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 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_LESS "12.0.0")
302 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.")
305 ########################################################################
306 # Set up binary and library suffixing
307 ########################################################################
308 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
309 set(GMX_LIBS_SUFFIX ""
310 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
311 if (GMX_DEFAULT_SUFFIX)
312 set(GMX_BINARY_SUFFIX "")
313 set(GMX_LIBS_SUFFIX "")
315 set(GMX_BINARY_SUFFIX "_mpi")
316 set(GMX_LIBS_SUFFIX "_mpi")
319 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
320 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
322 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
323 if (NOT SUFFIX_QUIETLY)
324 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
325 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
326 endif (NOT SUFFIX_QUIETLY)
327 else(GMX_DEFAULT_SUFFIX)
328 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
329 if (NOT SUFFIX_QUIETLY)
330 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
331 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
332 endif (NOT SUFFIX_QUIETLY)
333 endif(GMX_DEFAULT_SUFFIX)
334 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
338 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
340 if(GMX_SOFTWARE_INVSQRT)
341 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
342 endif(GMX_SOFTWARE_INVSQRT)
346 ########################################################################
347 # Basic system tests (standard libraries, headers, functions, types) #
348 ########################################################################
349 include(CheckIncludeFiles)
350 check_include_files(string.h HAVE_STRING_H)
351 check_include_files(math.h HAVE_MATH_H)
352 check_include_files(limits.h HAVE_LIMITS_H)
353 check_include_files(memory.h HAVE_MEMORY_H)
354 check_include_files(unistd.h HAVE_UNISTD_H)
355 check_include_files(direct.h HAVE_DIRECT_H)
356 check_include_files(pwd.h HAVE_PWD_H)
357 check_include_files(stdint.h HAVE_STDINT_H)
358 check_include_files(stdlib.h HAVE_STDLIB_H)
359 check_include_files(pthread.h HAVE_PTHREAD_H)
360 check_include_files(dirent.h HAVE_DIRENT_H)
361 check_include_files(inttypes.h HAVE_INTTYPES_H)
362 check_include_files(regex.h HAVE_REGEX_H)
363 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
364 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
365 check_include_files(sys/time.h HAVE_SYS_TIME_H)
366 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
367 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
368 check_include_files(io.h HAVE_IO_H)
369 check_include_files(sched.h HAVE_SCHED_H)
371 include(CheckFunctionExists)
372 check_function_exists(strcasecmp HAVE_STRCASECMP)
373 check_function_exists(strdup HAVE_STRDUP)
374 check_function_exists(vprintf HAVE_VPRINTF)
375 check_function_exists(memcmp HAVE_MEMCMP)
376 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
377 check_function_exists(memalign HAVE_MEMALIGN)
378 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
379 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
380 check_function_exists(isnan HAVE_ISNAN)
381 check_function_exists(_isnan HAVE__ISNAN)
382 check_function_exists(fsync HAVE_FSYNC)
383 check_function_exists(_fileno HAVE__FILENO)
384 check_function_exists(fileno HAVE_FILENO)
385 check_function_exists(_commit HAVE__COMMIT)
386 check_function_exists(sigaction HAVE_SIGACTION)
387 check_function_exists(sysconf HAVE_SYSCONF)
388 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
389 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
390 check_function_exists(rsqrt HAVE_RSQRT)
391 check_function_exists(rsqrtf HAVE_RSQRTF)
392 check_function_exists(sqrtf HAVE_SQRTF)
394 include(CheckLibraryExists)
395 check_library_exists(m sqrt "" HAVE_LIBM)
396 check_library_exists(m cbrt "" HAVE_CBRT)
399 include(CheckTypeSize)
401 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
402 check_type_size("int" SIZEOF_INT)
403 check_type_size("long int" SIZEOF_LONG_INT)
404 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
405 check_type_size("off_t" SIZEOF_OFF_T)
406 check_type_size("void *" SIZEOF_VOIDP)
408 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
410 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
411 set(GMX_64_BIT FALSE)
412 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
414 # Check for some basic types that we *need*, so set these to int if they are not present
415 check_type_size(uid_t uid_t)
422 check_type_size(gid_t gid_t)
429 check_type_size(size_t size_t)
436 check_type_size(off_t off_t)
443 include(TestBigEndian)
444 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
447 if(APPLE OR CYGWIN OR ${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD")
448 # Maybe Solaris should be here? Patch this if you know!
449 SET(SHARED_LIBS_DEFAULT ON)
450 elseif(WIN32 OR ${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
451 # Support for shared libs on native Windows is a bit new. Its
452 # default might change later if/when we sort things out. Also,
453 # Cray should go here. What variable value can detect it?
454 SET(SHARED_LIBS_DEFAULT OFF)
456 message(STATUS "Defaulting to building static libraries")
457 SET(SHARED_LIBS_DEFAULT OFF)
460 # Management of GROMACS options for specific toolchains should go
461 # here. Because the initial settings for some of the main options have
462 # already happened, but things like library detection and MPI compiler
463 # feature detection have not, the docstrings for any over-rides of
464 # GROMACS defaults or user settings will make sense. Also, any
465 # toolchain-related reasons for choosing whether to detect various
466 # things can be sorted out now, before the detection takes place.
467 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
468 include(gmxManageBlueGene)
471 if(UNIX AND GMX_PREFER_STATIC_LIBS AND SHARED_LIBS_DEFAULT)
472 if(BUILD_SHARED_LIBS)
473 # Warn the user about the combination. But don't overwrite the request.
474 message(WARNING "Searching for static libraries requested, and building shared Gromacs libraries requested. This might cause problems linking later.")
475 elseif(NOT DEFINED BUILD_SHARED_LIBS)
476 # Change default to OFF. Don't warn if it's already off.
477 message(WARNING "Searching for static libraries requested, so the GROMACS libraries will also be built statically (BUILD_SHARED_LIBS=OFF)")
478 set(SHARED_LIBS_DEFAULT OFF)
482 # By now, all tool chains should have spoken up if they care about
483 # the setting of SHARED_LIBS_DEFAULT.
484 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI, or on some HPC systems)" ${SHARED_LIBS_DEFAULT})
486 ########################################################################
487 #Process MPI settings
488 ########################################################################
489 include(gmxManageMPI)
491 ########################################################################
492 # Find external packages #
493 ########################################################################
494 if(UNIX AND GMX_PREFER_STATIC_LIBS)
495 # On Linux .a is the static library suffix, on Mac OS X .lib can also
496 # be used, so we'll add both to the preference list.
497 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
500 IF( WIN32 AND NOT CYGWIN)
501 if (NOT BUILD_SHARED_LIBS)
502 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
503 if(NOT GMX_PREFER_STATIC_LIBS)
504 message(WARNING "Shared system libraries requested, and static Gromacs libraries requested.")
507 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" OFF)
508 if(GMX_PREFER_STATIC_LIBS)
509 #this combination segfaults (illigal passing of file handles)
510 message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
512 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
513 set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
515 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
517 IF (GMX_PREFER_STATIC_LIBS)
518 #Only setting Debug and Release flags. Others configurations are current not used.
519 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
520 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
521 if(CMAKE_CXX_COMPILER_LOADED)
522 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
523 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
526 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
527 if(BUILD_SHARED_LIBS) #not sure why incremental building with shared libs doesn't work
528 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
533 option(GMX_GSL "Add support for gsl" OFF)
538 include_directories(${GSL_INCLUDE_DIR})
544 option(GMX_X11 "Use X window system" OFF)
547 # X11 includes/libraries are only set in the ngmx subdirectory!
554 set(THREAD_MPI_LIB thread_mpi)
556 tmpi_get_source_list(THREAD_MPI_SRC)
557 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
560 tmpi_get_source_list(THREAD_MPI_SRC NOMPI)
561 endif(GMX_THREAD_MPI)
564 # now that we have detected the dependencies, do the second configure pass
569 find_library(ACCELERATE_FRAMEWORK Accelerate)
570 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
577 if(WIN32 AND NOT CYGWIN)
578 set(GMX_NATIVE_WINDOWS 1)
581 # only bother with finding git and using version.h if the source is a git repo
582 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
584 # We need at least git v1.5.3 be able to parse git's date output. If not
585 # found or the version is too small, we can't generate version information.
588 # Find out the git version
589 if(GIT_FOUND AND NOT GIT_VERSION)
590 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
591 OUTPUT_VARIABLE _exec_out
592 OUTPUT_STRIP_TRAILING_WHITESPACE)
593 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
594 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
595 mark_as_advanced(GIT_VERSION)
598 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
599 message("No compatible git version found, won't be able to generate proper development version information.")
600 set(USE_VERSION_H OFF)
604 set(USE_VERSION_H OFF)
607 ########################################################################
608 # Generate development version info for cache
609 ########################################################################
610 # set(GEN_VERSION_INFO_INTERNAL "ON")
611 # include(gmxGenerateVersionString)
613 ########################################################################
614 # Our own GROMACS tests
615 ########################################################################
617 add_definitions( -DHAVE_CONFIG_H )
618 include_directories(${CMAKE_BINARY_DIR}/src)
619 include_directories(${CMAKE_BINARY_DIR}/include)
620 include_directories(${CMAKE_SOURCE_DIR}/include)
622 include(gmxTestInlineASM)
623 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
625 include(gmxSetBuildInformation)
626 gmx_set_build_information()
627 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
628 # The timestep counter headers do not include config.h
629 add_definitions(-DHAVE_RDTSCP)
630 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
632 include(gmxTestFloatFormat)
633 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
634 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
635 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
637 include(gmxTestLargeFiles)
638 gmx_test_large_files(GMX_LARGEFILES)
640 include(gmxTestSignal)
641 gmx_test_sigusr1(HAVE_SIGUSR1)
643 include(gmxTestInline)
644 gmx_test_inline(INLINE_KEYWORD)
646 include(gmxTestRestrict)
647 gmx_test_restrict(RESTRICT_KEYWORD)
649 include(gmxTestPipes)
650 gmx_test_pipes(HAVE_PIPES)
652 include(gmxTestIsfinite)
653 gmx_test_isfinite(HAVE_ISFINITE)
654 gmx_test__isfinite(HAVE__ISFINITE)
655 gmx_test__finite(HAVE__FINITE)
658 gmx_test_xdr(GMX_SYSTEM_XDR)
659 if(NOT GMX_SYSTEM_XDR)
660 set(GMX_INTERNAL_XDR 1)
661 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
662 endif(NOT GMX_SYSTEM_XDR)
664 # include avx test source, used if the AVX flags are set below
665 include(gmxTestAVXMaskload)
667 # Process nonbonded accelerated kernels settings
669 # Note that for the backward-compatible x86 SIMD architectures, the
670 # GMX_CPU_ACCELERATION determines the maximum level of the instruction
671 # set used (e.g. GMX_CPU_ACCLERATION=SSE4.1 implies
672 # SSE2). Accordingly, there are a set of CMake variables
673 # GMX_<arch>_<feature-set> that are exported to the C code to specify
674 # CPU features that should be used. This means that the logic for
675 # requiring such backward compatibility is all located here.
676 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
677 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
679 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
681 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
682 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
683 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
684 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
686 if (CMAKE_CXX_COMPILER_LOADED)
687 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
688 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
689 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
690 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
693 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
695 # Only test the include after we have tried to add the correct flag for SSE2 support
696 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
698 if(NOT HAVE_EMMINTRIN_H)
699 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
700 endif(NOT HAVE_EMMINTRIN_H)
702 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
703 # The user should not be able to set this orthogonally to the acceleration
705 if (NOT ACCELERATION_QUIETLY)
706 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
709 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
711 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
712 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
713 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
714 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
715 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
716 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
717 # intrinsics when SSE2 support is enabled, so we try that instead first.
718 if (GMX_NATIVE_WINDOWS)
719 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
720 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
722 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
724 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
726 if (CMAKE_CXX_COMPILER_LOADED)
727 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
728 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
729 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
730 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
731 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
732 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
733 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
734 # intrinsics when SSE2 support is enabled, so we try that instead.
735 if (GMX_NATIVE_WINDOWS)
736 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
738 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
741 # This must come after we have added the -msse4.1 flag on some platforms.
742 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
744 if(NOT HAVE_SMMINTRIN_H)
745 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
746 endif(NOT HAVE_SMMINTRIN_H)
748 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
749 # The user should not be able to set this orthogonally to the acceleration
750 set(GMX_X86_SSE4_1 1)
752 if (NOT ACCELERATION_QUIETLY)
753 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
756 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_EQUAL "11.1")
757 message(FATAL_ERROR "You are using Intel compiler version 11.1, and that compiler is known to produce incorrect results with SSE4.1 acceleration. You need to use another compiler (e.g. icc 12 or newer) or different acceleration (probably slower simulations).")
759 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
761 # Set the AVX compiler flag for both these choices!
763 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
764 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
765 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
766 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
767 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
768 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
769 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
771 if (CMAKE_CXX_COMPILER_LOADED)
772 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
773 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
774 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
775 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
776 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
777 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
778 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
781 # Set the FMA4 flags (MSVC doesn't require any)
782 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
783 if (${CMAKE_COMPILER_ID} MATCHES "Clang")
784 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.")
786 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
787 if (NOT GNU_FMA_CFLAG)
788 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
789 endif(NOT GNU_FMA_CFLAG)
790 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
791 # No big deal if we do not have xop, so no point yelling warnings about it.
792 if (CMAKE_CXX_COMPILER_LOADED)
793 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
794 if (NOT GNU_FMA_CXXFLAG)
795 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
796 endif (NOT GNU_FMA_CXXFLAG)
797 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
798 # No big deal if we do not have xop, so no point yelling warnings about it.
802 # Only test the header after we have tried to add the flag for AVX support
803 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
805 if(NOT HAVE_IMMINTRIN_H)
806 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
807 endif(NOT HAVE_IMMINTRIN_H)
809 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
810 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
811 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
812 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
814 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
818 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
819 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
820 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
822 # The user should not be able to set this orthogonally to the acceleration
823 set(GMX_X86_SSE4_1 1)
826 # But just enable one of the choices internally...
827 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
828 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
829 set(GMX_X86_AVX_128_FMA 1)
830 if (NOT ACCELERATION_QUIETLY)
831 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
834 # If we are not doing AVX_128, it must be AVX_256...
835 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
836 set(GMX_X86_AVX_256 1)
837 if (NOT ACCELERATION_QUIETLY)
838 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
842 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
843 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
844 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
846 elseif(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
848 if (CMAKE_C_COMPILER_ID MATCHES "XL")
849 GMX_TEST_CFLAG(XLC_BLUEGENEQ_CFLAG "-qarch=qp -qtune=qp" ACCELERATION_C_FLAGS)
850 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
851 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c"
852 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
854 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
857 if (CMAKE_CXX_COMPILER_ID MATCHES "XL" AND CMAKE_CXX_COMPILER_LOADED)
858 GMX_TEST_CXXFLAG(XLC_BLUEGENEQ_CXXFLAG "-qarch=qp -qtune=qp" ACCELERATION_CXX_FLAGS)
859 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
861 COMPILE_DEFINITIONS "${ACCELERATION_CXX_FLAGS")
863 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
868 message(WARNING "IBM QPX acceleration was selected and could be compiled, but the accelerated kernels are not yet available.")
869 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
871 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.")
874 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
875 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX")
876 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
877 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
879 # Process QM/MM Settings
880 string(TOUPPER ${GMX_QMMM_PROGRAM} GMX_QMMM_PROGRAM)
881 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
882 set(GMX_QMMM_GAUSSIAN 1)
883 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
884 set(GMX_QMMM_MOPAC 1)
885 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
886 set(GMX_QMMM_GAMESS 1)
887 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
889 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
891 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
892 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
893 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
895 # Process FFT library settings
896 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
899 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
906 if(GMX_BUILD_OWN_FFTW)
907 add_subdirectory(src/contrib/fftw)
909 find_package(FFTW COMPONENTS ${FFTW})
912 string(TOUPPER "${FFTW}" FFTW)
913 set(PKG_FFT "${${FFTW}_PKG}")
914 include_directories(${${FFTW}_INCLUDE_DIRS})
915 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
916 if(NOT ${FFTW}_FOUND)
917 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.")
922 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
923 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
926 if(NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND ${FFTW}_HAVE_AVX)
927 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
928 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
931 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
932 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
933 find_package(MKL REQUIRED)
934 include_directories(${MKL_INCLUDE_DIR})
935 set(FFT_LIBRARIES ${MKL_LIBRARIES})
936 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
941 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
942 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
943 # set(GMX_FFT_ACML 1)
944 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
945 MESSAGE(STATUS "Using internal FFT library - fftpack")
946 set(GMX_FFT_FFTPACK 1)
947 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
948 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
949 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
951 # enable threaded fftw3 if we've found it
952 if(FFTW3_THREADS OR FFTW3F_THREADS)
953 add_definitions(-DFFT5D_FFTW_THREADS)
956 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
957 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
958 # MKL has BLAS/LAPACK routines
959 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
960 if(GMX_EXTERNAL_BLAS)
962 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
964 set(BLAS_FIND_QUIETLY ON)
967 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
969 MESSAGE(STATUS "Using internal BLAS library")
970 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
973 endif(GMX_EXTERNAL_BLAS)
974 if(GMX_EXTERNAL_LAPACK)
976 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
977 else(GMX_LAPACK_USER)
978 set(LAPACK_FIND_QUIETLY ON)
981 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
983 MESSAGE(STATUS "Using internal LAPACK library")
984 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
986 endif(GMX_LAPACK_USER)
987 endif(GMX_EXTERNAL_LAPACK)
989 mark_as_advanced(GMX_EXTERNAL_LAPACK)
990 mark_as_advanced(GMX_EXTERNAL_BLAS)
992 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
995 if(CYGWIN OR NOT WIN32)
996 # Native Windows does not have, nor need dlopen
997 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
998 include(gmxTestdlopen)
999 gmx_test_dlopen(HAVE_DLOPEN)
1002 # so, should we use plug-ins?
1003 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1006 "Found the ability to use plug-ins when building shared libaries, "
1007 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1010 if(NOT GMX_VMD_PLUGIN_PATH)
1013 set(GMX_USE_PLUGINS ON)
1014 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1015 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1019 endif(GMX_LOAD_PLUGINS)
1020 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1022 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1023 if(NOT CMAKE_CROSSCOMPILING)
1024 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1026 message(STATUS "Building the man pages is not available when "
1027 "cross-compiling the developer version from git")
1030 #make sure source package contains all man pages
1031 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1032 message(FATAL_ERROR "Man pages are missing from source package.")
1035 mark_as_advanced(GMX_BUILD_MANPAGES)
1037 # Math and thread libraries must often come after all others when linking...
1039 list(APPEND GMX_EXTRA_LIBRARIES m)
1043 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1044 "Path to swindirect.h")
1045 include_directories(${COREWRAP_INCLUDE_DIR})
1046 set_property(CACHE GMX_COOL_QUOTES VALUE OFF)
1049 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1050 # these are set after everything else
1051 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
1052 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_C_FLAGS}")
1053 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_CXX_FLAGS}")
1054 set(CMAKE_EXE_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
1055 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
1057 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
1058 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CFLAGS}")
1059 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
1060 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
1061 if(CMAKE_CXX_COMPILER_LOADED)
1062 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CXXFLAGS}")
1063 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
1064 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
1066 message("CMAKE_EXE_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1067 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1071 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1072 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1073 unset(OpenMP_C_FLAGS CACHE)
1074 unset(OpenMP_CXX_FLAGS CACHE)
1075 unset(OpenMP_LINKER_FLAGS CACHE)
1076 unset(OpenMP_SHARED_LINKER_FLAGS)
1078 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1080 ######################################
1081 # Output compiler and CFLAGS used
1082 ######################################
1083 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1084 if (CMAKE_CXX_COMPILER_LOADED)
1085 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1088 ########################################################################
1089 # Specify install locations and which subdirectories to process #
1090 ########################################################################
1091 if (GMX_USE_RELATIVE_INSTALL_PATH)
1092 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1093 mark_as_advanced(GMX_INSTALL_PREFIX)
1095 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1098 if ( NOT DEFINED GMXLIB )
1101 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1102 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1103 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1104 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1105 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1107 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1109 ##################################################################
1110 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1111 ##################################################################
1112 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1113 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1114 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1115 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1116 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1119 #COPYING file: Only necessary for binary distributions.
1120 #Simpler to always install.
1121 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1123 add_subdirectory(share)
1124 add_subdirectory(include)
1125 add_subdirectory(src)
1126 add_subdirectory(scripts)
1128 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1129 # Don't bother the user after the first configure pass.
1130 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1131 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1132 unset(CUDA_NOTFOUND_AUTO)
1133 unset(CUDA_NOTFOUND_MESSAGE)
1135 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1137 #######################
1139 #######################
1141 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1142 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1144 ###########################
1145 ADD_CUSTOM_TARGET(uninstall
1146 "${CMAKE_COMMAND}" -P
1147 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1148 ###########################
1150 ########################################################################
1152 ########################################################################
1155 mark_as_advanced(BUILD_TESTING)
1156 #gmxtests target builds all binaries required for running gmxtest
1157 add_custom_target(gmxtests DEPENDS grompp mdrun pdb2gmx gmxcheck editconf)
1160 add_subdirectory(tests)
1161 if(REGRESSIONTEST_PATH)
1162 #check target builds all to run tests and the runs tests
1163 add_custom_target(check COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure)
1164 add_dependencies(check gmxtests)
1166 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.")