2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2012, by the GROMACS development team, led by
5 # David van der Spoel, Berk Hess, Erik Lindahl, and including many
6 # others, as listed in the AUTHORS file in the top-level source
7 # directory and at http://www.gromacs.org.
9 # GROMACS is free software; you can redistribute it and/or
10 # modify it under the terms of the GNU Lesser General Public License
11 # as published by the Free Software Foundation; either version 2.1
12 # of the License, or (at your option) any later version.
14 # GROMACS is distributed in the hope that it will be useful,
15 # but WITHOUT ANY WARRANTY; without even the implied warranty of
16 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 # Lesser General Public License for more details.
19 # You should have received a copy of the GNU Lesser General Public
20 # License along with GROMACS; if not, see
21 # http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 # If you want to redistribute modifications to GROMACS, please
25 # consider that scientific software is very special. Version
26 # control is crucial - bugs must be traceable. We will be happy to
27 # consider code for inclusion in the official distribution, but
28 # derived work must not be called official GROMACS. Details are found
29 # in the README & COPYING files - if they are missing, get the
30 # official version at http://www.gromacs.org.
32 # To help us fund GROMACS development, we humbly ask that you cite
33 # the research papers on the package. Check out http://www.gromacs.org.
35 cmake_minimum_required(VERSION 2.8)
36 # Keep CMake suitably quiet on Cygwin
37 set(CMAKE_LEGACY_CYGWIN_WIN32 0) # Remove when CMake >= 2.8.4 is required
39 # Allows CPack to act differently for normal tools and mdrun (e.g. because of MPI)
40 set(CPACK_COMPONENT_GROUP_TOOLS_DESCRIPTION "All GROMACS executable tools")
41 set(CPACK_COMPONENT_GROUP_MDRUN_DESCRIPTION "GROMACS executable for running simulations")
43 # CMake modules/macros are in a subdirectory to keep this file cleaner
44 # This needs to be set before project() in order to pick up toolchain files
45 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
49 mark_as_advanced(DART_ROOT)
51 # PROJECT_VERSION should have the following structure:
52 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
54 # The "-dev" suffix is important to keep because it makes possible to distinguish
55 # between a build from official release and a build from git release branch on a
56 # machine with no git.
58 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
59 set(PROJECT_VERSION "4.6-beta3-dev")
60 set(CUSTOM_VERSION_STRING ""
61 CACHE STRING "Custom version string (if empty, use hard-coded default)")
62 mark_as_advanced(CUSTOM_VERSION_STRING)
63 if (CUSTOM_VERSION_STRING)
64 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
65 endif (CUSTOM_VERSION_STRING)
67 # It is a bit irritating, but this has to be set separately for now!
68 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
69 SET(CPACK_PACKAGE_VERSION_MINOR "6")
70 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
72 # The numerical gromacs version. It is 40600 for 4.6.0.
73 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
75 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
76 if(CPACK_PACKAGE_VERSION_PATCH)
78 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
81 # The API version tracks the numerical Gromacs version (for now).
82 # It is potentially different from the Gromacs version in the future, if
83 # the programs/libraries diverge from the presumably more stable API.
84 # The #define GMX_API_VERSION in version.h is set to this value to
85 # provide backward compatibility of software written against the Gromacs API.
86 set(API_VERSION ${NUM_VERSION})
88 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
89 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
92 include(gmxBuildTypeReference)
94 if(NOT CMAKE_BUILD_TYPE)
95 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
96 endif(NOT CMAKE_BUILD_TYPE)
100 set(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.")
101 mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH)
103 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
104 set(CPACK_PACKAGE_VENDOR "gromacs.org")
105 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
106 if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
107 set(CPACK_SET_DESTDIR "ON")
109 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
110 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
111 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
112 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
113 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
114 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
115 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
116 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
118 #must come after all cpack settings!
121 ########################################################################
122 # Check and warn if cache generated on a different host is being reused
123 ########################################################################
125 execute_process(COMMAND hostname
126 OUTPUT_VARIABLE TMP_HOSTNAME
127 OUTPUT_STRIP_TRAILING_WHITESPACE)
128 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
130 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
131 is being reused! This could lead to inconsitencies; therefore, it is
132 recommended to regenerate the cache!")
134 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
135 "Hostname of the machine where the cache was generated.")
138 ########################################################################
139 # User input options - enable C++ - before any CXX flags are changed #
140 ########################################################################
142 # decide on GPU settings based on user-settings and GPU/CUDA detection
143 include(gmxManageGPU)
145 option(GMX_FORCE_CXX "Enable C++ compilation even if not necessary" OFF)
146 mark_as_advanced(GMX_FORCE_CXX)
148 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
149 mark_as_advanced(GMX_COOL_QUOTES)
151 if(GMX_GPU OR GMX_FORCE_CXX)
154 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
156 ########################################################################
157 # User input options #
158 ########################################################################
159 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
160 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
161 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
162 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
163 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
164 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
165 mark_as_advanced(GMX_FAHCORE)
167 include(gmxDetectAcceleration)
168 if(NOT DEFINED GMX_CPU_ACCELERATION)
169 if(CMAKE_CROSSCOMPILING)
170 if("${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 # First exclude compilers known to not work with OpenMP although claim to support it:
233 # gcc 4.2.1 and gcc-llvm 4.2.1 (also claims to be 4.2.1) on Mac OS X
234 # This fixes redmine 900 and needs to run before OpenMP flags are set below.
235 if (CMAKE_SYSTEM_NAME STREQUAL "Darwin" AND
236 CMAKE_COMPILER_IS_GNUCC AND C_COMPILER_VERSION VERSION_LESS 4.3)
237 message(STATUS "OpenMP multithreading not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled")
238 set(GMX_OPENMP OFF CACHE BOOL
239 "OpenMP multithreading not not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled!" FORCE)
242 # OpenMP check must come before other CFLAGS!
246 # CMake on Windows doesn't support linker flags passed to target_link_libraries
247 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
248 if(NOT (WIN32 AND NOT CYGWIN))
249 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
250 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
251 set(OpenMP_SHARED_LINKER_FLAGS "")
253 # Only set a linker flag if the user didn't set them manually
254 if(NOT DEFINED OpenMP_LINKER_FLAGS)
255 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
257 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
258 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
264 "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.")
265 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
273 include(gmxGetCompilerInfo)
274 get_compiler_version()
276 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
277 # Detect here whether applying a workaround is needed and will apply it later
278 # on the affected files.
279 include(gmxGCC44O3BugWorkaround)
280 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
282 # clang 3.0 is buggy for some unknown reason detected during adding
283 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
284 # that is, we should replace these tests with a compiler feature test,
285 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
287 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
288 # the compiler version for us. So we need a manual check for clang 3.0.
289 include(gmxDetectClang30)
290 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
291 if(COMPILER_IS_CLANG_3_0)
292 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
295 if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
296 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.")
299 ########################################################################
300 # Set up binary and library suffixing
301 ########################################################################
302 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
303 set(GMX_LIBS_SUFFIX ""
304 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
305 if (GMX_DEFAULT_SUFFIX)
306 set(GMX_BINARY_SUFFIX "")
307 set(GMX_LIBS_SUFFIX "")
309 set(GMX_BINARY_SUFFIX "_mpi")
310 set(GMX_LIBS_SUFFIX "_mpi")
313 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
314 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
316 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
317 if (NOT SUFFIX_QUIETLY)
318 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
319 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
320 endif (NOT SUFFIX_QUIETLY)
321 else(GMX_DEFAULT_SUFFIX)
322 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
323 if (NOT SUFFIX_QUIETLY)
324 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
325 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
326 endif (NOT SUFFIX_QUIETLY)
327 endif(GMX_DEFAULT_SUFFIX)
328 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
332 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
334 if(GMX_SOFTWARE_INVSQRT)
335 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
336 endif(GMX_SOFTWARE_INVSQRT)
340 ########################################################################
341 # Basic system tests (standard libraries, headers, functions, types) #
342 ########################################################################
343 include(CheckIncludeFiles)
344 check_include_files(string.h HAVE_STRING_H)
345 check_include_files(math.h HAVE_MATH_H)
346 check_include_files(limits.h HAVE_LIMITS_H)
347 check_include_files(memory.h HAVE_MEMORY_H)
348 check_include_files(unistd.h HAVE_UNISTD_H)
349 check_include_files(direct.h HAVE_DIRECT_H)
350 check_include_files(pwd.h HAVE_PWD_H)
351 check_include_files(stdint.h HAVE_STDINT_H)
352 check_include_files(stdlib.h HAVE_STDLIB_H)
353 check_include_files(pthread.h HAVE_PTHREAD_H)
354 check_include_files(dirent.h HAVE_DIRENT_H)
355 check_include_files(inttypes.h HAVE_INTTYPES_H)
356 check_include_files(regex.h HAVE_REGEX_H)
357 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
358 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
359 check_include_files(sys/time.h HAVE_SYS_TIME_H)
360 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
361 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
362 check_include_files(io.h HAVE_IO_H)
363 check_include_files(sched.h HAVE_SCHED_H)
365 include(CheckFunctionExists)
366 check_function_exists(strcasecmp HAVE_STRCASECMP)
367 check_function_exists(strdup HAVE_STRDUP)
368 check_function_exists(vprintf HAVE_VPRINTF)
369 check_function_exists(memcmp HAVE_MEMCMP)
370 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
371 check_function_exists(memalign HAVE_MEMALIGN)
372 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
373 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
374 check_function_exists(isnan HAVE_ISNAN)
375 check_function_exists(_isnan HAVE__ISNAN)
376 check_function_exists(fsync HAVE_FSYNC)
377 check_function_exists(_fileno HAVE__FILENO)
378 check_function_exists(fileno HAVE_FILENO)
379 check_function_exists(_commit HAVE__COMMIT)
380 check_function_exists(sigaction HAVE_SIGACTION)
381 check_function_exists(sysconf HAVE_SYSCONF)
382 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
383 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
384 check_function_exists(rsqrt HAVE_RSQRT)
385 check_function_exists(rsqrtf HAVE_RSQRTF)
386 check_function_exists(sqrtf HAVE_SQRTF)
388 include(CheckLibraryExists)
389 check_library_exists(m sqrt "" HAVE_LIBM)
390 check_library_exists(m cbrt "" HAVE_CBRT)
393 include(CheckTypeSize)
395 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
396 check_type_size("int" SIZEOF_INT)
397 check_type_size("long int" SIZEOF_LONG_INT)
398 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
399 check_type_size("off_t" SIZEOF_OFF_T)
400 check_type_size("void *" SIZEOF_VOIDP)
402 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
404 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
405 set(GMX_64_BIT FALSE)
406 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
408 # Check for some basic types that we *need*, so set these to int if they are not present
409 check_type_size(uid_t uid_t)
416 check_type_size(gid_t gid_t)
423 check_type_size(size_t size_t)
430 check_type_size(off_t off_t)
437 include(TestBigEndian)
438 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
441 if(APPLE OR CYGWIN OR ${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD")
442 # Maybe Solaris should be here? Patch this if you know!
443 SET(SHARED_LIBS_DEFAULT ON)
444 elseif(WIN32 OR ${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
445 # Support for shared libs on native Windows is a bit new. Its
446 # default might change later if/when we sort things out. Also,
447 # Cray should go here. What variable value can detect it?
448 SET(SHARED_LIBS_DEFAULT OFF)
450 message(STATUS "Defaulting to building static libraries")
451 SET(SHARED_LIBS_DEFAULT OFF)
454 # Management of GROMACS options for specific toolchains should go
455 # here. Because the initial settings for some of the main options have
456 # already happened, but things like library detection and MPI compiler
457 # feature detection have not, the docstrings for any over-rides of
458 # GROMACS defaults or user settings will make sense. Also, any
459 # toolchain-related reasons for choosing whether to detect various
460 # things can be sorted out now, before the detection takes place.
461 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
462 include(gmxManageBlueGene)
465 if(UNIX AND GMX_PREFER_STATIC_LIBS AND SHARED_LIBS_DEFAULT)
466 if(BUILD_SHARED_LIBS)
467 # Warn the user about the combination. But don't overwrite the request.
468 message(WARNING "Searching for static libraries requested, and building shared Gromacs libraries requested. This might cause problems linking later.")
469 elseif(NOT DEFINED BUILD_SHARED_LIBS)
470 # Change default to OFF. Don't warn if it's already off.
471 message(WARNING "Searching for static libraries requested, so the GROMACS libraries will also be built statically (BUILD_SHARED_LIBS=OFF)")
472 set(SHARED_LIBS_DEFAULT OFF)
476 # By now, all tool chains should have spoken up if they care about
477 # the setting of SHARED_LIBS_DEFAULT.
478 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI, or on some HPC systems)" ${SHARED_LIBS_DEFAULT})
480 ########################################################################
481 #Process MPI settings
482 ########################################################################
483 include(gmxManageMPI)
485 ########################################################################
486 # Find external packages #
487 ########################################################################
488 if(UNIX AND GMX_PREFER_STATIC_LIBS)
489 # On Linux .a is the static library suffix, on Mac OS X .lib can also
490 # be used, so we'll add both to the preference list.
491 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
494 IF( WIN32 AND NOT CYGWIN)
495 if (NOT BUILD_SHARED_LIBS)
496 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
497 if(NOT GMX_PREFER_STATIC_LIBS)
498 message(WARNING "Shared system libraries requested, and static Gromacs libraries requested.")
501 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" OFF)
502 if(GMX_PREFER_STATIC_LIBS)
503 #this combination segfaults (illigal passing of file handles)
504 message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
506 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
507 set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
509 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
511 IF (GMX_PREFER_STATIC_LIBS)
512 #Only setting Debug and Release flags. Others configurations are current not used.
513 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
514 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
515 if(CMAKE_CXX_COMPILER_LOADED)
516 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
517 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
520 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
521 if(BUILD_SHARED_LIBS) #not sure why incremental building with shared libs doesn't work
522 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
527 option(GMX_GSL "Add support for gsl" OFF)
532 include_directories(${GSL_INCLUDE_DIR})
538 option(GMX_X11 "Use X window system" OFF)
541 # X11 includes/libraries are only set in the ngmx subdirectory!
548 set(THREAD_MPI_LIB thread_mpi)
550 tmpi_get_source_list(THREAD_MPI_SRC)
551 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
554 tmpi_get_source_list(THREAD_MPI_SRC NOMPI)
555 endif(GMX_THREAD_MPI)
558 # now that we have detected the dependencies, do the second configure pass
563 find_library(ACCELERATE_FRAMEWORK Accelerate)
564 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
571 if(WIN32 AND NOT CYGWIN)
572 set(GMX_NATIVE_WINDOWS 1)
575 # only bother with finding git and using version.h if the source is a git repo
576 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
578 # We need at least git v1.5.3 be able to parse git's date output. If not
579 # found or the version is too small, we can't generate version information.
582 # Find out the git version
583 if(GIT_FOUND AND NOT GIT_VERSION)
584 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
585 OUTPUT_VARIABLE _exec_out
586 OUTPUT_STRIP_TRAILING_WHITESPACE)
587 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
588 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
589 mark_as_advanced(GIT_VERSION)
592 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
593 message("No compatible git version found, won't be able to generate proper development version information.")
594 set(USE_VERSION_H OFF)
598 set(USE_VERSION_H OFF)
601 ########################################################################
602 # Generate development version info for cache
603 ########################################################################
604 # set(GEN_VERSION_INFO_INTERNAL "ON")
605 # include(gmxGenerateVersionString)
607 ########################################################################
608 # Our own GROMACS tests
609 ########################################################################
611 add_definitions( -DHAVE_CONFIG_H )
612 include_directories(${CMAKE_BINARY_DIR}/src)
613 include_directories(${CMAKE_BINARY_DIR}/include)
614 include_directories(${CMAKE_SOURCE_DIR}/include)
616 include(gmxTestInlineASM)
617 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
619 include(gmxSetBuildInformation)
620 gmx_set_build_information()
621 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
622 # The timestep counter headers do not include config.h
623 add_definitions(-DHAVE_RDTSCP)
624 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
626 include(gmxTestFloatFormat)
627 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
628 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
629 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
631 include(gmxTestLargeFiles)
632 gmx_test_large_files(GMX_LARGEFILES)
634 include(gmxTestSignal)
635 gmx_test_sigusr1(HAVE_SIGUSR1)
637 include(gmxTestInline)
638 gmx_test_inline(INLINE_KEYWORD)
640 include(gmxTestRestrict)
641 gmx_test_restrict(RESTRICT_KEYWORD)
643 include(gmxTestPipes)
644 gmx_test_pipes(HAVE_PIPES)
646 include(gmxTestIsfinite)
647 gmx_test_isfinite(HAVE_ISFINITE)
648 gmx_test__isfinite(HAVE__ISFINITE)
649 gmx_test__finite(HAVE__FINITE)
652 gmx_test_xdr(GMX_SYSTEM_XDR)
653 if(NOT GMX_SYSTEM_XDR)
654 set(GMX_INTERNAL_XDR 1)
655 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
656 endif(NOT GMX_SYSTEM_XDR)
658 # include avx test source, used if the AVX flags are set below
659 include(gmxTestAVXMaskload)
661 # Process nonbonded accelerated kernels settings
662 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
663 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
665 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
667 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
668 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
669 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
670 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
672 if (CMAKE_CXX_COMPILER_LOADED)
673 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
674 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
675 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
676 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
679 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
681 # Only test the include after we have tried to add the correct flag for SSE2 support
682 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
684 if(NOT HAVE_EMMINTRIN_H)
685 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
686 endif(NOT HAVE_EMMINTRIN_H)
688 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
689 # The user should not be able to set this orthogonally to the acceleration
691 if (NOT ACCELERATION_QUIETLY)
692 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
695 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
697 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
698 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
699 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
700 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
701 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
702 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
703 # intrinsics when SSE2 support is enabled, so we try that instead first.
704 if (GMX_NATIVE_WINDOWS)
705 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
706 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
708 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
710 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
712 if (CMAKE_CXX_COMPILER_LOADED)
713 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
714 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
715 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
716 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
717 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
718 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
719 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
720 # intrinsics when SSE2 support is enabled, so we try that instead.
721 if (GMX_NATIVE_WINDOWS)
722 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
724 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
727 # This must come after we have added the -msse4.1 flag on some platforms.
728 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
730 if(NOT HAVE_SMMINTRIN_H)
731 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
732 endif(NOT HAVE_SMMINTRIN_H)
734 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
735 # The user should not be able to set this orthogonally to the acceleration
736 set(GMX_X86_SSE4_1 1)
738 if (NOT ACCELERATION_QUIETLY)
739 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
742 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
744 # Set the AVX compiler flag for both these choices!
746 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
747 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
748 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
749 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
750 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
751 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
752 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
754 if (CMAKE_CXX_COMPILER_LOADED)
755 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
756 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
757 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
758 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
759 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
760 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
761 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
764 # Set the FMA4 flags (MSVC doesn't require any)
765 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
766 if (${CMAKE_COMPILER_ID} MATCHES "Clang")
767 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.")
769 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
770 if (NOT GNU_FMA_CFLAG)
771 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
772 endif(NOT GNU_FMA_CFLAG)
773 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
774 # No big deal if we do not have xop, so no point yelling warnings about it.
775 if (CMAKE_CXX_COMPILER_LOADED)
776 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
777 if (NOT GNU_FMA_CXXFLAG)
778 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
779 endif (NOT GNU_FMA_CXXFLAG)
780 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
781 # No big deal if we do not have xop, so no point yelling warnings about it.
785 # Only test the header after we have tried to add the flag for AVX support
786 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
788 if(NOT HAVE_IMMINTRIN_H)
789 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
790 endif(NOT HAVE_IMMINTRIN_H)
792 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
793 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
794 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
795 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
797 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
801 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
802 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
803 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
805 # The user should not be able to set this orthogonally to the acceleration
806 set(GMX_X86_SSE4_1 1)
809 # But just enable one of the choices internally...
810 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
811 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
812 set(GMX_X86_AVX_128_FMA 1)
813 if (NOT ACCELERATION_QUIETLY)
814 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
817 # If we are not doing AVX_128, it must be AVX_256...
818 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
819 set(GMX_X86_AVX_256 1)
820 if (NOT ACCELERATION_QUIETLY)
821 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
825 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
826 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
827 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
829 else(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
831 if (CMAKE_C_COMPILER_ID MATCHES "XL")
832 GMX_TEST_CFLAG(XLC_BLUEGENEQ_CFLAG "-qarch=qp -qtune=qp" ACCELERATION_C_FLAGS)
833 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
834 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c"
835 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
837 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
840 if (CMAKE_CXX_COMPILER_ID MATCHES "XL" AND CMAKE_CXX_COMPILER_LOADED)
841 GMX_TEST_CXXFLAG(XLC_BLUEGENEQ_CXXFLAG "-qarch=qp -qtune=qp" ACCELERATION_CXX_FLAGS)
842 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
844 COMPILE_DEFINITIONS "${ACCELERATION_CXX_FLAGS")
846 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
851 message(WARNING "IBM QPX acceleration was selected and could be compiled, but the accelerated kernels are not yet available.")
852 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
854 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.")
857 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
858 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX")
859 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
860 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
862 # Process QM/MM Settings
863 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
864 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
865 set(GMX_QMMM_GAUSSIAN 1)
866 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
867 set(GMX_QMMM_MOPAC 1)
868 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
869 set(GMX_QMMM_GAMESS 1)
870 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
872 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
874 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
875 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
876 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
878 # Process FFT library settings
879 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
882 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
889 if(GMX_BUILD_OWN_FFTW)
890 add_subdirectory(src/contrib/fftw)
892 find_package(FFTW COMPONENTS ${FFTW})
895 string(TOUPPER "${FFTW}" FFTW)
896 set(PKG_FFT "${${FFTW}_PKG}")
897 include_directories(${${FFTW}_INCLUDE_DIRS})
898 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
899 if(NOT ${FFTW}_FOUND)
900 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.")
905 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
906 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
909 if(NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND ${FFTW}_HAVE_AVX)
910 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
911 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
914 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
915 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
916 find_package(MKL REQUIRED)
917 include_directories(${MKL_INCLUDE_DIR})
918 set(FFT_LIBRARIES ${MKL_LIBRARIES})
919 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
924 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
925 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
926 # set(GMX_FFT_ACML 1)
927 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
928 MESSAGE(STATUS "Using internal FFT library - fftpack")
929 set(GMX_FFT_FFTPACK 1)
930 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
931 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
932 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
934 # enable threaded fftw3 if we've found it
935 if(FFTW3_THREADS OR FFTW3F_THREADS)
936 add_definitions(-DFFT5D_FFTW_THREADS)
939 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
940 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
941 # MKL has BLAS/LAPACK routines
942 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
943 if(GMX_EXTERNAL_BLAS)
945 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
947 set(BLAS_FIND_QUIETLY ON)
950 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
952 MESSAGE(STATUS "Using internal BLAS library")
953 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
956 endif(GMX_EXTERNAL_BLAS)
957 if(GMX_EXTERNAL_LAPACK)
959 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
960 else(GMX_LAPACK_USER)
961 set(LAPACK_FIND_QUIETLY ON)
964 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
966 MESSAGE(STATUS "Using internal LAPACK library")
967 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
969 endif(GMX_LAPACK_USER)
970 endif(GMX_EXTERNAL_LAPACK)
972 mark_as_advanced(GMX_EXTERNAL_LAPACK)
973 mark_as_advanced(GMX_EXTERNAL_BLAS)
975 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
978 if(CYGWIN OR NOT WIN32)
979 # Native Windows does not have, nor need dlopen
980 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
981 include(gmxTestdlopen)
982 gmx_test_dlopen(HAVE_DLOPEN)
985 # so, should we use plug-ins?
986 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
989 "Found the ability to use plug-ins when building shared libaries, "
990 "so will compile to use plug-ins (e.g. to read VMD-supported file "
993 if(NOT GMX_VMD_PLUGIN_PATH)
996 set(GMX_USE_PLUGINS ON)
997 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
998 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1002 endif(GMX_LOAD_PLUGINS)
1003 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1005 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1006 if(NOT CMAKE_CROSSCOMPILING)
1007 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1009 message(STATUS "Building the man pages is not available when "
1010 "cross-compiling the developer version from git")
1013 #make sure source package contains all man pages
1014 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1015 message(FATAL_ERROR "Man pages are missing from source package.")
1018 mark_as_advanced(GMX_BUILD_MANPAGES)
1020 # Math and thread libraries must often come after all others when linking...
1022 list(APPEND GMX_EXTRA_LIBRARIES m)
1026 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1027 "Path to swindirect.h")
1028 include_directories(${COREWRAP_INCLUDE_DIR})
1029 set_property(CACHE GMX_COOL_QUOTES VALUE OFF)
1032 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1033 # these are set after everything else
1034 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
1035 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_C_FLAGS}")
1036 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_CXX_FLAGS}")
1037 set(CMAKE_EXE_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
1038 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
1040 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
1041 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CFLAGS}")
1042 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
1043 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
1044 if(CMAKE_CXX_COMPILER_LOADED)
1045 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CXXFLAGS}")
1046 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
1047 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
1049 message("CMAKE_EXE_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1050 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1054 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1055 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1056 unset(OpenMP_C_FLAGS CACHE)
1057 unset(OpenMP_CXX_FLAGS CACHE)
1058 unset(OpenMP_LINKER_FLAGS CACHE)
1059 unset(OpenMP_SHARED_LINKER_FLAGS)
1061 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1063 ######################################
1064 # Output compiler and CFLAGS used
1065 ######################################
1066 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1067 if (CMAKE_CXX_COMPILER_LOADED)
1068 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1071 ########################################################################
1072 # Specify install locations and which subdirectories to process #
1073 ########################################################################
1074 if (GMX_USE_RELATIVE_INSTALL_PATH)
1075 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1076 mark_as_advanced(GMX_INSTALL_PREFIX)
1078 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1081 if ( NOT DEFINED GMXLIB )
1084 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1085 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1086 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1087 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1088 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1090 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1092 ##################################################################
1093 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1094 ##################################################################
1095 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1096 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1097 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1098 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1099 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1102 #COPYING file: Only necessary for binary distributions.
1103 #Simpler to always install.
1104 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1106 add_subdirectory(share)
1107 add_subdirectory(include)
1108 add_subdirectory(src)
1109 add_subdirectory(scripts)
1111 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1112 # Don't bother the user after the first configure pass.
1113 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1114 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1115 unset(CUDA_NOTFOUND_AUTO)
1116 unset(CUDA_NOTFOUND_MESSAGE)
1118 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1120 #######################
1122 #######################
1124 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1125 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1127 ###########################
1128 ADD_CUSTOM_TARGET(uninstall
1129 "${CMAKE_COMMAND}" -P
1130 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1131 ###########################
1133 ########################################################################
1135 ########################################################################
1138 mark_as_advanced(BUILD_TESTING)
1141 add_subdirectory(tests)