2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2012,2013, 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 "4.6.6-dev")
60 # The version number of the regressiontest tarball against which this
61 # git branch can be tested. Normally, this will be the version of the
62 # last patch release. Comment the next line out for branches leading
63 # to a major/minor release.
64 set(REGRESSIONTEST_VERSION "4.6.5")
65 set(CUSTOM_VERSION_STRING ""
66 CACHE STRING "Custom version string (if empty, use hard-coded default)")
67 mark_as_advanced(CUSTOM_VERSION_STRING)
68 if (CUSTOM_VERSION_STRING)
69 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
70 endif (CUSTOM_VERSION_STRING)
72 # It is a bit irritating, but this has to be set separately for now!
73 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
74 SET(CPACK_PACKAGE_VERSION_MINOR "6")
75 SET(CPACK_PACKAGE_VERSION_PATCH "1")
77 # The numerical gromacs version. It is 40600 for 4.6.0.
78 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
80 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
81 if(CPACK_PACKAGE_VERSION_PATCH)
83 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
86 # The API version tracks the numerical Gromacs version (for now).
87 # It is potentially different from the Gromacs version in the future, if
88 # the programs/libraries diverge from the presumably more stable API.
89 # The #define GMX_API_VERSION in version.h is set to this value to
90 # provide backward compatibility of software written against the Gromacs API.
91 set(API_VERSION ${NUM_VERSION})
93 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
94 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
97 include(gmxBuildTypeReference)
99 if(NOT CMAKE_BUILD_TYPE)
100 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
101 endif(NOT CMAKE_BUILD_TYPE)
105 set(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.")
106 mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH)
108 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
109 set(CPACK_PACKAGE_VENDOR "gromacs.org")
110 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
111 if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
112 set(CPACK_SET_DESTDIR "ON")
114 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
115 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
116 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
117 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
118 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
119 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
120 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
121 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
123 #must come after all cpack settings!
126 ########################################################################
127 # Check and warn if cache generated on a different host is being reused
128 ########################################################################
130 execute_process(COMMAND hostname
131 OUTPUT_VARIABLE TMP_HOSTNAME
132 OUTPUT_STRIP_TRAILING_WHITESPACE)
133 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
135 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
136 is being reused! This could lead to inconsitencies; therefore, it is
137 recommended to regenerate the cache!")
139 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
140 "Hostname of the machine where the cache was generated.")
143 ########################################################################
144 # User input options - enable C++ - before any CXX flags are changed #
145 ########################################################################
147 # decide on GPU settings based on user-settings and GPU/CUDA detection
148 include(gmxManageGPU)
150 option(GMX_FORCE_CXX "Enable C++ compilation even if not necessary" OFF)
151 mark_as_advanced(GMX_FORCE_CXX)
153 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
154 mark_as_advanced(GMX_COOL_QUOTES)
156 if(GMX_GPU OR GMX_FORCE_CXX OR GMX_OPENMM)
159 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
161 ########################################################################
162 # User input options #
163 ########################################################################
164 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
165 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
166 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
167 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
168 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
169 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
170 mark_as_advanced(GMX_FAHCORE)
172 if(NOT DEFINED GMX_CPU_ACCELERATION AND NOT CMAKE_CROSSCOMPILING)
173 include(gmxDetectAcceleration)
174 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
177 # Detect the architecture the compiler is targetting, detect
178 # acceleration possibilities on that hardware, suggest an acceleration
179 # to use if none is specified, and populate the cache option for CPU
181 include(gmxDetectTargetArchitecture)
182 gmx_detect_target_architecture()
183 include(gmxDetectAcceleration)
184 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
185 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
186 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX, Sparc64_HPC_ACE")
188 set(GMX_FFT_LIBRARY "fftw3"
189 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
190 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)
191 mark_as_advanced(GMX_BUILD_OWN_FFTW)
192 option(GMX_DISABLE_FFTW_MEASURE
193 "Do not optimize FFTW setups (not needed with SSE)" OFF)
194 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
195 set(GMX_QMMM_PROGRAM "none"
196 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
197 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
198 mark_as_advanced(GMX_BROKEN_CALLOC)
199 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
200 mark_as_advanced(GMX_MPI_IN_PLACE)
201 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
202 mark_as_advanced(GMX_LOAD_PLUGINS)
204 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
206 option(USE_VERSION_H "Generate development version string/information" ON)
207 mark_as_advanced(USE_VERSION_H)
209 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)
212 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)
213 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
216 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
217 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
219 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
220 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
222 ######################################################################
224 # These need to be done early (before further tests).
225 #####################################################################
227 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
228 # are used with permission from CMake v2.8.9 so that GROMACS can detect
229 # invalid options with the Intel Compilers.
230 # These files should be removed from the source tree when a CMake version that
231 # includes the features in question becomes required for building GROMACS.
232 include(CheckCCompilerFlag)
233 if(CMAKE_CXX_COMPILER_LOADED)
234 include(CheckCXXCompilerFlag)
237 # Get compiler version information, needs to be done early as check that depend
238 # on compiler verison follow below.
239 include(gmxGetCompilerInfo)
240 get_compiler_version()
242 # First exclude compilers known to not work with OpenMP although claim to support it:
243 # gcc 4.2.1 and gcc-llvm 4.2.1 (also claims to be 4.2.1) on Mac OS X
244 # This fixes redmine 900 and needs to run before OpenMP flags are set below.
245 if (CMAKE_SYSTEM_NAME STREQUAL "Darwin" AND
246 (CMAKE_COMPILER_IS_GNUCC AND C_COMPILER_VERSION AND C_COMPILER_VERSION VERSION_LESS 4.3))
247 message(STATUS "OpenMP multithreading not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled")
248 set(GMX_OPENMP OFF CACHE BOOL
249 "OpenMP multithreading not not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled!" FORCE)
252 # OpenMP check must come before other CFLAGS!
256 # CMake on Windows doesn't support linker flags passed to target_link_libraries
257 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
258 if(NOT (WIN32 AND NOT CYGWIN))
259 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
260 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
261 set(OpenMP_SHARED_LINKER_FLAGS "")
263 # Only set a linker flag if the user didn't set them manually
264 if(NOT DEFINED OpenMP_LINKER_FLAGS)
265 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
267 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
268 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
274 "The compiler you are using does not support OpenMP parallelism. This might hurt your performance a lot, in particular with GPUs. Try using a more recent version, or a different compiler. For now, we are proceeding by turning off OpenMP.")
275 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
283 # This variable should be used for additional compiler flags which are not
284 # generated in gmxCFlags nor are acceleration or MPI related.
285 set(EXTRA_C_FLAGS "")
287 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
288 # Detect here whether applying a workaround is needed and will apply it later
289 # on the affected files.
290 include(gmxGCC44O3BugWorkaround)
291 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
293 # clang 3.0 is buggy for some unknown reason detected during adding
294 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
295 # that is, we should replace these tests with a compiler feature test,
296 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
298 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
299 # the compiler version for us. So we need a manual check for clang 3.0.
300 include(gmxDetectClang30)
301 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
302 if(COMPILER_IS_CLANG_3_0)
303 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
306 # clang <=3.2 contains a bug that causes incorrect code to be generated for the
307 # vfmaddps instruction and therefore the bug is triggered with AVX_128_FMA.
308 # (see: http://llvm.org/bugs/show_bug.cgi?id=15040).
309 # We can work around this by not using the integrated assembler (except on OS X
310 # which has an outdated assembler that does not support AVX instructions).
311 if (${CMAKE_C_COMPILER_ID} MATCHES "Clang" AND C_COMPILER_VERSION VERSION_LESS "3.3")
312 set(GMX_USE_CLANG_FMA_BUG_WORKAROUND TRUE)
315 if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
316 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.")
319 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_LESS "12.0.0")
320 message(WARNING "Intel compilers before 12.0.0 are not routinely tested, so there may be problems. Version 11.1 with SSE4.1 is known to produce incorrect results. It is highly recommended to use a more up-to-date compiler. If you choose to use this version, make sure you run the regressiontests.")
325 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
327 if(GMX_SOFTWARE_INVSQRT)
328 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
329 endif(GMX_SOFTWARE_INVSQRT)
333 ########################################################################
334 # Basic system tests (standard libraries, headers, functions, types) #
335 ########################################################################
336 include(CheckIncludeFiles)
337 check_include_files(string.h HAVE_STRING_H)
338 check_include_files(math.h HAVE_MATH_H)
339 check_include_files(limits.h HAVE_LIMITS_H)
340 check_include_files(memory.h HAVE_MEMORY_H)
341 check_include_files(unistd.h HAVE_UNISTD_H)
342 check_include_files(direct.h HAVE_DIRECT_H)
343 check_include_files(pwd.h HAVE_PWD_H)
344 check_include_files(stdint.h HAVE_STDINT_H)
345 check_include_files(stdlib.h HAVE_STDLIB_H)
346 check_include_files(pthread.h HAVE_PTHREAD_H)
347 check_include_files(dirent.h HAVE_DIRENT_H)
348 check_include_files(inttypes.h HAVE_INTTYPES_H)
349 check_include_files(regex.h HAVE_REGEX_H)
350 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
351 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
352 check_include_files(sys/time.h HAVE_SYS_TIME_H)
353 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
354 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
355 check_include_files(io.h HAVE_IO_H)
356 check_include_files(sched.h HAVE_SCHED_H)
358 include(CheckFunctionExists)
359 check_function_exists(strcasecmp HAVE_STRCASECMP)
360 check_function_exists(strdup HAVE_STRDUP)
361 check_function_exists(vprintf HAVE_VPRINTF)
362 check_function_exists(memcmp HAVE_MEMCMP)
363 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
364 check_function_exists(memalign HAVE_MEMALIGN)
365 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
366 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
367 check_function_exists(isnan HAVE_ISNAN)
368 check_function_exists(_isnan HAVE__ISNAN)
369 check_function_exists(fsync HAVE_FSYNC)
370 check_function_exists(_fileno HAVE__FILENO)
371 check_function_exists(fileno HAVE_FILENO)
372 check_function_exists(_commit HAVE__COMMIT)
373 check_function_exists(sigaction HAVE_SIGACTION)
374 check_function_exists(sysconf HAVE_SYSCONF)
375 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
376 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
377 check_function_exists(rsqrt HAVE_RSQRT)
378 check_function_exists(rsqrtf HAVE_RSQRTF)
379 check_function_exists(sqrtf HAVE_SQRTF)
381 include(CheckLibraryExists)
382 check_library_exists(m sqrt "" HAVE_LIBM)
383 check_library_exists(m cbrt "" HAVE_CBRT)
386 include(CheckTypeSize)
388 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
389 check_type_size("int" SIZEOF_INT)
390 check_type_size("long int" SIZEOF_LONG_INT)
391 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
392 check_type_size("off_t" SIZEOF_OFF_T)
393 check_type_size("void *" SIZEOF_VOIDP)
395 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
397 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
398 set(GMX_64_BIT FALSE)
399 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
401 # Check for some basic types that we *need*, so set these to int if they are not present
402 check_type_size(uid_t uid_t)
409 check_type_size(gid_t gid_t)
416 check_type_size(size_t size_t)
423 check_type_size(off_t off_t)
430 include(TestBigEndian)
431 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
434 if(APPLE OR CYGWIN OR ${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD")
435 # Maybe Solaris should be here? Patch this if you know!
436 SET(SHARED_LIBS_DEFAULT ON)
437 elseif(WIN32 OR ${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
438 # Support for shared libs on native Windows is a bit new. Its
439 # default might change later if/when we sort things out. Also,
440 # Cray should go here. What variable value can detect it?
441 SET(SHARED_LIBS_DEFAULT OFF)
443 message(STATUS "Defaulting to building static libraries")
444 SET(SHARED_LIBS_DEFAULT OFF)
447 # Management of GROMACS options for specific toolchains should go
448 # here. Because the initial settings for some of the main options have
449 # already happened, but things like library detection and MPI compiler
450 # feature detection have not, the docstrings for any over-rides of
451 # GROMACS defaults or user settings will make sense. Also, any
452 # toolchain-related reasons for choosing whether to detect various
453 # things can be sorted out now, before the detection takes place.
454 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
455 include(gmxManageBlueGene)
458 if(UNIX AND GMX_PREFER_STATIC_LIBS AND SHARED_LIBS_DEFAULT)
459 if(BUILD_SHARED_LIBS)
460 # Warn the user about the combination. But don't overwrite the request.
461 message(WARNING "Searching for static libraries requested, and building shared Gromacs libraries requested. This might cause problems linking later.")
462 elseif(NOT DEFINED BUILD_SHARED_LIBS)
463 # Change default to OFF. Don't warn if it's already off.
464 message(WARNING "Searching for static libraries requested, so the GROMACS libraries will also be built statically (BUILD_SHARED_LIBS=OFF)")
465 set(SHARED_LIBS_DEFAULT OFF)
469 # By now, all tool chains should have spoken up if they care about
470 # the setting of SHARED_LIBS_DEFAULT.
471 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI, or on some HPC systems)" ${SHARED_LIBS_DEFAULT})
473 ########################################################################
474 #Process MPI settings
475 ########################################################################
476 include(gmxManageMPI)
478 ########################################################################
479 # Find external packages #
480 ########################################################################
481 if(UNIX AND GMX_PREFER_STATIC_LIBS)
482 # On Linux .a is the static library suffix, on Mac OS X .lib can also
483 # be used, so we'll add both to the preference list.
484 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
487 IF( WIN32 AND NOT CYGWIN)
488 if (NOT BUILD_SHARED_LIBS)
489 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
490 if(NOT GMX_PREFER_STATIC_LIBS)
491 message(WARNING "Shared system libraries requested, and static Gromacs libraries requested.")
494 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" OFF)
495 if(GMX_PREFER_STATIC_LIBS)
496 #this combination segfaults (illigal passing of file handles)
497 message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
499 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
500 set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
502 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
504 IF (GMX_PREFER_STATIC_LIBS)
505 #Only setting Debug and Release flags. Others configurations are current not used.
506 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
507 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
508 if(CMAKE_CXX_COMPILER_LOADED)
509 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
510 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
513 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
514 if(BUILD_SHARED_LIBS) #not sure why incremental building with shared libs doesn't work
515 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
520 option(GMX_GSL "Add support for gsl" OFF)
525 include_directories(${GSL_INCLUDE_DIR})
531 option(GMX_X11 "Use X window system" OFF)
534 # X11 includes/libraries are only set in the ngmx subdirectory!
536 message(WARNING "X11 include files and/or libraries were not found. Will not build the GROMACS X11-binaries, such as ngmx")
541 set(THREAD_MPI_LIB thread_mpi)
542 # Enable core threading facilities
543 tmpi_enable_core("${CMAKE_SOURCE_DIR}/include")
544 # Enable tMPI C++ support
547 # enable MPI functions
549 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
551 endif(GMX_THREAD_MPI)
552 tmpi_get_source_list(THREAD_MPI_SRC)
555 # now that we have detected the dependencies, do the second configure pass
563 if(WIN32 AND NOT CYGWIN)
564 set(GMX_NATIVE_WINDOWS 1)
567 # only bother with finding git and using version.h if the source is a git repo
568 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
570 # We need at least git v1.5.3 be able to parse git's date output. If not
571 # found or the version is too small, we can't generate version information.
574 # Find out the git version
575 if(GIT_FOUND AND NOT GIT_VERSION)
576 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
577 OUTPUT_VARIABLE _exec_out
578 OUTPUT_STRIP_TRAILING_WHITESPACE)
579 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
580 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
581 mark_as_advanced(GIT_VERSION)
584 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
585 message("No compatible git version found, won't be able to generate proper development version information.")
586 set(USE_VERSION_H OFF)
590 set(USE_VERSION_H OFF)
593 ########################################################################
594 # Generate development version info for cache
595 ########################################################################
596 # set(GEN_VERSION_INFO_INTERNAL "ON")
597 # include(gmxGenerateVersionString)
599 ########################################################################
600 # Our own GROMACS tests
601 ########################################################################
603 add_definitions( -DHAVE_CONFIG_H )
604 include_directories(${CMAKE_BINARY_DIR}/src)
605 include_directories(${CMAKE_BINARY_DIR}/include)
606 include_directories(${CMAKE_SOURCE_DIR}/include)
608 include(gmxTestInlineASM)
609 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
611 include(gmxSetBuildInformation)
612 gmx_set_build_information()
614 # - the build system's CPU supports it
615 # - the acceleration is set to AVX as all AVX-capable CPUs support AVX (which
616 # at this point means that the user set it).
617 # Note: it's better to not use the later set value of GMX_CPU_ACCELERATION because
618 # it reflects the system's capability of both compiling and running AVX code.
619 # TODO: After merge with 5.0 one could implement a cache variable dependency
620 # such that GMX_USE_RDTSCP can change if GMX_CPU_ACCELERATION is changed to AVX
621 # after the first cmake pass.
622 if (BUILD_CPU_FEATURES MATCHES "rdtscp" OR GMX_CPU_ACCELERATION MATCHES "AVX")
623 set(GMX_USE_RDTSCP_DEFAULT_VALUE ON)
625 set(GMX_USE_RDTSCP_DEFAULT_VALUE OFF)
627 option(GMX_USE_RDTSCP "Use RDTSCP for better CPU-based timers (available on recent x86 CPUs; might need to be off when compiling for heterogeneous environments)" ${GMX_USE_RDTSCP_DEFAULT_VALUE})
628 mark_as_advanced(GMX_USE_RDTSCP)
630 # The timestep counter headers do not include config.h
631 add_definitions(-DHAVE_RDTSCP)
634 include(gmxTestFloatFormat)
635 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
636 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
637 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
639 include(gmxTestLargeFiles)
640 gmx_test_large_files(GMX_LARGEFILES)
642 include(gmxTestSignal)
643 gmx_test_sigusr1(HAVE_SIGUSR1)
645 include(gmxTestInline)
646 gmx_test_inline(INLINE_KEYWORD)
648 include(gmxTestRestrict)
649 gmx_test_restrict(RESTRICT_KEYWORD)
651 include(gmxTestPipes)
652 gmx_test_pipes(HAVE_PIPES)
654 include(gmxTestIsfinite)
655 gmx_test_isfinite(HAVE_ISFINITE)
656 gmx_test__isfinite(HAVE__ISFINITE)
657 gmx_test__finite(HAVE__FINITE)
660 gmx_test_xdr(GMX_SYSTEM_XDR)
661 if(NOT GMX_SYSTEM_XDR)
662 set(GMX_INTERNAL_XDR 1)
663 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
664 endif(NOT GMX_SYSTEM_XDR)
666 # include avx test source, used if the AVX flags are set below
667 include(gmxTestAVXMaskload)
669 # Process nonbonded accelerated kernels settings
671 # Note that for the backward-compatible x86 SIMD architectures, the
672 # GMX_CPU_ACCELERATION determines the maximum level of the instruction
673 # set used (e.g. GMX_CPU_ACCLERATION=SSE4.1 implies
674 # SSE2). Accordingly, there are a set of CMake variables
675 # GMX_<arch>_<feature-set> that are exported to the C code to specify
676 # CPU features that should be used. This means that the logic for
677 # requiring such backward compatibility is all located here.
678 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
679 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
681 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
683 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
684 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
685 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
686 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
688 if (CMAKE_CXX_COMPILER_LOADED)
689 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
690 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
691 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
692 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
695 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
697 # Only test the include after we have tried to add the correct flag for SSE2 support
698 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
700 if(NOT HAVE_EMMINTRIN_H)
701 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
702 endif(NOT HAVE_EMMINTRIN_H)
704 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
705 # The user should not be able to set this orthogonally to the acceleration
707 if (NOT ACCELERATION_QUIETLY)
708 message(STATUS "Enabling SSE2 Gromacs acceleration")
711 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
713 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
714 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
715 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
716 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
717 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
718 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
719 # intrinsics when SSE2 support is enabled, so we try that instead first.
720 if (GMX_NATIVE_WINDOWS)
721 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
722 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
724 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
726 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
728 if (CMAKE_CXX_COMPILER_LOADED)
729 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
730 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
731 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
732 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
733 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
734 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
735 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
736 # intrinsics when SSE2 support is enabled, so we try that instead.
737 if (GMX_NATIVE_WINDOWS)
738 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
740 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
743 # This must come after we have added the -msse4.1 flag on some platforms.
744 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
746 if(NOT HAVE_SMMINTRIN_H)
747 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
748 endif(NOT HAVE_SMMINTRIN_H)
750 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
751 # The user should not be able to set this orthogonally to the acceleration
752 set(GMX_X86_SSE4_1 1)
754 if (NOT ACCELERATION_QUIETLY)
755 message(STATUS "Enabling SSE4.1 Gromacs acceleration")
758 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_EQUAL "11.1")
759 message(FATAL_ERROR "You are using Intel compiler version 11.1, and that compiler is known to produce incorrect results with SSE4.1 acceleration. You need to use another compiler (e.g. icc 12 or newer) or different acceleration (probably slower simulations).")
761 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
763 # Set the AVX compiler flag for both these choices!
765 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
766 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
767 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
768 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
769 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
770 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance) giving the -DGMX_CPU_ACCELERATION=SSE4.1 to cmake.")
771 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
773 if (CMAKE_CXX_COMPILER_LOADED)
774 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
775 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
776 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
777 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
778 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
779 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance) giving the -DGMX_CPU_ACCELERATION=SSE4.1 to cmake.")
780 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
783 # Set the FMA4 flags (MSVC doesn't require any)
784 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
785 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
786 if (NOT GNU_FMA_CFLAG)
787 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
788 endif(NOT GNU_FMA_CFLAG)
789 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
790 # No big deal if we do not have xop, so no point yelling warnings about it.
791 if (CMAKE_CXX_COMPILER_LOADED)
792 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
793 if (NOT GNU_FMA_CXXFLAG)
794 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
795 endif (NOT GNU_FMA_CXXFLAG)
796 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
797 # No big deal if we do not have xop, so no point yelling warnings about it.
801 # Only test the header after we have tried to add the flag for AVX support
802 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
804 if(NOT HAVE_IMMINTRIN_H)
805 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
806 endif(NOT HAVE_IMMINTRIN_H)
808 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
809 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
810 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
811 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
813 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
817 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
818 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
819 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
821 # The user should not be able to set this orthogonally to the acceleration
822 set(GMX_X86_SSE4_1 1)
825 # But just enable one of the choices internally...
826 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
827 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
828 set(GMX_X86_AVX_128_FMA 1)
829 if (NOT ACCELERATION_QUIETLY)
830 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add)")
833 # We don't have the full compiler version string yet (BUILD_C_COMPILER),
834 # so we can't distinguish vanilla and Apple clang, but catering for AMD
835 # hackintoshes is not worth the effort.
836 if (APPLE AND ${CMAKE_C_COMPILER_ID} STREQUAL "Clang")
837 message(WARNING "Due to a known compiler bug, Clang up to version 3.2 (and Apple Clang up to version 4.1) produces incorrect code with AVX_128_FMA acceleration. As we can not work around this bug on OS X, you will have to select a different compiler or CPU acceleration.")
840 if (GMX_USE_CLANG_FMA_BUG_WORKAROUND)
841 # we assume that we have an external assembler that supports AVX
842 message(STATUS "Clang ${C_COMPILER_VERSION} detected, enabling FMA bug workaround")
843 set(EXTRA_C_FLAGS "${EXTRA_C_FLAGS} -no-integrated-as")
847 # If we are not doing AVX_128, it must be AVX_256...
848 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
849 set(GMX_X86_AVX_256 1)
850 if (NOT ACCELERATION_QUIETLY)
851 message(STATUS "Enabling 256-bit AVX Gromacs acceleration")
855 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
856 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
857 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
859 elseif(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
860 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
861 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c")
864 message(WARNING "IBM QPX acceleration was selected. This will work, but SIMD-accelerated kernels are only available for the Verlet cut-off scheme. The plain C kernels that are used for the group cut-off scheme kernels will be slow, so please consider using the Verlet cut-off scheme.")
865 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
867 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics. If you are compiling for BlueGene/Q with the XL compilers, use 'cmake .. -DCMAKE_TOOLCHAIN_FILE=Platform/BlueGeneQ-static-XL-C' to set up the tool chain.")
869 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SPARC64_HPC_ACE")
870 set(GMX_CPU_ACCELERATION_SPARC64_HPC_ACE 1)
871 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
872 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX, Sparc64_HPC_ACE")
873 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
874 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
876 # Process QM/MM Settings
877 string(TOUPPER ${GMX_QMMM_PROGRAM} GMX_QMMM_PROGRAM)
878 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
879 set(GMX_QMMM_GAUSSIAN 1)
880 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
881 set(GMX_QMMM_MOPAC 1)
882 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
883 set(GMX_QMMM_GAMESS 1)
884 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
886 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
888 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
889 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
890 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
892 # Process FFT library settings
893 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
896 set(MKL_LIBRARIES_FORMAT_DESCRIPTION "Use full paths to library files, in the right order, and separated by semicolons.")
897 set(MKL_LIBRARIES "" CACHE STRING "List of libraries for linking to MKL. Only used with GMX_FFT_LIBRARY=mkl. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}")
898 set(MKL_INCLUDE_DIR "" CACHE PATH "Path to mkl.h (non-inclusive). Only used with GMX_FFT_LIBRARY=mkl.")
899 mark_as_advanced(FORCE MKL_LIBRARIES)
900 mark_as_advanced(FORCE MKL_INCLUDE_DIR)
901 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
908 if(GMX_BUILD_OWN_FFTW)
909 add_subdirectory(src/contrib/fftw)
911 find_package(FFTW COMPONENTS ${FFTW})
914 string(TOUPPER "${FFTW}" FFTW)
915 if(NOT ${FFTW}_FOUND)
916 MESSAGE(FATAL_ERROR "Cannot find FFTW 3 (with correct precision - libfftw3f for single-precision GROMACS or libfftw3 for double-precision GROMACS). Either choose the right precision, choose another FFT(W) library (-DGMX_FFT_LIBRARY), enable the advanced option to let GROMACS build FFTW 3 for you (-DGMX_BUILD_OWN_FFTW=ON) , or use the really slow GROMACS built-in fftpack library (-DGMX_FFT_LIBRARY=fftpack).")
919 set(PKG_FFT "${${FFTW}_PKG}")
920 include_directories(${${FFTW}_INCLUDE_DIRS})
921 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
924 if ((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND NOT ${FFTW}_HAVE_SIMD)
925 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
928 if((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND ${FFTW}_HAVE_AVX)
929 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
930 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
933 if(NOT "${GMX_FFT_LIBRARY}" STREQUAL "${GMX_FFT_LIBRARY_PREVIOUS_VALUE}")
934 MESSAGE(STATUS "Using external FFT library - FFTW3")
936 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
937 # Intel 11 and up makes life somewhat easy if you just want to use
938 # all their stuff. It's not easy if you only want some of their
940 if (CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_GREATER "11")
941 # The next line takes care of everything for MKL
943 set(FFT_LINKER_FLAGS "/Qmkl=sequential")
945 set(FFT_LINKER_FLAGS "-mkl=sequential")
947 # Some versions of icc require this in order that mkl.h can be
948 # found at compile time.
949 set(EXTRA_C_FLAGS "${EXTRA_C_FLAGS} ${FFT_LINKER_FLAGS}")
951 set(MKL_ERROR_MESSAGE "Make sure you have configured your compiler so that ${FFT_LINKER_FLAGS} will work.")
953 # The user will have to provide the set of magic libraries in
954 # MKL_LIBRARIES, which we cache (non-advanced), so that they
955 # don't have to keep specifying it, and can easily see that
956 # CMake is still using that information.
957 set(MKL_LIBRARIES "${MKL_LIBRARIES}" CACHE STRING "User-specified libraries for linking to MKL")
958 mark_as_advanced(CLEAR MKL_LIBRARIES)
959 include_directories(${MKL_INCLUDE_DIR})
960 mark_as_advanced(CLEAR MKL_INCLUDE_DIR)
961 set(FFT_LIBRARIES "${MKL_LIBRARIES}")
962 set(MKL_ERROR_MESSAGE "The include path to mkl.h in MKL_INCLUDE_DIR, and the link libraries in MKL_LIBRARIES=${MKL_LIBRARIES} need to match what the MKL documentation says you need for your system. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}")
963 # Convert the semi-colon separated list to a list of
964 # command-line linker arguments so that code using our
965 # pkgconfig setup can use it.
966 string(REGEX REPLACE ";" " " PKG_FFT_LIBS "${MKL_LIBRARIES}")
969 # Check MKL works. If we were in a non-global scope, we wouldn't
970 # have to play nicely.
971 set(old_CMAKE_REQUIRED_FLAGS "${CMAKE_REQUIRED_FLAGS}")
972 set(CMAKE_REQUIRED_FLAGS "${FFT_LINKER_FLAGS}")
973 set(old_CMAKE_REQUIRED_LIBRARIES "${CMAKE_REQUIRED_LIBRARIES}")
974 set(CMAKE_REQUIRED_LIBRARIES "${FFT_LIBRARIES}")
976 check_function_exists(DftiCreateDescriptor TEST_MKL)
978 set(CMAKE_REQUIRED_FLAGS "${old_CMAKE_REQUIRED_FLAGS}")
979 set(CMAKE_REQUIRED_LIBRARIES "${old_CMAKE_REQUIRED_LIBRARIES}")
982 # Hack to help the user vary MKL settings until they work.
983 # TODO Make this logic more useful.
984 unset(TEST_MKL CACHE)
985 message(FATAL_ERROR "Linking with MKL was requested, but was not successful. ${MKL_ERROR_MESSAGE}")
988 # Set variables to signal that we have MKL available and should use it for FFTs.
992 if(NOT "${GMX_FFT_LIBRARY}" STREQUAL "${GMX_FFT_LIBRARY_PREVIOUS_VALUE}")
993 MESSAGE(STATUS "Using external FFT library - Intel MKL")
996 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
997 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
998 # set(GMX_FFT_ACML 1)
999 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
1000 set(GMX_FFT_FFTPACK 1)
1001 if(NOT "${GMX_FFT_LIBRARY}" STREQUAL "${GMX_FFT_LIBRARY_PREVIOUS_VALUE}")
1002 MESSAGE(STATUS "Using internal FFT library - fftpack")
1004 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
1005 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
1006 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
1007 set(GMX_FFT_LIBRARY_PREVIOUS_VALUE ${GMX_FFT_LIBRARY} CACHE INTERNAL "Previous value for GMX_FFT_LIBRARY, so that we can detect when it changes.")
1009 # enable threaded fftw3 if we've found it
1010 if(FFTW3_THREADS OR FFTW3F_THREADS)
1011 add_definitions(-DFFT5D_FFTW_THREADS)
1014 include(gmxManageLinearAlgebraLibraries)
1016 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1018 if(GMX_LOAD_PLUGINS)
1019 if(CYGWIN OR NOT WIN32)
1020 # Native Windows does not have, nor need dlopen
1021 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1022 include(gmxTestdlopen)
1023 gmx_test_dlopen(HAVE_DLOPEN)
1026 # so, should we use plug-ins?
1027 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1030 "Found the ability to use plug-ins when building shared libaries, "
1031 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1034 if(NOT GMX_VMD_PLUGIN_PATH)
1037 set(GMX_USE_PLUGINS ON)
1038 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1039 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1043 endif(GMX_LOAD_PLUGINS)
1044 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1046 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1047 if(NOT CMAKE_CROSSCOMPILING)
1048 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1050 message(STATUS "Building the man pages is not available when "
1051 "cross-compiling the developer version from git")
1054 #make sure source package contains all man pages
1055 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1056 message(FATAL_ERROR "Man pages are missing from source package.")
1059 mark_as_advanced(GMX_BUILD_MANPAGES)
1061 # Math and thread libraries must often come after all others when linking...
1063 list(APPEND GMX_EXTRA_LIBRARIES m)
1065 if (${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
1066 check_library_exists(mass_simd atan2f4 "" HAVE_MASS_SIMD)
1068 list(APPEND GMX_EXTRA_LIBRARIES mass_simd)
1070 message(FATAL_ERROR "Could not link to the SIMD version of the IBM MASS library. Please adjust your CMAKE_PREFIX_PATH to contain it")
1075 option(GMX_NACL "Configure for Native Client builds" OFF)
1077 list(APPEND GMX_EXTRA_LIBRARIES nosys)
1078 set(GMX_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -lnosys")
1080 set(GMX_NO_RENAME 1)
1082 mark_as_advanced(GMX_NACL)
1085 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1086 "Path to swindirect.h")
1087 include_directories(${COREWRAP_INCLUDE_DIR})
1088 set_property(CACHE GMX_COOL_QUOTES PROPERTY VALUE OFF)
1091 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1092 # these are set after everything else
1093 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
1094 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
1095 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_CXX_FLAGS}")
1096 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
1097 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
1099 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
1100 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
1101 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
1102 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
1103 if(CMAKE_CXX_COMPILER_LOADED)
1104 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CXXFLAGS}")
1105 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
1106 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
1108 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
1109 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1113 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1114 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1115 unset(OpenMP_C_FLAGS CACHE)
1116 unset(OpenMP_CXX_FLAGS CACHE)
1117 unset(OpenMP_LINKER_FLAGS CACHE)
1118 unset(OpenMP_SHARED_LINKER_FLAGS)
1120 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1122 ######################################
1123 # Output compiler and CFLAGS used
1124 ######################################
1125 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1126 if (CMAKE_CXX_COMPILER_LOADED)
1127 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1130 get_cuda_compiler_info(CUDA_NVCC_COMPILER_INFO CUDA_NVCC_COMPILER_FLAGS)
1134 ########################################################################
1135 # Specify install locations and which subdirectories to process #
1136 ########################################################################
1137 if (GMX_USE_RELATIVE_INSTALL_PATH)
1138 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1139 mark_as_advanced(GMX_INSTALL_PREFIX)
1141 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1144 if ( NOT DEFINED GMXLIB )
1147 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1148 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1149 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1150 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1151 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1153 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1155 ########################################################################
1156 # Set up binary and library suffixing
1157 ########################################################################
1158 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
1159 set(GMX_LIBS_SUFFIX ""
1160 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
1161 if (GMX_DEFAULT_SUFFIX)
1162 set(GMX_BINARY_SUFFIX "")
1163 set(GMX_LIBS_SUFFIX "")
1165 set(GMX_BINARY_SUFFIX "_mpi")
1166 set(GMX_LIBS_SUFFIX "_mpi")
1169 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
1170 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
1172 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
1173 if (NOT SUFFIX_QUIETLY)
1174 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
1175 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
1176 endif (NOT SUFFIX_QUIETLY)
1177 else(GMX_DEFAULT_SUFFIX)
1178 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
1179 if (NOT SUFFIX_QUIETLY)
1180 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
1181 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
1182 endif (NOT SUFFIX_QUIETLY)
1183 endif(GMX_DEFAULT_SUFFIX)
1184 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
1186 ##################################################################
1187 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1188 ##################################################################
1189 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1190 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1191 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1192 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1193 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1196 #COPYING file: Only necessary for binary distributions.
1197 #Simpler to always install.
1198 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1200 add_subdirectory(share)
1201 add_subdirectory(include)
1202 add_subdirectory(src)
1203 add_subdirectory(scripts)
1205 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1206 # Don't bother the user after the first configure pass.
1207 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1208 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1209 unset(CUDA_NOTFOUND_AUTO)
1210 unset(CUDA_NOTFOUND_MESSAGE)
1212 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1214 #######################
1216 #######################
1218 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1219 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1221 ###########################
1222 ADD_CUSTOM_TARGET(uninstall
1223 "${CMAKE_COMMAND}" -P
1224 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1225 ###########################
1227 ########################################################################
1229 ########################################################################
1232 mark_as_advanced(BUILD_TESTING)
1233 #gmxtests target builds all binaries required for running gmxtest
1234 add_custom_target(gmxtests DEPENDS grompp mdrun pdb2gmx gmxcheck editconf)
1237 add_subdirectory(tests)
1238 if(REGRESSIONTEST_PATH)
1239 #check target builds all to run tests and the runs tests
1240 add_custom_target(check COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure)
1241 add_dependencies(check gmxtests)
1243 add_custom_target(check COMMAND ${CMAKE_COMMAND} -E echo "WARNING: No tests are run. Running the tests requires either of the cmake variables REGRESSIONTEST_PATH or REGRESSIONTEST_DOWNLOAD to be set.")