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 # override bugs on OS X where Cmake picks gcc (GNU) for C instead of system default cc (Clang).
7 set(CMAKE_C_COMPILER_INIT "cc")
12 mark_as_advanced(DART_ROOT)
14 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
15 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
16 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
18 # PROJECT_VERSION should have the following structure:
19 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
21 # The "-dev" suffix is important to keep because it makes possible to distinguish
22 # between a build from official release and a build from git release branch on a
23 # machine with no git.
25 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
26 set(PROJECT_VERSION "5.0-dev")
27 set(CUSTOM_VERSION_STRING ""
28 CACHE STRING "Custom version string (if empty, use hard-coded default)")
29 mark_as_advanced(CUSTOM_VERSION_STRING)
30 if (CUSTOM_VERSION_STRING)
31 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
32 endif (CUSTOM_VERSION_STRING)
34 # It is a bit irritating, but this has to be set separately for now!
35 SET(CPACK_PACKAGE_VERSION_MAJOR "5")
36 SET(CPACK_PACKAGE_VERSION_MINOR "0")
37 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
39 # The numerical gromacs version. It is 40600 for 4.6.0.
40 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
42 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
43 if(CPACK_PACKAGE_VERSION_PATCH)
45 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
48 # The API version tracks the numerical Gromacs version (for now).
49 # It is potentially different from the Gromacs version in the future, if
50 # the programs/libraries diverge from the presumably more stable API.
51 # The #define GMX_API_VERSION in version.h is set to this value to
52 # provide backward compatibility of software written against the Gromacs API.
53 set(API_VERSION ${NUM_VERSION})
55 # Cmake modules/macros are in a subdirectory to keep this file cleaner
56 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
58 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
59 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
62 if (GMX_USE_RELATIVE_INSTALL_PATH)
63 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
64 mark_as_advanced(GMX_INSTALL_PREFIX)
66 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
69 if(NOT CMAKE_BUILD_TYPE)
70 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
71 endif(NOT CMAKE_BUILD_TYPE)
76 set(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.")
77 mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH)
79 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
80 set(CPACK_PACKAGE_VENDOR "gromacs.org")
81 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
82 if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
83 set(CPACK_SET_DESTDIR "ON")
85 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
86 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
87 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
88 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
89 set(CPACK_SOURCE_IGNORE_FILES ".isreposource;.git;.gitignore")
90 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
91 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
92 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
94 #must come after all cpack settings!
97 set(SOURCE_IS_GIT_REPOSITORY OFF)
98 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
99 set(SOURCE_IS_GIT_REPOSITORY ON)
102 ########################################################################
103 # Check and warn if cache generated on a different host is being reused
104 ########################################################################
106 execute_process(COMMAND hostname
107 OUTPUT_VARIABLE TMP_HOSTNAME
108 OUTPUT_STRIP_TRAILING_WHITESPACE)
109 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
111 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
112 is being reused! This could lead to inconsitencies; therefore, it is
113 recommended to regenerate the cache!")
115 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
116 "Hostname of the machine where the cache was generated.")
119 ########################################################################
120 # Fix stupid flags on Windows
121 ########################################################################
122 SET(SHARED_LIBS_DEFAULT ON)
123 IF( WIN32 AND NOT CYGWIN)
124 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
125 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
126 SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows
127 # This makes windows.h not declare min/max as macros that would break
128 # C++ code using std::min/std::max.
129 add_definitions(-DNOMINMAX)
131 IF (GMX_PREFER_STATIC_LIBS)
132 #Only setting Debug and Release flags. Others configurations current not used.
133 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
134 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
135 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
136 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
137 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
138 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
139 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
140 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
143 #Workaround for cmake bug 13174. Replace deprecated options.
144 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
145 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
146 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
148 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
149 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
150 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
151 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
153 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
154 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
159 ########################################################################
160 # User input options #
161 ########################################################################
162 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
163 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
164 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
165 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
166 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
167 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
168 mark_as_advanced(GMX_POWERPC_INVSQRT)
169 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
170 mark_as_advanced(GMX_FAHCORE)
171 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
173 include(gmxDetectAcceleration)
174 if(NOT DEFINED GMX_ACCELERATION)
175 if(CMAKE_CROSSCOMPILING)
176 set(GMX_SUGGESTED_ACCELERATION "None")
177 else(CMAKE_CROSSCOMPILING)
178 gmx_detect_acceleration(GMX_SUGGESTED_ACCELERATION)
179 endif(CMAKE_CROSSCOMPILING)
180 endif(NOT DEFINED GMX_ACCELERATION)
182 set(GMX_ACCELERATION "@GMX_SUGGESTED_ACCELERATION@"
183 CACHE STRING "Accelerated kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
185 set(GMX_FFT_LIBRARY "fftw3"
186 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
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_GPU "Enable GPU acceleration" ON)
200 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
202 option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY})
203 mark_as_advanced(GMX_GIT_VERSION_INFO)
205 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
208 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static archives (not available on non-*nix platforms and it will only work if static versions of external dependencies are available and found)!" OFF)
209 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
212 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
213 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
215 ######################################################################
217 # these need ot be done early (before further tests).
218 #####################################################################
220 # cmake/Check{C,CXX}CompilerFlag.cmake are lifted from CMake git next
221 # branch (proposed for v2.8.9) to be able to detect invalid options
222 # with the Intel Compilers.
223 # Remove these files from the source tree when a CMake version that
224 # includes the features in question becomes required.
225 include(CheckCCompilerFlag)
226 include(CheckCXXCompilerFlag)
228 # OpenMP check must come before other CFLAGS!
232 #- only set linker flag, if user didn't set them manual
233 #- cmake on windows doesn't support linker flags passed to target_link_libraries
234 # (cmake treats /openmp as \openmp library file) and no openmp linker flags are needed
235 if(NOT (WIN32 AND NOT CYGWIN))
236 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
237 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
238 set(OpenMP_SHARED_LINKER_FLAGS "")
240 if(NOT DEFINED OpenMP_LINKER_FLAGS)
241 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
243 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
244 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
250 "Compiler not supporting OpenMP. This might hurt your performance a lot, "
251 "in particular with GPUs. Try using a different compiler (Intel is good on x86) "
252 "if you can - for now we are proceeding by turning off OpenMP.")
253 set(GMX_OPENMP OFF CACHE STRING "Compiler does not support OpenMP." FORCE)
261 include(gmxGetCompilerVersion)
262 get_compiler_version()
264 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
265 # Detect here whether applying a workaround is needed and will apply it later
266 # on the affected files.
267 include(gmxGCC44O3BugWorkaround)
268 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
270 ########################################################################
271 # Set up binary and library suffixing
272 ########################################################################
273 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
274 set(GMX_LIBS_SUFFIX ""
275 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
276 if (GMX_DEFAULT_SUFFIX)
277 set(GMX_BINARY_SUFFIX "")
278 set(GMX_LIBS_SUFFIX "")
280 set(GMX_BINARY_SUFFIX "_mpi")
281 set(GMX_LIBS_SUFFIX "_mpi")
284 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
285 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
288 set (GMX_BINARY_SUFFIX "-openmm")
289 set (GMX_LIBS_SUFFIX "_openmm")
291 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
292 if (NOT SUFFIX_QUIETLY)
293 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
294 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
295 endif (NOT SUFFIX_QUIETLY)
296 else(GMX_DEFAULT_SUFFIX)
297 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
298 if (NOT SUFFIX_QUIETLY)
299 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
300 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
301 endif (NOT SUFFIX_QUIETLY)
302 endif(GMX_DEFAULT_SUFFIX)
303 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
307 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
309 if(GMX_SOFTWARE_INVSQRT)
310 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
311 endif(GMX_SOFTWARE_INVSQRT)
312 if(GMX_POWERPC_INVSQRT)
313 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
314 endif(GMX_POWERPC_INVSQRT)
316 ########################################################################
317 #Process MPI settings
318 ########################################################################
319 include(gmxManageMPI)
321 #######################################################################
322 # Check for options incompatible with OpenMM build #
323 #######################################################################
325 # we'll use the built-in fft to avoid unnecessary dependencies
326 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
327 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
328 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
329 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
330 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
333 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
336 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
337 set(GMX_THREAD_MPI OFF CACHE BOOL
338 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
339 endif(GMX_THREAD_MPI)
341 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
342 set(GMX_OPENMP OFF CACHE BOOL
343 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
345 if(GMX_SOFTWARE_INVSQRT)
346 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
347 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
348 endif(GMX_SOFTWARE_INVSQRT)
349 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
350 if(NOT GMX_ACCELERATION STREQUAL "NONE")
351 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
352 set(GMX_ACCELERATION "none" CACHE STRING
353 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
356 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
359 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
361 # mark as advanced the unused variables
362 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
363 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
365 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
366 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
370 ########################################################################
371 # Basic system tests (standard libraries, headers, functions, types) #
372 ########################################################################
373 include(CheckIncludeFiles)
374 include(CheckIncludeFileCXX)
375 check_include_files(unistd.h HAVE_UNISTD_H)
376 check_include_files(pwd.h HAVE_PWD_H)
377 check_include_files(pthread.h HAVE_PTHREAD_H)
378 check_include_files(dirent.h HAVE_DIRENT_H)
379 check_include_files(sys/time.h HAVE_SYS_TIME_H)
380 check_include_files(io.h HAVE_IO_H)
381 check_include_files(sched.h HAVE_SCHED_H)
383 check_include_files(regex.h HAVE_POSIX_REGEX)
384 check_include_file_cxx(regex HAVE_CXX11_REGEX)
385 # TODO: It could be nice to inform the user if no regex support is found,
386 # as selections won't be fully functional.
388 include(CheckFunctionExists)
389 check_function_exists(strdup HAVE_STRDUP)
390 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
391 check_function_exists(memalign HAVE_MEMALIGN)
392 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
393 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
394 check_function_exists(fsync HAVE_FSYNC)
395 check_function_exists(_fileno HAVE__FILENO)
396 check_function_exists(fileno HAVE_FILENO)
397 check_function_exists(_commit HAVE__COMMIT)
398 check_function_exists(lstat HAVE_LSTAT)
399 check_function_exists(sigaction HAVE_SIGACTION)
400 check_function_exists(sysconf HAVE_SYSCONF)
401 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
402 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
403 check_function_exists(rsqrt HAVE_RSQRT)
404 check_function_exists(rsqrtf HAVE_RSQRTF)
405 check_function_exists(sqrtf HAVE_SQRTF)
407 include(CheckLibraryExists)
408 check_library_exists(m sqrt "" HAVE_LIBM)
409 check_library_exists(m cbrt "" HAVE_CBRT)
412 include(CheckTypeSize)
414 check_type_size("int" SIZEOF_INT)
415 check_type_size("long int" SIZEOF_LONG_INT)
416 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
417 check_type_size("off_t" SIZEOF_OFF_T)
418 check_type_size("void *" SIZEOF_VOIDP)
420 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
422 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
423 set(GMX_64_BIT FALSE)
424 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
426 include(TestBigEndian)
427 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
432 ########################################################################
433 # Find external packages #
434 ########################################################################
436 if(GMX_PREFER_STATIC_LIBS)
437 # On Linux .a is the static library suffix, on Mac OS X .lib can also
438 # be used, so we'll add both to the preference list.
439 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
440 if(SHARED_LIBS_DEFAULT)
441 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
442 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
443 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
444 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
445 set(SHARED_LIBS_DEFAULT OFF)
450 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
452 option(GMX_XML "Use libxml2 to parse xml files" ON)
454 find_package(LibXml2)
457 include_directories(${LIBXML2_INCLUDE_DIR})
458 set(PKG_XML libxml-2.0)
459 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
463 option(GMX_GSL "Add support for gsl" OFF)
468 include_directories(${GSL_INCLUDE_DIR})
474 option(GMX_X11 "Use X window system" OFF)
477 # X11 includes/libraries are only set in the ngmx subdirectory!
484 set(THREAD_MPI_LIB thread_mpi)
486 tmpi_get_source_list(THREAD_MPI_SRC CXX)
487 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
490 tmpi_get_source_list(THREAD_MPI_SRC CXX NOMPI)
491 endif(GMX_THREAD_MPI)
494 set(CUDA_BUILD_EMULATION OFF)
495 find_package(CUDA 3.1 REQUIRED)
496 add_definitions(-DGMX_OPENMM)
497 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
498 set(CUDA_VERBOSE_BUILD ON)
506 message(WARNING "GPU acceleration is not available in double precision, disabled!")
507 set(GMX_GPU OFF CACHE BOOL "Enable GPU acceleration" FORCE)
513 # We support CUDA >=v3.2 on *nix, but <= v4.1 doesn't work with MSVC
515 find_package(CUDA 4.1)
517 find_package(CUDA 3.2)
520 if (NOT EXISTS ${CUDA_TOOLKIT_ROOT_DIR})
521 message(FATAL_ERROR "
522 mdrun supports native GPU acceleration on NVIDIA hardware with compute
523 capability >=2.0. This requires the NVIDIA CUDA library, which was not
524 found; the location can be hinted by setting CUDA_TOOLKIT_ROOT_DIR.
526 CPU or GPU acceleration can be selected at runtime, but if you are
527 sure you can not make use of GPU acceleration, disable it by setting
528 the CMake variable GMX_GPU=OFF.")
533 In order to use GPU acceleration efficiently, mdrun requires OpenMP multithreding.
534 Without OpenMP only a single CPU core per GPU can be used which is suboptimal.
535 Note that with MPI multiple processes can be forced to use a single GPU, but this
536 typically inefficient.")
539 include(gmxManageNvccConfig)
541 # Check whether we can use atomic operations needed for polling wait for GPU
542 # (to avoid the cudaStreamSynchronize + ECC bug).
543 # With thread-MPI testing atomics has already been carried out, but without
544 # thread-MPI we need to invoke the atomics test independently.
545 if (NOT GMX_THREAD_MPI)
546 set(TEST_TMPI_ATOMICS_ONLY ON CACHE INTERNAL
547 "Test only the atomic operations of thread-MPI.")
551 # we need this linker flag in case if we have ld >= 2.22 (typically with gcc 4.5+),
552 # but it's too cumbersome to check the ld version and the flag should not hurt
553 if(CMAKE_COMPILER_IS_GNUCC)
554 set(GROMACS_LINKER_FLAGS "-Wl,--add-needed ${GROMACS_LINKER_FLAGS}")
557 # annoyingly enough, FindCUDA leaves a few variables behind as non-advanced
558 mark_as_advanced(CUDA_BUILD_CUBIN CUDA_BUILD_EMULATION CUDA_SDK_ROOT_DIR CUDA_VERBOSE_BUILD)
562 find_library(ACCELERATE_FRAMEWORK Accelerate)
563 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
570 if(WIN32 AND NOT CYGWIN)
571 set(GMX_NATIVE_WINDOWS 1)
574 # only bother with finding git and using version.h if the source is a git repo
575 if(GMX_GIT_VERSION_INFO)
576 if (NOT SOURCE_IS_GIT_REPOSITORY)
578 "Cannot generate git version information from source tree not under git. "
579 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
581 # We need at least git v1.5.3 be able to parse git's date output. If not
582 # found or the version is too small, we can't generate version information.
585 # Find out the git version
586 if(GIT_FOUND AND NOT GIT_VERSION)
587 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
588 OUTPUT_VARIABLE _exec_out
589 OUTPUT_STRIP_TRAILING_WHITESPACE)
590 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
591 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
592 mark_as_advanced(GIT_VERSION)
595 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
597 "No compatible git version found (>= 1.5.3 required). "
598 "Won't be able to generate development version information. "
599 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
603 option(GMX_INTERNAL_BOOST "Use minimal internal version of boost" OFF)
604 if ( NOT GMX_INTERNAL_BOOST )
605 find_package( Boost 1.44.0 )
606 else ( NOT GMX_INTERNAL_BOOST )
607 set (Boost_FOUND FALSE)
608 endif( NOT GMX_INTERNAL_BOOST )
610 if(Boost_FOUND AND NOT Boost_VERSION VERSION_LESS "104400" )
611 include_directories(${Boost_INCLUDE_DIRS})
613 if(NOT BOOST_QUIETLY)
614 message("Boost >= 1.44 not found. Using minimal internal version. Not recommended if GROMACS is used as library!")
616 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
617 add_definitions( -DBOOST_NO_TYPEID ) #TYPEID not supported for minimal internal version (would add significant more code)
618 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
619 # (from share/template/)
620 # TODO: Reorder stuff such that INCL_INSTALL_DIR could be used here
621 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${GMX_INSTALL_PREFIX}include/gromacs/external/boost")
622 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
623 DESTINATION ${GMX_INSTALL_PREFIX}include/gromacs/external/boost
624 COMPONENT development)
626 set(BOOST_QUIETLY TRUE CACHE INTERNAL "")
629 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ON)
631 set(GMX_BUILD_UNITTESTS OFF)
632 endif (LIBXML2_FOUND)
633 mark_as_advanced(GMX_BUILD_UNITTESTS)
634 set(MEMORYCHECK_SUPPRESSIONS_FILE ${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp)
636 ########################################################################
637 # Generate development version info for cache
638 ########################################################################
639 # set(GEN_VERSION_INFO_INTERNAL "ON")
640 # include(gmxGenerateVersionString)
642 ########################################################################
643 # Our own GROMACS tests
644 ########################################################################
646 add_definitions( -DHAVE_CONFIG_H )
647 include_directories(${CMAKE_SOURCE_DIR}/src)
648 # Required for config.h, maybe should only be set in src/CMakeLists.txt
649 include_directories(${CMAKE_BINARY_DIR}/src)
650 # Required for gmx_header_config_gen.h to be found before installation
651 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
652 # Required for now to make old code compile
653 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
655 include(gmxTestInlineASM)
656 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
658 include(gmxSetBuildInformation)
659 gmx_set_build_information()
660 if(BUILD_CPU_FEATURES MATCHES "rdtscp")
661 # The timestep counter headers do not include config.h
662 add_definitions(-DHAVE_RDTSCP)
663 endif(BUILD_CPU_FEATURES MATCHES "rdtscp")
665 include(gmxTestFloatFormat)
666 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
667 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
668 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
670 include(gmxTestLargeFiles)
671 gmx_test_large_files(GMX_LARGEFILES)
673 include(gmxTestSignal)
674 gmx_test_sigusr1(HAVE_SIGUSR1)
676 include(gmxTestInline)
677 gmx_test_inline(INLINE_KEYWORD)
679 include(gmxTestRestrict)
680 gmx_test_restrict(RESTRICT_KEYWORD)
682 include(gmxTestPipes)
683 gmx_test_pipes(HAVE_PIPES)
685 include(gmxTestIsfinite)
686 gmx_test_isfinite(HAVE_ISFINITE)
687 gmx_test__isfinite(HAVE__ISFINITE)
688 gmx_test__finite(HAVE__FINITE)
690 include(gmxTestCXX11)
691 gmx_test_cxx11(GMX_CXX11 CXX11_FLAG)
692 set(GROMACS_CXX_FLAGS "${CXX11_FLAG} ${GROMACS_CXX_FLAGS}")
694 #FIXME: add proper solution for progate all but cxx11 flag
695 set(CUDA_PROPAGATE_HOST_FLAGS no)
696 message(WARNING "Please manually add compiler flags to CUDA_NVCC_FLAGS. Automatic propogation temporary not working.")
700 gmx_test_xdr(GMX_SYSTEM_XDR)
701 if(NOT GMX_SYSTEM_XDR)
702 set(GMX_INTERNAL_XDR 1)
703 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
704 endif(NOT GMX_SYSTEM_XDR)
706 # Process nonbonded accelerated kernels settings
707 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
708 if(${GMX_ACCELERATION} STREQUAL "NONE")
710 elseif(${GMX_ACCELERATION} STREQUAL "SSE2")
712 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
713 if(NOT GNU_SSE2_CFLAG)
714 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
715 endif(NOT GNU_SSE2_CFLAG)
717 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
718 if(NOT GNU_SSE2_CXXFLAG)
719 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
720 endif(NOT GNU_SSE2_CXXFLAG)
722 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
724 # Only test the include after we have tried to add the correct flag for SSE2 support
725 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
727 if(NOT HAVE_EMMINTRIN_H)
728 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
729 endif(NOT HAVE_EMMINTRIN_H)
731 # The user should not be able to set this orthogonally to the acceleration
733 if (NOT ACCELERATION_QUIETLY)
734 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
737 elseif(${GMX_ACCELERATION} STREQUAL "SSE4.1")
739 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
740 if (NOT GNU_SSE4_CFLAG)
741 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
742 endif(NOT GNU_SSE4_CFLAG)
743 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
744 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
745 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
746 # intrinsics when SSE2 support is enabled, so we try that instead.
747 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
748 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
750 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
751 if (NOT GNU_SSE4_CXXFLAG)
752 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
753 endif(NOT GNU_SSE4_CXXFLAG)
754 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
755 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
756 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
757 # intrinsics when SSE2 support is enabled, so we try that instead.
758 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
759 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
761 # This must come after we have added the -msse4.1 flag on some platforms.
762 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
764 if(NOT HAVE_SMMINTRIN_H)
765 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
766 endif(NOT HAVE_SMMINTRIN_H)
768 # The user should not be able to set this orthogonally to the acceleration
769 set(GMX_X86_SSE4_1 1)
771 if (NOT ACCELERATION_QUIETLY)
772 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
775 elseif(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_ACCELERATION} STREQUAL "AVX_256")
777 # Set the AVX compiler flag for both these choices!
779 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
780 if (NOT GNU_AVX_CFLAG)
781 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
782 endif (NOT GNU_AVX_CFLAG)
783 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
784 message(WARNING "No C AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
785 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
787 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
788 if (NOT GNU_AVX_CXXFLAG)
789 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
790 endif (NOT GNU_AVX_CXXFLAG)
791 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
792 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
793 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
795 # Only test the header after we have tried to add the flag for AVX support
796 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
798 if(NOT HAVE_IMMINTRIN_H)
799 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
800 endif(NOT HAVE_IMMINTRIN_H)
802 # AMD says we should include x86intrin.h for FMA support, but MSVC seems to do fine without it, so don't require it.
803 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
805 # The user should not be able to set this orthogonally to the acceleration
806 set(GMX_X86_SSE4_1 1)
809 # But just enable one of the choices internally...
810 if(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA")
811 set(GMX_X86_AVX_128_FMA 1)
812 if (NOT ACCELERATION_QUIETLY)
813 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
816 # If we are not doing AVX_128, it must be AVX_256...
817 set(GMX_X86_AVX_256 1)
818 if (NOT ACCELERATION_QUIETLY)
819 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
823 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
825 # Fortran is temporarily disabled while we push in nbNxN kernels.
826 # We need to fake it a bit here to avoid jenkins build errors!
827 # add_definitions(-DGMX_FORTRAN)
829 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
830 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
831 if (NOT ACCELERATION_QUIETLY)
832 message(STATUS "Configuring for BlueGene")
835 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
836 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
837 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
838 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
839 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
840 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
841 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
842 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
843 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
844 # Access to /etc/passwd is not available on the back end of BlueGene,
845 # despite being detected by CMake. This can cause linker warnings
846 # about harmless things in src/gmxlib/string2.h.
848 # The automatic testing for endianness does not work for the BlueGene cross-compiler
849 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
850 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
851 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
853 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
854 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
855 else(${GMX_ACCELERATION} STREQUAL "NONE")
856 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
857 endif(${GMX_ACCELERATION} STREQUAL "NONE")
858 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
860 if(GMX_FORTRAN OR GMX_POWER6)
862 message(FATAL_ERROR "FORTRAN/POWER6 is incompatible with thread-MPI and only provides a speed-up on certain IBM compilers. Disable FORTRAN (or threads if you really want to use FORTRAN kernels).")
863 endif(GMX_THREAD_MPI)
864 enable_language(Fortran)
865 include(FortranCInterface)
866 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
867 if(extra_under_score)
869 endif(extra_under_score)
871 set(prefix "${prefix} ##")
874 set(suffix "## ${suffix}")
876 set(extrasuffix "${suffix}${extrasuffix}")
880 # Don't know if this is needed, but it can't hurt
881 set(extrasuffix "## ${extrasuffix}")
886 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
887 # The underscored versions are not currently used.
888 #set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
890 set(F77_FUNCDEF "${prefix} name ${suffix}")
891 #set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
893 else(GMX_FORTRAN OR GMX_POWER6)
894 set(F77_FUNCDEF "name ## _")
895 #set(F77_FUNCDEF_ "name ## _")
896 endif(GMX_FORTRAN OR GMX_POWER6)
898 # Process QM/MM Settings
899 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
900 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
901 set(GMX_QMMM_GAUSSIAN 1)
902 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
903 set(GMX_QMMM_MOPAC 1)
904 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
905 set(GMX_QMMM_GAMESS 1)
906 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
908 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
910 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
911 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
912 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
914 # Process FFT library settings - if not OpenMM build
915 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
918 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
924 find_package(FFTW COMPONENTS ${FFTW})
925 string(TOUPPER "${FFTW}" FFTW)
926 set(PKG_FFT "${${FFTW}_PKG}")
927 include_directories(${${FFTW}_INCLUDE_DIRS})
928 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
929 if(NOT ${FFTW}_FOUND)
930 MESSAGE(FATAL_ERROR "Cannot find FFTW3 (with correct precision - libfftw3f for single precision GROMACS or libfftw3 for double precision GROMACS). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
931 endif(NOT ${FFTW}_FOUND)
935 if (NOT ${GMX_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
936 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
937 endif (NOT ${GMX_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
939 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
940 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
941 find_package(MKL REQUIRED)
942 include_directories(${MKL_INCLUDE_DIR})
943 set(FFT_LIBRARIES ${MKL_LIBRARIES})
944 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
949 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
950 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
951 # set(GMX_FFT_ACML 1)
952 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
953 MESSAGE(STATUS "Using internal FFT library - fftpack")
954 set(GMX_FFT_FFTPACK 1)
955 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
956 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
957 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
959 # enable threaded fftw3 if we've found it
960 if(FFTW3_THREADS OR FFTW3F_THREADS)
961 add_definitions(-DFFT5D_FFTW_THREADS)
964 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
965 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
966 # MKL has BLAS/LAPACK routines
967 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
968 if(GMX_EXTERNAL_BLAS)
970 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
972 set(BLAS_FIND_QUIETLY ON)
975 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
977 MESSAGE(STATUS "Using internal BLAS library")
978 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
981 endif(GMX_EXTERNAL_BLAS)
982 if(GMX_EXTERNAL_LAPACK)
984 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
985 else(GMX_LAPACK_USER)
986 set(LAPACK_FIND_QUIETLY ON)
989 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
991 MESSAGE(STATUS "Using internal LAPACK library")
992 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
994 endif(GMX_LAPACK_USER)
995 endif(GMX_EXTERNAL_LAPACK)
997 mark_as_advanced(GMX_EXTERNAL_LAPACK)
998 mark_as_advanced(GMX_EXTERNAL_BLAS)
1000 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1002 if(GMX_LOAD_PLUGINS)
1003 if(CYGWIN OR NOT WIN32)
1004 # Native Windows does not have, nor need dlopen
1005 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1006 include(gmxTestdlopen)
1007 gmx_test_dlopen(HAVE_DLOPEN)
1010 # so, should we use plug-ins?
1011 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1014 "Found the ability to use plug-ins when building shared libaries, "
1015 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1018 if(NOT GMX_VMD_PLUGIN_PATH)
1021 set(GMX_USE_PLUGINS ON)
1022 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1023 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1027 endif(GMX_LOAD_PLUGINS)
1028 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1030 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1031 if(NOT CMAKE_CROSSCOMPILING)
1032 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1034 message(STATUS "Building the man pages is not available when "
1035 "cross-compiling the developer version from git")
1038 #make sure source package contains all man pages
1039 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1040 message(FATAL_ERROR "Man pages are missing from source package.")
1043 mark_as_advanced(GMX_BUILD_MANPAGES)
1045 # Math and thread libraries must often come after all others when linking...
1047 list(APPEND GMX_EXTRA_LIBRARIES m)
1051 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1052 "Path to swindirect.h")
1053 include_directories(${COREWRAP_INCLUDE_DIR})
1056 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1057 # these are set after everything else
1058 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1059 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1061 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1062 "Flags used by the compiler during all build types" FORCE)
1063 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1064 "Flags used by the compiler during all build types" FORCE)
1065 set(CMAKE_EXE_LINKER_FLAGS
1066 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1067 CACHE STRING "Linker flags for creating executables" FORCE)
1068 set(CMAKE_SHARED_LINKER_FLAGS
1069 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1070 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1071 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1074 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1075 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1076 unset(OpenMP_C_FLAGS CACHE)
1077 unset(OpenMP_CXX_FLAGS CACHE)
1078 unset(OpenMP_LINKER_FLAGS CACHE)
1079 unset(OpenMP_SHARED_LINKER_FLAGS)
1081 ######################################
1082 # Output compiler and CFLAGS used
1083 ######################################
1084 execute_process(COMMAND ${CMAKE_C_COMPILER} --version RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1085 #try executing just the compiler command if that failed...
1087 execute_process(COMMAND ${CMAKE_C_COMPILER} RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1089 string(LENGTH "${CC_VERSION}" len)
1091 string(REGEX MATCH "[^\n]+" CC_VERSION "${CC_VERSION}")
1094 set(BUILD_COMPILER "@CMAKE_C_COMPILER@ @CMAKE_C_COMPILER_ID@ @CC_VERSION@")
1095 set(BUILD_CFLAGS "@CMAKE_C_FLAGS@")
1096 if(CMAKE_BUILD_TYPE STREQUAL "Debug")
1097 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_DEBUG@")
1098 elseif(CMAKE_BUILD_TYPE STREQUAL "Release")
1099 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELEASE@")
1100 elseif(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")
1101 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_MINSIZEREL@")
1102 elseif(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo")
1103 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELWITHDEBINFO@")
1107 ########################################################################
1108 # Specify install locations and which subdirectories to process #
1109 ########################################################################
1110 if ( NOT DEFINED GMXLIB )
1113 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1114 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1115 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1116 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1117 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1119 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1121 ##################################################################
1122 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1123 ##################################################################
1124 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1125 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1126 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1127 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1128 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1131 #COPYING file: Only necessary for binary distributions.
1132 #Simpler to always install.
1133 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1135 add_subdirectory(doxygen)
1136 add_subdirectory(share)
1137 add_subdirectory(src)
1138 add_subdirectory(scripts)
1140 #######################
1142 #######################
1144 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1145 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1147 ###########################
1148 ADD_CUSTOM_TARGET(uninstall
1149 "${CMAKE_COMMAND}" -P
1150 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1151 ###########################
1154 ########################################################################
1156 ########################################################################
1159 mark_as_advanced(BUILD_TESTING)
1162 add_subdirectory(tests)