1 cmake_minimum_required(VERSION 2.8)
2 # Keep CMake suitably quiet on Cygwin
3 set(CMAKE_LEGACY_CYGWIN_WIN32 0) # Remove when CMake >= 2.8.4 is required
5 # CMake modules/macros are in a subdirectory to keep this file cleaner
6 # This needs to be set before project() in order to pick up toolchain files
7 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
11 mark_as_advanced(DART_ROOT)
13 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
14 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
15 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
17 # PROJECT_VERSION should have the following structure:
18 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
20 # The "-dev" suffix is important to keep because it makes possible to distinguish
21 # between a build from official release and a build from git release branch on a
22 # machine with no git.
24 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
25 set(PROJECT_VERSION "5.0-dev")
26 set(CUSTOM_VERSION_STRING ""
27 CACHE STRING "Custom version string (if empty, use hard-coded default)")
28 mark_as_advanced(CUSTOM_VERSION_STRING)
29 if (CUSTOM_VERSION_STRING)
30 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
31 endif (CUSTOM_VERSION_STRING)
33 # It is a bit irritating, but this has to be set separately for now!
34 SET(CPACK_PACKAGE_VERSION_MAJOR "5")
35 SET(CPACK_PACKAGE_VERSION_MINOR "0")
36 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
38 # The numerical gromacs version. It is 40600 for 4.6.0.
39 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
41 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
42 if(CPACK_PACKAGE_VERSION_PATCH)
44 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
47 # The API version tracks the numerical Gromacs version (for now).
48 # It is potentially different from the Gromacs version in the future, if
49 # the programs/libraries diverge from the presumably more stable API.
50 # The #define GMX_API_VERSION in version.h is set to this value to
51 # provide backward compatibility of software written against the Gromacs API.
52 set(API_VERSION ${NUM_VERSION})
54 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
55 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
58 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
59 mark_as_advanced(GMX_INSTALL_PREFIX)
61 include(gmxBuildTypeReference)
63 if(NOT CMAKE_BUILD_TYPE)
64 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
65 endif(NOT CMAKE_BUILD_TYPE)
70 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
71 set(CPACK_PACKAGE_VENDOR "gromacs.org")
72 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
73 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
74 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
75 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
76 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
77 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
78 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
79 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
80 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
82 #must come after all cpack settings!
85 set(SOURCE_IS_GIT_REPOSITORY OFF)
86 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
87 set(SOURCE_IS_GIT_REPOSITORY ON)
90 ########################################################################
91 # Check and warn if cache generated on a different host is being reused
92 ########################################################################
94 execute_process(COMMAND hostname
95 OUTPUT_VARIABLE TMP_HOSTNAME
96 OUTPUT_STRIP_TRAILING_WHITESPACE)
97 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
99 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
100 is being reused! This could lead to inconsitencies; therefore, it is
101 recommended to regenerate the cache!")
103 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
104 "Hostname of the machine where the cache was generated.")
107 ########################################################################
108 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
109 mark_as_advanced(GMX_COOL_QUOTES)
111 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
112 # User input options #
113 ########################################################################
114 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
115 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
116 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
117 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
118 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
119 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
120 mark_as_advanced(GMX_FAHCORE)
122 # decide on GPU settings based on user-settings and GPU/CUDA detection
123 include(gmxManageGPU)
125 # TODO: move OpenMM to contrib
126 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
127 mark_as_advanced(GMX_OPENMM)
129 include(gmxDetectAcceleration)
130 if(NOT DEFINED GMX_CPU_ACCELERATION)
131 if(CMAKE_CROSSCOMPILING)
132 if("${CMAKE_SYSTEM_NAME}" MATCHES "BlueGeneQ")
133 set(GMX_SUGGESTED_CPU_ACCELERATION "IBM_QPX")
135 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
137 else(CMAKE_CROSSCOMPILING)
138 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
139 endif(CMAKE_CROSSCOMPILING)
140 endif(NOT DEFINED GMX_CPU_ACCELERATION)
142 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
143 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX")
145 set(GMX_FFT_LIBRARY "fftw3"
146 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
147 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)
148 mark_as_advanced(GMX_BUILD_OWN_FFTW)
149 option(GMX_DISABLE_FFTW_MEASURE
150 "Do not optimize FFTW setups (not needed with SSE)" OFF)
151 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
152 set(GMX_QMMM_PROGRAM "none"
153 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
154 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
155 mark_as_advanced(GMX_BROKEN_CALLOC)
156 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
157 mark_as_advanced(GMX_MPI_IN_PLACE)
158 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
159 mark_as_advanced(GMX_LOAD_PLUGINS)
161 option(GMX_GPU "Enable GPU acceleration" ON)
162 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
164 option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY})
165 mark_as_advanced(GMX_GIT_VERSION_INFO)
167 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)
169 option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON)
173 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)
174 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
177 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
178 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
180 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
181 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
183 ######################################################################
185 # These need to be done early (before further tests).
186 #####################################################################
188 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
189 # are used with permission from CMake v2.8.9 so that GROMACS can detect
190 # invalid options with the Intel Compilers.
191 # These files should be removed from the source tree when a CMake version that
192 # includes the features in question becomes required for building GROMACS.
193 include(CheckCCompilerFlag)
194 include(CheckCXXCompilerFlag)
196 # First exclude compilers known to not work with OpenMP although claim to support it:
197 # gcc 4.2.1 and gcc-llvm 4.2.1 (also claims to be 4.2.1) on Mac OS X
198 # This fixes redmine 900 and needs to run before OpenMP flags are set below.
199 message("CMAKE_COMPILER_IS_GNUCC: ${CMAKE_COMPILER_IS_GNUCC}")
200 if (CMAKE_SYSTEM_NAME STREQUAL "Darwin" AND
201 CMAKE_COMPILER_IS_GNUCC AND C_COMPILER_VERSION VERSION_LESS 4.3)
202 message(STATUS "OpenMP multithreading not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled")
203 set(GMX_OPENMP OFF CACHE BOOL
204 "OpenMP multithreading not not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled!" FORCE)
207 # OpenMP check must come before other CFLAGS!
211 # CMake on Windows doesn't support linker flags passed to target_link_libraries
212 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
213 if(NOT (WIN32 AND NOT CYGWIN))
214 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP AND NOT APPLE)
215 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
216 set(OpenMP_SHARED_LINKER_FLAGS "")
218 # Only set a linker flag if the user didn't set them manually
219 if(NOT DEFINED OpenMP_LINKER_FLAGS)
220 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
222 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
223 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
229 "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.")
230 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
238 include(gmxGetCompilerInfo)
239 get_compiler_version()
241 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
242 # Detect here whether applying a workaround is needed and will apply it later
243 # on the affected files.
244 include(gmxGCC44O3BugWorkaround)
245 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
247 # clang 3.0 is buggy for some unknown reason detected during adding
248 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
249 # that is, we should replace these tests with a compiler feature test,
250 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
252 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
253 # the compiler version for us. So we need a manual check for clang 3.0.
254 include(gmxDetectClang30)
255 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
256 if(COMPILER_IS_CLANG_3_0)
257 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
260 if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
261 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.")
264 ########################################################################
265 # Set up binary and library suffixing
266 ########################################################################
267 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
268 set(GMX_LIBS_SUFFIX ""
269 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
270 if (GMX_DEFAULT_SUFFIX)
271 set(GMX_BINARY_SUFFIX "")
272 set(GMX_LIBS_SUFFIX "")
274 set(GMX_BINARY_SUFFIX "_mpi")
275 set(GMX_LIBS_SUFFIX "_mpi")
278 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
279 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
282 set (GMX_BINARY_SUFFIX "-openmm")
283 set (GMX_LIBS_SUFFIX "_openmm")
285 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
286 if (NOT SUFFIX_QUIETLY)
287 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
288 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
289 endif (NOT SUFFIX_QUIETLY)
290 else(GMX_DEFAULT_SUFFIX)
291 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
292 if (NOT SUFFIX_QUIETLY)
293 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
294 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
295 endif (NOT SUFFIX_QUIETLY)
296 endif(GMX_DEFAULT_SUFFIX)
297 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
301 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
303 if(GMX_SOFTWARE_INVSQRT)
304 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
305 endif(GMX_SOFTWARE_INVSQRT)
307 #######################################################################
308 # Check for options incompatible with OpenMM build #
309 #######################################################################
311 # we'll use the built-in fft to avoid unnecessary dependencies
312 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
313 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
314 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
315 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
316 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
319 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
322 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
323 set(GMX_THREAD_MPI OFF CACHE BOOL
324 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
325 endif(GMX_THREAD_MPI)
327 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
328 set(GMX_OPENMP OFF CACHE BOOL
329 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
331 if(GMX_SOFTWARE_INVSQRT)
332 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
333 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
334 endif(GMX_SOFTWARE_INVSQRT)
335 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
336 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
337 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
338 set(GMX_CPU_ACCELERATION "None" CACHE STRING
339 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
342 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
345 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
347 # mark as advanced the unused variables
348 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
349 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
351 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
352 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
356 ########################################################################
357 # Basic system tests (standard libraries, headers, functions, types) #
358 ########################################################################
359 include(CheckIncludeFiles)
360 include(CheckIncludeFileCXX)
361 check_include_files(unistd.h HAVE_UNISTD_H)
362 check_include_files(pwd.h HAVE_PWD_H)
363 check_include_files(pthread.h HAVE_PTHREAD_H)
364 check_include_files(dirent.h HAVE_DIRENT_H)
365 check_include_files(sys/time.h HAVE_SYS_TIME_H)
366 check_include_files(io.h HAVE_IO_H)
367 check_include_files(sched.h HAVE_SCHED_H)
369 check_include_files(regex.h HAVE_POSIX_REGEX)
370 check_include_file_cxx(regex HAVE_CXX11_REGEX)
371 # TODO: It could be nice to inform the user if no regex support is found,
372 # as selections won't be fully functional.
374 include(CheckFunctionExists)
375 check_function_exists(strdup HAVE_STRDUP)
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(fsync HAVE_FSYNC)
381 check_function_exists(_fileno HAVE__FILENO)
382 check_function_exists(fileno HAVE_FILENO)
383 check_function_exists(_commit HAVE__COMMIT)
384 check_function_exists(sigaction HAVE_SIGACTION)
385 check_function_exists(sysconf HAVE_SYSCONF)
386 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
387 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
388 check_function_exists(rsqrt HAVE_RSQRT)
389 check_function_exists(rsqrtf HAVE_RSQRTF)
390 check_function_exists(sqrtf HAVE_SQRTF)
392 include(CheckLibraryExists)
393 check_library_exists(m sqrt "" HAVE_LIBM)
394 check_library_exists(m cbrt "" HAVE_CBRT)
397 include(CheckTypeSize)
399 check_type_size("int" SIZEOF_INT)
400 check_type_size("long int" SIZEOF_LONG_INT)
401 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
402 check_type_size("off_t" SIZEOF_OFF_T)
403 check_type_size("void *" SIZEOF_VOIDP)
405 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
407 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
408 set(GMX_64_BIT FALSE)
409 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
411 include(TestBigEndian)
412 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
415 if(APPLE OR CYGWIN OR ${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD")
416 # Maybe Solaris should be here? Patch this if you know!
417 SET(SHARED_LIBS_DEFAULT ON)
418 elseif(WIN32 OR ${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
419 # Support for shared libs on native Windows is a bit new. Its
420 # default might change later if/when we sort things out. Also,
421 # Cray should go here. What variable value can detect it?
422 SET(SHARED_LIBS_DEFAULT OFF)
424 message(STATUS "Defaulting to building static libraries")
425 SET(SHARED_LIBS_DEFAULT OFF)
428 # Management of GROMACS options for specific toolchains should go
429 # here. Because the initial settings for some of the main options have
430 # already happened, but things like library detection and MPI compiler
431 # feature detection have not, the docstrings for any over-rides of
432 # GROMACS defaults or user settings will make sense. Also, any
433 # toolchain-related reasons for choosing whether to detect various
434 # things can be sorted out now, before the detection takes place.
435 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
436 include(gmxManageBlueGene)
439 if(UNIX AND GMX_PREFER_STATIC_LIBS AND SHARED_LIBS_DEFAULT)
440 if(BUILD_SHARED_LIBS)
441 # Warn the user about the combination. But don't overwrite the request.
442 message(WARNING "Searching for static libraries requested, and building shared Gromacs libraries requested. This might cause problems linking later.")
443 elseif(NOT DEFINED BUILD_SHARED_LIBS)
444 # Change default to OFF. Don't warn if it's already off.
445 message(WARNING "Searching for static libraries requested, so the GROMACS libraries will also be built statically (BUILD_SHARED_LIBS=OFF)")
446 set(SHARED_LIBS_DEFAULT OFF)
450 # By now, all tool chains should have spoken up if they care about
451 # the setting of SHARED_LIBS_DEFAULT.
452 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI, or on some HPC systems)" ${SHARED_LIBS_DEFAULT})
454 ########################################################################
455 #Process MPI settings
456 ########################################################################
457 include(gmxManageMPI)
459 ########################################################################
460 # Find external packages #
461 ########################################################################
462 if(UNIX AND GMX_PREFER_STATIC_LIBS)
463 # On Linux .a is the static library suffix, on Mac OS X .lib can also
464 # be used, so we'll add both to the preference list.
465 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
468 IF( WIN32 AND NOT CYGWIN)
469 # This makes windows.h not declare min/max as macros that would break
470 # C++ code using std::min/std::max.
471 add_definitions(-DNOMINMAX)
473 if (NOT BUILD_SHARED_LIBS)
474 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
475 if(NOT GMX_PREFER_STATIC_LIBS)
476 message(WARNING "Shared system libraries requested, and static Gromacs libraries requested.")
479 message(FATAL_ERROR "BUILD_SHARED_LIBS not yet working for Windows in the master branch")
480 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" OFF)
481 if(GMX_PREFER_STATIC_LIBS)
482 #this combination segfaults (illigal passing of file handles)
483 message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
485 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
486 set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
488 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
490 IF (GMX_PREFER_STATIC_LIBS)
491 #Only setting Debug and Release flags. Others configurations are current not used.
492 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
493 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
494 if(CMAKE_CXX_COMPILER_LOADED)
495 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
496 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
499 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
500 if(BUILD_SHARED_LIBS) #not sure why incremental building with shared libs doesn't work
501 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
506 option(GMX_XML "Use libxml2 to parse xml files" ON)
508 find_package(LibXml2)
511 include_directories(${LIBXML2_INCLUDE_DIR})
512 set(PKG_XML libxml-2.0)
513 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
517 option(GMX_GSL "Add support for gsl" OFF)
522 include_directories(${GSL_INCLUDE_DIR})
528 option(GMX_X11 "Use X window system" OFF)
531 # X11 includes/libraries are only set in the ngmx subdirectory!
538 set(THREAD_MPI_LIB thread_mpi)
540 tmpi_get_source_list(THREAD_MPI_SRC CXX)
541 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
544 tmpi_get_source_list(THREAD_MPI_SRC CXX NOMPI)
545 endif(GMX_THREAD_MPI)
548 set(CUDA_BUILD_EMULATION OFF)
549 find_package(CUDA 3.1 REQUIRED)
550 add_definitions(-DGMX_OPENMM)
551 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
552 set(CUDA_VERBOSE_BUILD ON)
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(GMX_GIT_VERSION_INFO)
577 if (NOT SOURCE_IS_GIT_REPOSITORY)
579 "Cannot generate git version information from source tree not under git. "
580 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
582 # We need at least git v1.5.3 be able to parse git's date output. If not
583 # found or the version is too small, we can't generate version information.
586 # Find out the git version
587 if(GIT_FOUND AND NOT GIT_VERSION)
588 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
589 OUTPUT_VARIABLE _exec_out
590 OUTPUT_STRIP_TRAILING_WHITESPACE)
591 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
592 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
593 mark_as_advanced(GIT_VERSION)
596 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
598 "No compatible git version found (>= 1.5.3 required). "
599 "Won't be able to generate development version information. "
600 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
604 option(GMX_INTERNAL_BOOST "Use minimal internal version of boost" OFF)
605 if ( NOT GMX_INTERNAL_BOOST )
606 find_package( Boost 1.44.0 )
607 else ( NOT GMX_INTERNAL_BOOST )
608 set (Boost_FOUND FALSE)
609 endif( NOT GMX_INTERNAL_BOOST )
611 if(Boost_FOUND AND NOT Boost_VERSION VERSION_LESS "104400" )
612 include_directories(${Boost_INCLUDE_DIRS})
614 if(NOT BOOST_QUIETLY)
615 message("Boost >= 1.44 not found. Using minimal internal version. Not recommended if GROMACS is used as library!")
617 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
618 add_definitions( -DBOOST_NO_TYPEID ) #TYPEID not supported for minimal internal version (would add significant more code)
619 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
620 # (from share/template/)
621 # TODO: Reorder stuff such that INCL_INSTALL_DIR could be used here
622 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${GMX_INSTALL_PREFIX}include/gromacs/external/boost")
623 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
624 DESTINATION ${GMX_INSTALL_PREFIX}include/gromacs/external/boost
625 COMPONENT development)
627 set(BOOST_QUIETLY TRUE CACHE INTERNAL "")
630 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ON)
632 set(GMX_BUILD_UNITTESTS OFF)
633 endif (LIBXML2_FOUND)
634 mark_as_advanced(GMX_BUILD_UNITTESTS)
635 set(MEMORYCHECK_SUPPRESSIONS_FILE ${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp)
637 ########################################################################
638 # Generate development version info for cache
639 ########################################################################
640 # set(GEN_VERSION_INFO_INTERNAL "ON")
641 # include(gmxGenerateVersionString)
643 ########################################################################
644 # Our own GROMACS tests
645 ########################################################################
647 add_definitions( -DHAVE_CONFIG_H )
648 include_directories(${CMAKE_SOURCE_DIR}/src)
649 # Required for config.h, maybe should only be set in src/CMakeLists.txt
650 include_directories(${CMAKE_BINARY_DIR}/src)
651 # Required for gmx_header_config_gen.h to be found before installation
652 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
653 # Required for now to make old code compile
654 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
656 include(gmxTestInlineASM)
657 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
659 include(gmxSetBuildInformation)
660 gmx_set_build_information()
661 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
662 # The timestep counter headers do not include config.h
663 add_definitions(-DHAVE_RDTSCP)
664 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
666 include(gmxTestFloatFormat)
667 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
668 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
669 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
671 include(gmxTestLargeFiles)
672 gmx_test_large_files(GMX_LARGEFILES)
674 include(gmxTestSignal)
675 gmx_test_sigusr1(HAVE_SIGUSR1)
677 include(gmxTestInline)
678 gmx_test_inline(INLINE_KEYWORD)
680 include(gmxTestRestrict)
681 gmx_test_restrict(RESTRICT_KEYWORD)
683 include(gmxTestPipes)
684 gmx_test_pipes(HAVE_PIPES)
686 include(gmxTestIsfinite)
687 gmx_test_isfinite(HAVE_ISFINITE)
688 gmx_test__isfinite(HAVE__ISFINITE)
689 gmx_test__finite(HAVE__FINITE)
691 include(gmxTestCXX11)
692 gmx_test_cxx11(GMX_CXX11 GMX_CXX11_FLAGS)
693 if(CXX11_FLAG AND GMX_GPU)
694 #FIXME: add proper solution for progate all but cxx11 flag
695 set(CUDA_PROPAGATE_HOST_FLAGS no)
696 message(WARNING "Please manually add compiler flags to CUDA_NVCC_FLAGS. Automatic propogation temporary not working.")
700 gmx_test_xdr(GMX_SYSTEM_XDR)
701 if(NOT GMX_SYSTEM_XDR)
702 set(GMX_INTERNAL_XDR 1)
703 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
704 endif(NOT GMX_SYSTEM_XDR)
706 # include avx test source, used if the AVX flags are set below
707 include(gmxTestAVXMaskload)
709 # Process nonbonded accelerated kernels settings
710 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
711 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
713 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
715 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
716 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
717 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
718 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
720 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
721 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
722 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
723 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
725 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
727 # Only test the include after we have tried to add the correct flag for SSE2 support
728 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
730 if(NOT HAVE_EMMINTRIN_H)
731 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
732 endif(NOT HAVE_EMMINTRIN_H)
734 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
735 # The user should not be able to set this orthogonally to the acceleration
737 if (NOT ACCELERATION_QUIETLY)
738 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
741 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
743 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
744 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
745 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
746 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
747 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
748 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
749 # intrinsics when SSE2 support is enabled, so we try that instead first.
750 if (GMX_NATIVE_WINDOWS)
751 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
752 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
754 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
756 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
758 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
759 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
760 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
761 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
762 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
763 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
764 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
765 # intrinsics when SSE2 support is enabled, so we try that instead.
766 if (GMX_NATIVE_WINDOWS)
767 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
769 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
771 # This must come after we have added the -msse4.1 flag on some platforms.
772 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
774 if(NOT HAVE_SMMINTRIN_H)
775 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
776 endif(NOT HAVE_SMMINTRIN_H)
778 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
779 # The user should not be able to set this orthogonally to the acceleration
780 set(GMX_X86_SSE4_1 1)
782 if (NOT ACCELERATION_QUIETLY)
783 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
786 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
788 # Set the AVX compiler flag for both these choices!
790 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
791 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
792 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
793 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
794 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
795 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
796 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
798 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
799 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
800 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
801 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
802 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
803 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
804 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
806 # Set the FMA4 flags (MSVC doesn't require any)
807 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
808 if (${CMAKE_COMPILER_ID} MATCHES "Clang")
809 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.")
811 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
812 if (NOT GNU_FMA_CFLAG)
813 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
814 endif(NOT GNU_FMA_CFLAG)
815 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
816 # No big deal if we do not have xop, so no point yelling warnings about it.
817 if (CMAKE_CXX_COMPILER_LOADED)
818 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
819 if (NOT GNU_FMA_CXXFLAG)
820 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
821 endif (NOT GNU_FMA_CXXFLAG)
822 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
823 # No big deal if we do not have xop, so no point yelling warnings about it.
827 # Only test the header after we have tried to add the flag for AVX support
828 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
830 if(NOT HAVE_IMMINTRIN_H)
831 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
832 endif(NOT HAVE_IMMINTRIN_H)
834 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
835 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
836 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
837 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
839 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
843 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
844 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
845 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
847 # The user should not be able to set this orthogonally to the acceleration
848 set(GMX_X86_SSE4_1 1)
851 # But just enable one of the choices internally...
852 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
853 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
854 set(GMX_X86_AVX_128_FMA 1)
855 if (NOT ACCELERATION_QUIETLY)
856 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
859 # If we are not doing AVX_128, it must be AVX_256...
860 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
861 set(GMX_X86_AVX_256 1)
862 if (NOT ACCELERATION_QUIETLY)
863 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
867 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
868 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
869 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
871 else(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
873 if (CMAKE_C_COMPILER_ID MATCHES "XL")
874 GMX_TEST_CFLAG(XLC_BLUEGENEQ_CFLAG "-qarch=qp -qtune=qp" ACCELERATION_C_FLAGS)
875 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
876 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c"
877 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
879 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
882 if (CMAKE_CXX_COMPILER_ID MATCHES "XL" AND CMAKE_CXX_COMPILER_LOADED)
883 GMX_TEST_CXXFLAG(XLC_BLUEGENEQ_CXXFLAG "-qarch=qp -qtune=qp" ACCELERATION_CXX_FLAGS)
884 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
886 COMPILE_DEFINITIONS "${ACCELERATION_CXX_FLAGS")
888 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
893 message(WARNING "IBM QPX acceleration was selected and could be compiled, but the accelerated kernels are not yet available.")
894 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
896 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.")
899 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
900 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX")
901 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
902 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
904 # Process QM/MM Settings
905 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
906 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
907 set(GMX_QMMM_GAUSSIAN 1)
908 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
909 set(GMX_QMMM_MOPAC 1)
910 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
911 set(GMX_QMMM_GAMESS 1)
912 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
914 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
916 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
917 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
918 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
920 # Process FFT library settings - if not OpenMM build
921 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
924 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
931 if(GMX_BUILD_OWN_FFTW)
932 add_subdirectory(src/contrib/fftw)
934 find_package(FFTW COMPONENTS ${FFTW})
937 string(TOUPPER "${FFTW}" FFTW)
938 set(PKG_FFT "${${FFTW}_PKG}")
939 include_directories(${${FFTW}_INCLUDE_DIRS})
940 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
941 if(NOT ${FFTW}_FOUND)
942 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.")
947 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
948 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
951 if(NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND ${FFTW}_HAVE_AVX)
952 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
953 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
956 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
957 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
958 find_package(MKL REQUIRED)
959 include_directories(${MKL_INCLUDE_DIR})
960 set(FFT_LIBRARIES ${MKL_LIBRARIES})
961 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
966 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
967 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
968 # set(GMX_FFT_ACML 1)
969 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
970 MESSAGE(STATUS "Using internal FFT library - fftpack")
971 set(GMX_FFT_FFTPACK 1)
972 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
973 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
974 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
976 # enable threaded fftw3 if we've found it
977 if(FFTW3_THREADS OR FFTW3F_THREADS)
978 add_definitions(-DFFT5D_FFTW_THREADS)
981 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
982 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
983 # MKL has BLAS/LAPACK routines
984 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
985 if(GMX_EXTERNAL_BLAS)
987 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
989 set(BLAS_FIND_QUIETLY ON)
992 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
994 MESSAGE(STATUS "Using internal BLAS library")
995 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
998 endif(GMX_EXTERNAL_BLAS)
999 if(GMX_EXTERNAL_LAPACK)
1000 if (GMX_LAPACK_USER)
1001 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
1002 else(GMX_LAPACK_USER)
1003 set(LAPACK_FIND_QUIETLY ON)
1004 find_package(LAPACK)
1006 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
1008 MESSAGE(STATUS "Using internal LAPACK library")
1009 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
1011 endif(GMX_LAPACK_USER)
1012 endif(GMX_EXTERNAL_LAPACK)
1014 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1015 mark_as_advanced(GMX_EXTERNAL_BLAS)
1017 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1019 if(GMX_LOAD_PLUGINS)
1020 if(CYGWIN OR NOT WIN32)
1021 # Native Windows does not have, nor need dlopen
1022 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1023 include(gmxTestdlopen)
1024 gmx_test_dlopen(HAVE_DLOPEN)
1027 # so, should we use plug-ins?
1028 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1031 "Found the ability to use plug-ins when building shared libaries, "
1032 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1035 if(NOT GMX_VMD_PLUGIN_PATH)
1038 set(GMX_USE_PLUGINS ON)
1039 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1040 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1044 endif(GMX_LOAD_PLUGINS)
1045 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1047 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1048 if(NOT CMAKE_CROSSCOMPILING)
1049 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1051 message(STATUS "Building the man pages is not available when "
1052 "cross-compiling the developer version from git")
1055 #make sure source package contains all man pages
1056 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1057 message(FATAL_ERROR "Man pages are missing from source package.")
1060 mark_as_advanced(GMX_BUILD_MANPAGES)
1062 # Math and thread libraries must often come after all others when linking...
1064 list(APPEND GMX_EXTRA_LIBRARIES m)
1068 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1069 "Path to swindirect.h")
1070 include_directories(${COREWRAP_INCLUDE_DIR})
1071 set_property(CACHE GMX_COOL_QUOTES VALUE OFF)
1074 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1075 # these are set after everything else
1076 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
1077 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_C_FLAGS}")
1078 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${CMAKE_CXX_FLAGS}")
1079 set(CMAKE_EXE_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
1080 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
1082 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
1083 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CFLAGS}")
1084 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
1085 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
1086 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${GMXC_CXXFLAGS}")
1087 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
1088 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
1089 message("CMAKE_EXE_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1090 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1094 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1095 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1096 unset(OpenMP_C_FLAGS CACHE)
1097 unset(OpenMP_CXX_FLAGS CACHE)
1099 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
1100 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
1102 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1104 ######################################
1105 # Output compiler and CFLAGS used
1106 ######################################
1107 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1108 if (CMAKE_CXX_COMPILER_LOADED)
1109 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1112 ########################################################################
1113 # Specify install locations and which subdirectories to process #
1114 ########################################################################
1115 if ( NOT DEFINED GMXLIB )
1118 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1119 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1120 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1121 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1122 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1124 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1126 ##################################################################
1127 # Shared library settings
1128 ##################################################################
1129 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1130 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1131 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1132 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1133 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1135 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
1136 set(CMAKE_INSTALL_NAME_DIR "@rpath")
1137 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../lib")
1139 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
1143 #COPYING file: Only necessary for binary distributions.
1144 #Simpler to always install.
1145 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1147 add_subdirectory(doxygen)
1148 add_subdirectory(share)
1149 add_subdirectory(src)
1150 add_subdirectory(scripts)
1152 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1153 # Don't bother the user after the first configure pass.
1154 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1155 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1156 unset(CUDA_NOTFOUND_AUTO)
1157 unset(CUDA_NOTFOUND_MESSAGE)
1159 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1161 #######################
1163 #######################
1165 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1166 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1168 ###########################
1169 ADD_CUSTOM_TARGET(uninstall
1170 "${CMAKE_COMMAND}" -P
1171 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1172 ###########################
1174 ########################################################################
1176 ########################################################################
1179 mark_as_advanced(BUILD_TESTING)
1182 add_subdirectory(tests)