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 "4.6.1-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 ${CUSTOM_VERSION_STRING})
65 endif (CUSTOM_VERSION_STRING)
67 # It is a bit irritating, but this has to be set separately for now!
68 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
69 SET(CPACK_PACKAGE_VERSION_MINOR "6")
70 SET(CPACK_PACKAGE_VERSION_PATCH "1")
72 # The numerical gromacs version. It is 40600 for 4.6.0.
73 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
75 "${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 "${TMP_HOSTNAME}" CACHE INTERNAL
135 "Hostname of the machine where the cache was generated.")
138 ########################################################################
139 # User input options - enable C++ - before any CXX flags are changed #
140 ########################################################################
142 # decide on GPU settings based on user-settings and GPU/CUDA detection
143 include(gmxManageGPU)
145 option(GMX_FORCE_CXX "Enable C++ compilation even if not necessary" OFF)
146 mark_as_advanced(GMX_FORCE_CXX)
148 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
149 mark_as_advanced(GMX_COOL_QUOTES)
151 if(GMX_GPU OR GMX_FORCE_CXX)
154 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
156 ########################################################################
157 # User input options #
158 ########################################################################
159 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
160 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
161 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
162 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
163 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
164 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
165 mark_as_advanced(GMX_FAHCORE)
167 include(gmxDetectAcceleration)
168 if(NOT DEFINED GMX_CPU_ACCELERATION)
169 if(CMAKE_CROSSCOMPILING)
170 if("${CMAKE_SYSTEM_NAME}" MATCHES "BlueGeneQ")
171 set(GMX_SUGGESTED_CPU_ACCELERATION "IBM_QPX")
173 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, IBM_QPX")
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 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
215 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
217 ######################################################################
219 # These need to be done early (before further tests).
220 #####################################################################
222 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
223 # are used with permission from CMake v2.8.9 so that GROMACS can detect
224 # invalid options with the Intel Compilers.
225 # These files should be removed from the source tree when a CMake version that
226 # includes the features in question becomes required for building GROMACS.
227 include(CheckCCompilerFlag)
228 if(CMAKE_CXX_COMPILER_LOADED)
229 include(CheckCXXCompilerFlag)
232 # Get compiler version information, needs to be done early as check that depend
233 # on compiler verison follow below.
234 include(gmxGetCompilerInfo)
235 get_compiler_version()
237 # First exclude compilers known to not work with OpenMP although claim to support it:
238 # gcc 4.2.1 and gcc-llvm 4.2.1 (also claims to be 4.2.1) on Mac OS X
239 # This fixes redmine 900 and needs to run before OpenMP flags are set below.
240 if (CMAKE_SYSTEM_NAME STREQUAL "Darwin" AND
241 (CMAKE_COMPILER_IS_GNUCC AND C_COMPILER_VERSION AND C_COMPILER_VERSION VERSION_LESS 4.3))
242 message(STATUS "OpenMP multithreading not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled")
243 set(GMX_OPENMP OFF CACHE BOOL
244 "OpenMP multithreading not not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled!" FORCE)
247 # OpenMP check must come before other CFLAGS!
251 # CMake on Windows doesn't support linker flags passed to target_link_libraries
252 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
253 if(NOT (WIN32 AND NOT CYGWIN))
254 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
255 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
256 set(OpenMP_SHARED_LINKER_FLAGS "")
258 # Only set a linker flag if the user didn't set them manually
259 if(NOT DEFINED OpenMP_LINKER_FLAGS)
260 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
262 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
263 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
269 "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.")
270 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
278 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
279 # Detect here whether applying a workaround is needed and will apply it later
280 # on the affected files.
281 include(gmxGCC44O3BugWorkaround)
282 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
284 # clang 3.0 is buggy for some unknown reason detected during adding
285 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
286 # that is, we should replace these tests with a compiler feature test,
287 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
289 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
290 # the compiler version for us. So we need a manual check for clang 3.0.
291 include(gmxDetectClang30)
292 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
293 if(COMPILER_IS_CLANG_3_0)
294 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
297 if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
298 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.")
301 ########################################################################
302 # Set up binary and library suffixing
303 ########################################################################
304 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
305 set(GMX_LIBS_SUFFIX ""
306 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
307 if (GMX_DEFAULT_SUFFIX)
308 set(GMX_BINARY_SUFFIX "")
309 set(GMX_LIBS_SUFFIX "")
311 set(GMX_BINARY_SUFFIX "_mpi")
312 set(GMX_LIBS_SUFFIX "_mpi")
315 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
316 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
318 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
319 if (NOT SUFFIX_QUIETLY)
320 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
321 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
322 endif (NOT SUFFIX_QUIETLY)
323 else(GMX_DEFAULT_SUFFIX)
324 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
325 if (NOT SUFFIX_QUIETLY)
326 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
327 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
328 endif (NOT SUFFIX_QUIETLY)
329 endif(GMX_DEFAULT_SUFFIX)
330 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
334 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
336 if(GMX_SOFTWARE_INVSQRT)
337 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
338 endif(GMX_SOFTWARE_INVSQRT)
342 ########################################################################
343 # Basic system tests (standard libraries, headers, functions, types) #
344 ########################################################################
345 include(CheckIncludeFiles)
346 check_include_files(string.h HAVE_STRING_H)
347 check_include_files(math.h HAVE_MATH_H)
348 check_include_files(limits.h HAVE_LIMITS_H)
349 check_include_files(memory.h HAVE_MEMORY_H)
350 check_include_files(unistd.h HAVE_UNISTD_H)
351 check_include_files(direct.h HAVE_DIRECT_H)
352 check_include_files(pwd.h HAVE_PWD_H)
353 check_include_files(stdint.h HAVE_STDINT_H)
354 check_include_files(stdlib.h HAVE_STDLIB_H)
355 check_include_files(pthread.h HAVE_PTHREAD_H)
356 check_include_files(dirent.h HAVE_DIRENT_H)
357 check_include_files(inttypes.h HAVE_INTTYPES_H)
358 check_include_files(regex.h HAVE_REGEX_H)
359 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
360 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
361 check_include_files(sys/time.h HAVE_SYS_TIME_H)
362 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
363 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
364 check_include_files(io.h HAVE_IO_H)
365 check_include_files(sched.h HAVE_SCHED_H)
367 include(CheckFunctionExists)
368 check_function_exists(strcasecmp HAVE_STRCASECMP)
369 check_function_exists(strdup HAVE_STRDUP)
370 check_function_exists(vprintf HAVE_VPRINTF)
371 check_function_exists(memcmp HAVE_MEMCMP)
372 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
373 check_function_exists(memalign HAVE_MEMALIGN)
374 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
375 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
376 check_function_exists(isnan HAVE_ISNAN)
377 check_function_exists(_isnan HAVE__ISNAN)
378 check_function_exists(fsync HAVE_FSYNC)
379 check_function_exists(_fileno HAVE__FILENO)
380 check_function_exists(fileno HAVE_FILENO)
381 check_function_exists(_commit HAVE__COMMIT)
382 check_function_exists(sigaction HAVE_SIGACTION)
383 check_function_exists(sysconf HAVE_SYSCONF)
384 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
385 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
386 check_function_exists(rsqrt HAVE_RSQRT)
387 check_function_exists(rsqrtf HAVE_RSQRTF)
388 check_function_exists(sqrtf HAVE_SQRTF)
390 include(CheckLibraryExists)
391 check_library_exists(m sqrt "" HAVE_LIBM)
392 check_library_exists(m cbrt "" HAVE_CBRT)
395 include(CheckTypeSize)
397 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
398 check_type_size("int" SIZEOF_INT)
399 check_type_size("long int" SIZEOF_LONG_INT)
400 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
401 check_type_size("off_t" SIZEOF_OFF_T)
402 check_type_size("void *" SIZEOF_VOIDP)
404 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
406 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
407 set(GMX_64_BIT FALSE)
408 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
410 # Check for some basic types that we *need*, so set these to int if they are not present
411 check_type_size(uid_t uid_t)
418 check_type_size(gid_t gid_t)
425 check_type_size(size_t size_t)
432 check_type_size(off_t off_t)
439 include(TestBigEndian)
440 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
443 if(APPLE OR CYGWIN OR ${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD")
444 # Maybe Solaris should be here? Patch this if you know!
445 SET(SHARED_LIBS_DEFAULT ON)
446 elseif(WIN32 OR ${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
447 # Support for shared libs on native Windows is a bit new. Its
448 # default might change later if/when we sort things out. Also,
449 # Cray should go here. What variable value can detect it?
450 SET(SHARED_LIBS_DEFAULT OFF)
452 message(STATUS "Defaulting to building static libraries")
453 SET(SHARED_LIBS_DEFAULT OFF)
456 # Management of GROMACS options for specific toolchains should go
457 # here. Because the initial settings for some of the main options have
458 # already happened, but things like library detection and MPI compiler
459 # feature detection have not, the docstrings for any over-rides of
460 # GROMACS defaults or user settings will make sense. Also, any
461 # toolchain-related reasons for choosing whether to detect various
462 # things can be sorted out now, before the detection takes place.
463 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
464 include(gmxManageBlueGene)
467 if(UNIX AND GMX_PREFER_STATIC_LIBS AND SHARED_LIBS_DEFAULT)
468 if(BUILD_SHARED_LIBS)
469 # Warn the user about the combination. But don't overwrite the request.
470 message(WARNING "Searching for static libraries requested, and building shared Gromacs libraries requested. This might cause problems linking later.")
471 elseif(NOT DEFINED BUILD_SHARED_LIBS)
472 # Change default to OFF. Don't warn if it's already off.
473 message(WARNING "Searching for static libraries requested, so the GROMACS libraries will also be built statically (BUILD_SHARED_LIBS=OFF)")
474 set(SHARED_LIBS_DEFAULT OFF)
478 # By now, all tool chains should have spoken up if they care about
479 # the setting of SHARED_LIBS_DEFAULT.
480 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI, or on some HPC systems)" ${SHARED_LIBS_DEFAULT})
482 ########################################################################
483 #Process MPI settings
484 ########################################################################
485 include(gmxManageMPI)
487 ########################################################################
488 # Find external packages #
489 ########################################################################
490 if(UNIX AND GMX_PREFER_STATIC_LIBS)
491 # On Linux .a is the static library suffix, on Mac OS X .lib can also
492 # be used, so we'll add both to the preference list.
493 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
496 IF( WIN32 AND NOT CYGWIN)
497 if (NOT BUILD_SHARED_LIBS)
498 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
499 if(NOT GMX_PREFER_STATIC_LIBS)
500 message(WARNING "Shared system libraries requested, and static Gromacs libraries requested.")
503 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" OFF)
504 if(GMX_PREFER_STATIC_LIBS)
505 #this combination segfaults (illigal passing of file handles)
506 message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
508 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
509 set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
511 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
513 IF (GMX_PREFER_STATIC_LIBS)
514 #Only setting Debug and Release flags. Others configurations are current not used.
515 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
516 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
517 if(CMAKE_CXX_COMPILER_LOADED)
518 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
519 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
522 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
523 if(BUILD_SHARED_LIBS) #not sure why incremental building with shared libs doesn't work
524 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
529 option(GMX_GSL "Add support for gsl" OFF)
534 include_directories(${GSL_INCLUDE_DIR})
540 option(GMX_X11 "Use X window system" OFF)
543 # X11 includes/libraries are only set in the ngmx subdirectory!
550 set(THREAD_MPI_LIB thread_mpi)
552 tmpi_get_source_list(THREAD_MPI_SRC)
553 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
556 tmpi_get_source_list(THREAD_MPI_SRC NOMPI)
557 endif(GMX_THREAD_MPI)
560 # now that we have detected the dependencies, do the second configure pass
565 find_library(ACCELERATE_FRAMEWORK Accelerate)
566 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
573 if(WIN32 AND NOT CYGWIN)
574 set(GMX_NATIVE_WINDOWS 1)
577 # only bother with finding git and using version.h if the source is a git repo
578 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
580 # We need at least git v1.5.3 be able to parse git's date output. If not
581 # found or the version is too small, we can't generate version information.
584 # Find out the git version
585 if(GIT_FOUND AND NOT GIT_VERSION)
586 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
587 OUTPUT_VARIABLE _exec_out
588 OUTPUT_STRIP_TRAILING_WHITESPACE)
589 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
590 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
591 mark_as_advanced(GIT_VERSION)
594 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
595 message("No compatible git version found, won't be able to generate proper development version information.")
596 set(USE_VERSION_H OFF)
600 set(USE_VERSION_H OFF)
603 ########################################################################
604 # Generate development version info for cache
605 ########################################################################
606 # set(GEN_VERSION_INFO_INTERNAL "ON")
607 # include(gmxGenerateVersionString)
609 ########################################################################
610 # Our own GROMACS tests
611 ########################################################################
613 add_definitions( -DHAVE_CONFIG_H )
614 include_directories(${CMAKE_BINARY_DIR}/src)
615 include_directories(${CMAKE_BINARY_DIR}/include)
616 include_directories(${CMAKE_SOURCE_DIR}/include)
618 include(gmxTestInlineASM)
619 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
621 include(gmxSetBuildInformation)
622 gmx_set_build_information()
623 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
624 # The timestep counter headers do not include config.h
625 add_definitions(-DHAVE_RDTSCP)
626 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
628 include(gmxTestFloatFormat)
629 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
630 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
631 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
633 include(gmxTestLargeFiles)
634 gmx_test_large_files(GMX_LARGEFILES)
636 include(gmxTestSignal)
637 gmx_test_sigusr1(HAVE_SIGUSR1)
639 include(gmxTestInline)
640 gmx_test_inline(INLINE_KEYWORD)
642 include(gmxTestRestrict)
643 gmx_test_restrict(RESTRICT_KEYWORD)
645 include(gmxTestPipes)
646 gmx_test_pipes(HAVE_PIPES)
648 include(gmxTestIsfinite)
649 gmx_test_isfinite(HAVE_ISFINITE)
650 gmx_test__isfinite(HAVE__ISFINITE)
651 gmx_test__finite(HAVE__FINITE)
654 gmx_test_xdr(GMX_SYSTEM_XDR)
655 if(NOT GMX_SYSTEM_XDR)
656 set(GMX_INTERNAL_XDR 1)
657 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
658 endif(NOT GMX_SYSTEM_XDR)
660 # include avx test source, used if the AVX flags are set below
661 include(gmxTestAVXMaskload)
663 # Process nonbonded accelerated kernels settings
665 # Note that for the backward-compatible x86 SIMD architectures, the
666 # GMX_CPU_ACCELERATION determines the maximum level of the instruction
667 # set used (e.g. GMX_CPU_ACCLERATION=SSE4.1 implies
668 # SSE2). Accordingly, there are a set of CMake variables
669 # GMX_<arch>_<feature-set> that are exported to the C code to specify
670 # CPU features that should be used. This means that the logic for
671 # requiring such backward compatibility is all located here.
672 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
673 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
675 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
677 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
678 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
679 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
680 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
682 if (CMAKE_CXX_COMPILER_LOADED)
683 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
684 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
685 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
686 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
689 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
691 # Only test the include after we have tried to add the correct flag for SSE2 support
692 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
694 if(NOT HAVE_EMMINTRIN_H)
695 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
696 endif(NOT HAVE_EMMINTRIN_H)
698 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
699 # The user should not be able to set this orthogonally to the acceleration
701 if (NOT ACCELERATION_QUIETLY)
702 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
705 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
707 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
708 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
709 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
710 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
711 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
712 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
713 # intrinsics when SSE2 support is enabled, so we try that instead first.
714 if (GMX_NATIVE_WINDOWS)
715 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
716 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
718 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
720 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
722 if (CMAKE_CXX_COMPILER_LOADED)
723 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
724 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
725 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
726 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
727 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
728 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
729 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
730 # intrinsics when SSE2 support is enabled, so we try that instead.
731 if (GMX_NATIVE_WINDOWS)
732 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
734 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
737 # This must come after we have added the -msse4.1 flag on some platforms.
738 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
740 if(NOT HAVE_SMMINTRIN_H)
741 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
742 endif(NOT HAVE_SMMINTRIN_H)
744 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
745 # The user should not be able to set this orthogonally to the acceleration
746 set(GMX_X86_SSE4_1 1)
748 if (NOT ACCELERATION_QUIETLY)
749 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
752 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
754 # Set the AVX compiler flag for both these choices!
756 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
757 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
758 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
759 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
760 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
761 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
762 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
764 if (CMAKE_CXX_COMPILER_LOADED)
765 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
766 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
767 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
768 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
769 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
770 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
771 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
774 # Set the FMA4 flags (MSVC doesn't require any)
775 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
776 if (${CMAKE_COMPILER_ID} MATCHES "Clang")
777 message(FATAL_ERROR "Clang up to at least version 3.2 produces incorrect code for AVX_128_FMA. Sorry, but you will have to select a different compiler or acceleration.")
779 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
780 if (NOT GNU_FMA_CFLAG)
781 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
782 endif(NOT GNU_FMA_CFLAG)
783 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
784 # No big deal if we do not have xop, so no point yelling warnings about it.
785 if (CMAKE_CXX_COMPILER_LOADED)
786 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
787 if (NOT GNU_FMA_CXXFLAG)
788 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
789 endif (NOT GNU_FMA_CXXFLAG)
790 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
791 # No big deal if we do not have xop, so no point yelling warnings about it.
795 # Only test the header after we have tried to add the flag for AVX support
796 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
798 if(NOT HAVE_IMMINTRIN_H)
799 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
800 endif(NOT HAVE_IMMINTRIN_H)
802 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
803 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
804 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
805 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
807 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
811 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
812 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
813 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
815 # The user should not be able to set this orthogonally to the acceleration
816 set(GMX_X86_SSE4_1 1)
819 # But just enable one of the choices internally...
820 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
821 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
822 set(GMX_X86_AVX_128_FMA 1)
823 if (NOT ACCELERATION_QUIETLY)
824 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
827 # If we are not doing AVX_128, it must be AVX_256...
828 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
829 set(GMX_X86_AVX_256 1)
830 if (NOT ACCELERATION_QUIETLY)
831 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
835 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
836 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
837 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
839 elseif(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
841 if (CMAKE_C_COMPILER_ID MATCHES "XL")
842 GMX_TEST_CFLAG(XLC_BLUEGENEQ_CFLAG "-qarch=qp -qtune=qp" ACCELERATION_C_FLAGS)
843 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
844 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c"
845 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
847 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
850 if (CMAKE_CXX_COMPILER_ID MATCHES "XL" AND CMAKE_CXX_COMPILER_LOADED)
851 GMX_TEST_CXXFLAG(XLC_BLUEGENEQ_CXXFLAG "-qarch=qp -qtune=qp" ACCELERATION_CXX_FLAGS)
852 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
854 COMPILE_DEFINITIONS "${ACCELERATION_CXX_FLAGS")
856 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
861 message(WARNING "IBM QPX acceleration was selected and could be compiled, but the accelerated kernels are not yet available.")
862 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
864 message(FATAL_ERROR "Cannot compile IBM QPX intrinsics without the XL compiler. If you are compiling for BlueGene/Q, use 'cmake .. -DCMAKE_TOOLCHAIN_FILE=BlueGeneQ-static-XL-C' to set up the tool chain.")
867 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
868 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX")
869 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
870 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
872 # Process QM/MM Settings
873 string(TOUPPER ${GMX_QMMM_PROGRAM} GMX_QMMM_PROGRAM)
874 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
875 set(GMX_QMMM_GAUSSIAN 1)
876 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
877 set(GMX_QMMM_MOPAC 1)
878 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
879 set(GMX_QMMM_GAMESS 1)
880 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
882 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
884 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
885 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
886 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
888 # Process FFT library settings
889 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
892 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
899 if(GMX_BUILD_OWN_FFTW)
900 add_subdirectory(src/contrib/fftw)
902 find_package(FFTW COMPONENTS ${FFTW})
905 string(TOUPPER "${FFTW}" FFTW)
906 set(PKG_FFT "${${FFTW}_PKG}")
907 include_directories(${${FFTW}_INCLUDE_DIRS})
908 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
909 if(NOT ${FFTW}_FOUND)
910 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.")
915 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
916 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
919 if(NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND ${FFTW}_HAVE_AVX)
920 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
921 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
924 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
925 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
926 find_package(MKL REQUIRED)
927 include_directories(${MKL_INCLUDE_DIR})
928 set(FFT_LIBRARIES ${MKL_LIBRARIES})
929 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
934 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
935 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
936 # set(GMX_FFT_ACML 1)
937 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
938 MESSAGE(STATUS "Using internal FFT library - fftpack")
939 set(GMX_FFT_FFTPACK 1)
940 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
941 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
942 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
944 # enable threaded fftw3 if we've found it
945 if(FFTW3_THREADS OR FFTW3F_THREADS)
946 add_definitions(-DFFT5D_FFTW_THREADS)
949 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
950 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
951 # MKL has BLAS/LAPACK routines
952 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
953 if(GMX_EXTERNAL_BLAS)
955 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
957 set(BLAS_FIND_QUIETLY ON)
960 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
962 MESSAGE(STATUS "Using internal BLAS library")
963 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
966 endif(GMX_EXTERNAL_BLAS)
967 if(GMX_EXTERNAL_LAPACK)
969 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
970 else(GMX_LAPACK_USER)
971 set(LAPACK_FIND_QUIETLY ON)
974 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
976 MESSAGE(STATUS "Using internal LAPACK library")
977 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
979 endif(GMX_LAPACK_USER)
980 endif(GMX_EXTERNAL_LAPACK)
982 mark_as_advanced(GMX_EXTERNAL_LAPACK)
983 mark_as_advanced(GMX_EXTERNAL_BLAS)
985 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
988 if(CYGWIN OR NOT WIN32)
989 # Native Windows does not have, nor need dlopen
990 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
991 include(gmxTestdlopen)
992 gmx_test_dlopen(HAVE_DLOPEN)
995 # so, should we use plug-ins?
996 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
999 "Found the ability to use plug-ins when building shared libaries, "
1000 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1003 if(NOT GMX_VMD_PLUGIN_PATH)
1006 set(GMX_USE_PLUGINS ON)
1007 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1008 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1012 endif(GMX_LOAD_PLUGINS)
1013 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1015 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1016 if(NOT CMAKE_CROSSCOMPILING)
1017 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1019 message(STATUS "Building the man pages is not available when "
1020 "cross-compiling the developer version from git")
1023 #make sure source package contains all man pages
1024 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1025 message(FATAL_ERROR "Man pages are missing from source package.")
1028 mark_as_advanced(GMX_BUILD_MANPAGES)
1030 # Math and thread libraries must often come after all others when linking...
1032 list(APPEND GMX_EXTRA_LIBRARIES m)
1036 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1037 "Path to swindirect.h")
1038 include_directories(${COREWRAP_INCLUDE_DIR})
1039 set_property(CACHE GMX_COOL_QUOTES VALUE OFF)
1042 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1043 # these are set after everything else
1044 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
1045 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_C_FLAGS}")
1046 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_CXX_FLAGS}")
1047 set(CMAKE_EXE_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
1048 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
1050 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
1051 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CFLAGS}")
1052 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
1053 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
1054 if(CMAKE_CXX_COMPILER_LOADED)
1055 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CXXFLAGS}")
1056 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
1057 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
1059 message("CMAKE_EXE_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1060 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1064 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1065 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1066 unset(OpenMP_C_FLAGS CACHE)
1067 unset(OpenMP_CXX_FLAGS CACHE)
1068 unset(OpenMP_LINKER_FLAGS CACHE)
1069 unset(OpenMP_SHARED_LINKER_FLAGS)
1071 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1073 ######################################
1074 # Output compiler and CFLAGS used
1075 ######################################
1076 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1077 if (CMAKE_CXX_COMPILER_LOADED)
1078 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1081 ########################################################################
1082 # Specify install locations and which subdirectories to process #
1083 ########################################################################
1084 if (GMX_USE_RELATIVE_INSTALL_PATH)
1085 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1086 mark_as_advanced(GMX_INSTALL_PREFIX)
1088 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1091 if ( NOT DEFINED GMXLIB )
1094 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1095 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1096 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1097 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1098 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1100 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1102 ##################################################################
1103 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1104 ##################################################################
1105 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1106 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1107 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1108 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1109 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1112 #COPYING file: Only necessary for binary distributions.
1113 #Simpler to always install.
1114 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1116 add_subdirectory(share)
1117 add_subdirectory(include)
1118 add_subdirectory(src)
1119 add_subdirectory(scripts)
1121 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1122 # Don't bother the user after the first configure pass.
1123 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1124 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1125 unset(CUDA_NOTFOUND_AUTO)
1126 unset(CUDA_NOTFOUND_MESSAGE)
1128 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1130 #######################
1132 #######################
1134 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1135 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1137 ###########################
1138 ADD_CUSTOM_TARGET(uninstall
1139 "${CMAKE_COMMAND}" -P
1140 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1141 ###########################
1143 ########################################################################
1145 ########################################################################
1148 mark_as_advanced(BUILD_TESTING)
1149 #gmxtests target builds all binaries required for running gmxtest
1150 add_custom_target(gmxtests DEPENDS grompp mdrun pdb2gmx gmxcheck editconf)
1153 add_subdirectory(tests)
1154 if(REGRESSIONTEST_PATH)
1155 #check target builds all to run tests and the runs tests
1156 add_custom_target(check COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure)
1157 add_dependencies(check gmxtests)
1159 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.")