003 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1005 if(GMX_LOAD_PLUGINS)
1006 if(CYGWIN OR NOT WIN32)
1007 # Native Windows does not have, nor need dlopen
1008 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1009 include(gmxTestdlopen)
1010 gmx_test_dlopen(HAVE_DLOPEN)
1013 # so, should we use plug-ins?
1014 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1017 "Found the ability to use plug-ins when building shared libaries, "
1018 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1021 if(NOT GMX_VMD_PLUGIN_PATH)
1024 set(GMX_USE_PLUGINS ON)
1025 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1026 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1030 endif(GMX_LOAD_PLUGINS)
1031 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1033 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1034 if(NOT CMAKE_CROSSCOMPILING)
1035 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1037 message(STATUS "Building the man pages is not available when "
1038 "cross-compiling the developer version from git")
1041 #make sure source package contains all man pages
1042 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1043 message(FATAL_ERROR "Man pages are missing from source package.")
1046 mark_as_advanced(GMX_BUILD_MANPAGES)
1048 # Math and thread libraries must often come after all others when linking...
1050 list(APPEND GMX_EXTRA_LIBRARIES m)
1054 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1055 "Path to swindirect.h")
1056 include_directories(${COREWRAP_INCLUDE_DIR})
1057 set_property(CACHE GMX_COOL_QUOTES VALUE OFF)
1060 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1061 # these are set after everything else
1062 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1063 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1065 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1066 "Flags used by the compiler during all build types" FORCE)
1067 if (CMAKE_CXX_COMPILER_LOADED)
1068 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1069 "Flags used by the compiler during all build types" FORCE)
1071 set(CMAKE_EXE_LINKER_FLAGS
1072 "${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1073 CACHE STRING "Linker flags for creating executables" FORCE)
1074 set(CMAKE_SHARED_LINKER_FLAGS
1075 "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1076 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1080 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1081 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1082 unset(OpenMP_C_FLAGS CACHE)
1083 unset(OpenMP_CXX_FLAGS CACHE)
1084 unset(OpenMP_LINKER_FLAGS CACHE)
1085 unset(OpenMP_SHARED_LINKER_FLAGS)
1087 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1089 ######################################
1090 # Output compiler and CFLAGS used
1091 ######################################
1092 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1093 if (CMAKE_CXX_COMPILER_LOADED)
1094 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1097 ########################################################################
1098 # Specify install locations and which subdirectories to process #
1099 ########################################################################
1100 if (GMX_USE_RELATIVE_INSTALL_PATH)
1101 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1102 mark_as_advanced(GMX_INSTALL_PREFIX)
1104 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1107 if ( NOT DEFINED GMXLIB )
1110 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1111 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1112 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1113 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1114 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1116 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1118 ##################################################################
1119 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1120 ##################################################################
1121 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1122 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1123 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1124 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1125 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1128 #COPYING file: Only necessary for binary distributions.
1129 #Simpler to always install.
1130 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1132 add_subdirectory(share)
1133 add_subdirectory(include)
1134 add_subdirectory(src)
1135 add_subdirectory(scripts)
1137 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1138 # Don't bother the user after the first configure pass.
1139 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1140 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1141 unset(CUDA_NOTFOUND_AUTO)
1142 unset(CUDA_NOTFOUND_MESSAGE)
1144 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1146 #######################
1148 #######################
1150 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1151 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1153 ###########################
1154 ADD_CUSTOM_TARGET(uninstall
1155 "${CMAKE_COMMAND}" -P
1156 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1157 ###########################
1159 ########################################################################
1161 ########################################################################
1164 mark_as_advanced(BUILD_TESTING)
1167 add_subdirectory(tests)