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 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
63 mark_as_advanced(GMX_INSTALL_PREFIX)
65 if(NOT CMAKE_BUILD_TYPE)
66 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
67 endif(NOT CMAKE_BUILD_TYPE)
72 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
73 set(CPACK_PACKAGE_VENDOR "gromacs.org")
74 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
75 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
76 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
77 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
78 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
79 set(CPACK_SOURCE_IGNORE_FILES ".isreposource;.git;.gitignore")
80 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
81 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
82 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
84 #must come after all cpack settings!
87 set(SOURCE_IS_GIT_REPOSITORY OFF)
88 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
89 set(SOURCE_IS_GIT_REPOSITORY ON)
92 ########################################################################
93 # Check and warn if cache generated on a different host is being reused
94 ########################################################################
96 execute_process(COMMAND hostname
97 OUTPUT_VARIABLE TMP_HOSTNAME
98 OUTPUT_STRIP_TRAILING_WHITESPACE)
99 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
101 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
102 is being reused! This could lead to inconsitencies; therefore, it is
103 recommended to regenerate the cache!")
105 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
106 "Hostname of the machine where the cache was generated.")
109 ########################################################################
110 # Fix stupid flags on Windows
111 ########################################################################
112 SET(SHARED_LIBS_DEFAULT ON)
113 IF( WIN32 AND NOT CYGWIN)
114 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
115 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
116 SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows
117 # This makes windows.h not declare min/max as macros that would break
118 # C++ code using std::min/std::max.
119 add_definitions(-DNOMINMAX)
121 IF (GMX_PREFER_STATIC_LIBS)
122 #Only setting Debug and Release flags. Others configurations current not used.
123 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
124 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
125 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
126 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
127 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
128 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
129 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
130 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
133 #Workaround for cmake bug 13174. Replace deprecated options.
134 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
135 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
136 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
138 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
139 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
140 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
141 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
143 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
144 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
149 ########################################################################
150 # User input options #
151 ########################################################################
152 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
153 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
154 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
155 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
156 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
157 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
158 mark_as_advanced(GMX_POWERPC_INVSQRT)
159 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
160 mark_as_advanced(GMX_FAHCORE)
161 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
163 include(gmxDetectAcceleration)
164 if(NOT DEFINED GMX_ACCELERATION)
165 if(CMAKE_CROSSCOMPILING)
166 set(GMX_SUGGESTED_ACCELERATION "None")
167 else(CMAKE_CROSSCOMPILING)
168 gmx_detect_acceleration(GMX_SUGGESTED_ACCELERATION)
169 endif(CMAKE_CROSSCOMPILING)
170 endif(NOT DEFINED GMX_ACCELERATION)
172 set(GMX_ACCELERATION "@GMX_SUGGESTED_ACCELERATION@"
173 CACHE STRING "Accelerated kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
175 set(GMX_FFT_LIBRARY "fftw3"
176 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
177 option(GMX_DISABLE_FFTW_MEASURE
178 "Do not optimize FFTW setups (not needed with SSE)" OFF)
179 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
180 set(GMX_QMMM_PROGRAM "none"
181 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
182 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
183 mark_as_advanced(GMX_BROKEN_CALLOC)
184 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
185 mark_as_advanced(GMX_MPI_IN_PLACE)
186 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
187 mark_as_advanced(GMX_LOAD_PLUGINS)
189 option(GMX_GPU "Enable GPU acceleration" ON)
190 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
192 option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY})
193 mark_as_advanced(GMX_GIT_VERSION_INFO)
195 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
197 option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON)
201 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static archives (not available on non-*nix platforms and it will only work if static versions of external dependencies are available and found)!" OFF)
202 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
205 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
206 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
208 ######################################################################
210 # these need ot be done early (before further tests).
211 #####################################################################
213 # cmake/Check{C,CXX}CompilerFlag.cmake are lifted from CMake git next
214 # branch (proposed for v2.8.9) to be able to detect invalid options
215 # with the Intel Compilers.
216 # Remove these files from the source tree when a CMake version that
217 # includes the features in question becomes required.
218 include(CheckCCompilerFlag)
219 include(CheckCXXCompilerFlag)
221 # OpenMP check must come before other CFLAGS!
225 #- only set linker flag, if user didn't set them manual
226 #- cmake on windows doesn't support linker flags passed to target_link_libraries
227 # (cmake treats /openmp as \openmp library file) and no openmp linker flags are needed
228 if(NOT (WIN32 AND NOT CYGWIN))
229 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
230 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
231 set(OpenMP_SHARED_LINKER_FLAGS "")
233 if(NOT DEFINED OpenMP_LINKER_FLAGS)
234 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
236 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
237 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
243 "Compiler not supporting OpenMP. This might hurt your performance a lot, "
244 "in particular with GPUs. Try using a different compiler (Intel is good on x86) "
245 "if you can - for now we are proceeding by turning off OpenMP.")
246 set(GMX_OPENMP OFF CACHE STRING "Compiler does not support OpenMP." FORCE)
254 include(gmxGetCompilerVersion)
255 get_compiler_version()
257 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
258 # Detect here whether applying a workaround is needed and will apply it later
259 # on the affected files.
260 include(gmxGCC44O3BugWorkaround)
261 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
263 ########################################################################
264 # Set up binary and library suffixing
265 ########################################################################
266 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
267 set(GMX_LIBS_SUFFIX ""
268 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
269 if (GMX_DEFAULT_SUFFIX)
270 set(GMX_BINARY_SUFFIX "")
271 set(GMX_LIBS_SUFFIX "")
273 set(GMX_BINARY_SUFFIX "_mpi")
274 set(GMX_LIBS_SUFFIX "_mpi")
277 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
278 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
281 set (GMX_BINARY_SUFFIX "-openmm")
282 set (GMX_LIBS_SUFFIX "_openmm")
284 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
285 if (NOT SUFFIX_QUIETLY)
286 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
287 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
288 endif (NOT SUFFIX_QUIETLY)
289 else(GMX_DEFAULT_SUFFIX)
290 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
291 if (NOT SUFFIX_QUIETLY)
292 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
293 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
294 endif (NOT SUFFIX_QUIETLY)
295 endif(GMX_DEFAULT_SUFFIX)
296 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
300 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
302 if(GMX_SOFTWARE_INVSQRT)
303 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
304 endif(GMX_SOFTWARE_INVSQRT)
305 if(GMX_POWERPC_INVSQRT)
306 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
307 endif(GMX_POWERPC_INVSQRT)
309 ########################################################################
310 #Process MPI settings
311 ########################################################################
312 include(gmxManageMPI)
314 #######################################################################
315 # Check for options incompatible with OpenMM build #
316 #######################################################################
318 # we'll use the built-in fft to avoid unnecessary dependencies
319 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
320 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
321 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
322 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
323 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
326 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
329 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
330 set(GMX_THREAD_MPI OFF CACHE BOOL
331 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
332 endif(GMX_THREAD_MPI)
334 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
335 set(GMX_OPENMP OFF CACHE BOOL
336 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
338 if(GMX_SOFTWARE_INVSQRT)
339 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
340 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
341 endif(GMX_SOFTWARE_INVSQRT)
342 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
343 if(NOT GMX_ACCELERATION STREQUAL "NONE")
344 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
345 set(GMX_ACCELERATION "none" CACHE STRING
346 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
349 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
352 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
354 # mark as advanced the unused variables
355 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
356 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
358 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
359 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
363 ########################################################################
364 # Basic system tests (standard libraries, headers, functions, types) #
365 ########################################################################
366 include(CheckIncludeFiles)
367 include(CheckIncludeFileCXX)
368 check_include_files(unistd.h HAVE_UNISTD_H)
369 check_include_files(pwd.h HAVE_PWD_H)
370 check_include_files(pthread.h HAVE_PTHREAD_H)
371 check_include_files(dirent.h HAVE_DIRENT_H)
372 check_include_files(sys/time.h HAVE_SYS_TIME_H)
373 check_include_files(io.h HAVE_IO_H)
374 check_include_files(sched.h HAVE_SCHED_H)
376 check_include_files(regex.h HAVE_POSIX_REGEX)
377 check_include_file_cxx(regex HAVE_CXX11_REGEX)
378 # TODO: It could be nice to inform the user if no regex support is found,
379 # as selections won't be fully functional.
381 include(CheckFunctionExists)
382 check_function_exists(strdup HAVE_STRDUP)
383 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
384 check_function_exists(memalign HAVE_MEMALIGN)
385 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
386 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
387 check_function_exists(fsync HAVE_FSYNC)
388 check_function_exists(_fileno HAVE__FILENO)
389 check_function_exists(fileno HAVE_FILENO)
390 check_function_exists(_commit HAVE__COMMIT)
391 check_function_exists(lstat HAVE_LSTAT)
392 check_function_exists(sigaction HAVE_SIGACTION)
393 check_function_exists(sysconf HAVE_SYSCONF)
394 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
395 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
396 check_function_exists(rsqrt HAVE_RSQRT)
397 check_function_exists(rsqrtf HAVE_RSQRTF)
398 check_function_exists(sqrtf HAVE_SQRTF)
400 include(CheckLibraryExists)
401 check_library_exists(m sqrt "" HAVE_LIBM)
402 check_library_exists(m cbrt "" HAVE_CBRT)
405 include(CheckTypeSize)
407 check_type_size("int" SIZEOF_INT)
408 check_type_size("long int" SIZEOF_LONG_INT)
409 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
410 check_type_size("off_t" SIZEOF_OFF_T)
411 check_type_size("void *" SIZEOF_VOIDP)
413 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
415 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
416 set(GMX_64_BIT FALSE)
417 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
419 include(TestBigEndian)
420 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
425 ########################################################################
426 # Find external packages #
427 ########################################################################
429 if(GMX_PREFER_STATIC_LIBS)
430 # On Linux .a is the static library suffix, on Mac OS X .lib can also
431 # be used, so we'll add both to the preference list.
432 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
433 if(SHARED_LIBS_DEFAULT)
434 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
435 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
436 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
437 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
438 set(SHARED_LIBS_DEFAULT OFF)
443 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
445 option(GMX_XML "Use libxml2 to parse xml files" ON)
447 find_package(LibXml2)
450 include_directories(${LIBXML2_INCLUDE_DIR})
451 set(PKG_XML libxml-2.0)
452 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
456 option(GMX_GSL "Add support for gsl" OFF)
461 include_directories(${GSL_INCLUDE_DIR})
467 option(GMX_X11 "Use X window system" OFF)
470 # X11 includes/libraries are only set in the ngmx subdirectory!
477 set(THREAD_MPI_LIB thread_mpi)
479 tmpi_get_source_list(THREAD_MPI_SRC CXX)
480 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
483 tmpi_get_source_list(THREAD_MPI_SRC CXX NOMPI)
484 endif(GMX_THREAD_MPI)
487 set(CUDA_BUILD_EMULATION OFF)
488 find_package(CUDA 3.1 REQUIRED)
489 add_definitions(-DGMX_OPENMM)
490 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
491 set(CUDA_VERBOSE_BUILD ON)
499 message(WARNING "GPU acceleration is not available in double precision, disabled!")
500 set(GMX_GPU OFF CACHE BOOL "Enable GPU acceleration" FORCE)
506 # We support CUDA >=v3.2 on *nix, but <= v4.1 doesn't work with MSVC
508 find_package(CUDA 4.1)
510 find_package(CUDA 3.2)
513 if (NOT EXISTS ${CUDA_TOOLKIT_ROOT_DIR})
514 message(FATAL_ERROR "
515 mdrun supports native GPU acceleration on NVIDIA hardware with compute
516 capability >=2.0. This requires the NVIDIA CUDA library, which was not
517 found; the location can be hinted by setting CUDA_TOOLKIT_ROOT_DIR.
519 CPU or GPU acceleration can be selected at runtime, but if you are
520 sure you can not make use of GPU acceleration, disable it by setting
521 the CMake variable GMX_GPU=OFF.")
526 In order to use GPU acceleration efficiently, mdrun requires OpenMP multithreding.
527 Without OpenMP only a single CPU core per GPU can be used which is suboptimal.
528 Note that with MPI multiple processes can be forced to use a single GPU, but this
529 typically inefficient.")
532 include(gmxManageNvccConfig)
534 # Check whether we can use atomic operations needed for polling wait for GPU
535 # (to avoid the cudaStreamSynchronize + ECC bug).
536 # With thread-MPI testing atomics has already been carried out, but without
537 # thread-MPI we need to invoke the atomics test independently.
538 if (NOT GMX_THREAD_MPI)
539 set(TEST_TMPI_ATOMICS_ONLY ON CACHE INTERNAL
540 "Test only the atomic operations of thread-MPI.")
544 # we need this linker flag in case if we have ld >= 2.22 (typically with gcc 4.5+),
545 # but it's too cumbersome to check the ld version and the flag should not hurt
546 if(CMAKE_COMPILER_IS_GNUCC)
547 set(GROMACS_LINKER_FLAGS "-Wl,--add-needed ${GROMACS_LINKER_FLAGS}")
550 # annoyingly enough, FindCUDA leaves a few variables behind as non-advanced
551 mark_as_advanced(CUDA_BUILD_CUBIN CUDA_BUILD_EMULATION CUDA_SDK_ROOT_DIR CUDA_VERBOSE_BUILD)
555 find_library(ACCELERATE_FRAMEWORK Accelerate)
556 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
563 if(WIN32 AND NOT CYGWIN)
564 set(GMX_NATIVE_WINDOWS 1)
567 # only bother with finding git and using version.h if the source is a git repo
568 if(GMX_GIT_VERSION_INFO)
569 if (NOT SOURCE_IS_GIT_REPOSITORY)
571 "Cannot generate git version information from source tree not under git. "
572 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
574 # We need at least git v1.5.3 be able to parse git's date output. If not
575 # found or the version is too small, we can't generate version information.
578 # Find out the git version
579 if(GIT_FOUND AND NOT GIT_VERSION)
580 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
581 OUTPUT_VARIABLE _exec_out
582 OUTPUT_STRIP_TRAILING_WHITESPACE)
583 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
584 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
585 mark_as_advanced(GIT_VERSION)
588 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
590 "No compatible git version found (>= 1.5.3 required). "
591 "Won't be able to generate development version information. "
592 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
596 option(GMX_INTERNAL_BOOST "Use minimal internal version of boost" OFF)
597 if ( NOT GMX_INTERNAL_BOOST )
598 find_package( Boost 1.44.0 )
599 else ( NOT GMX_INTERNAL_BOOST )
600 set (Boost_FOUND FALSE)
601 endif( NOT GMX_INTERNAL_BOOST )
603 if(Boost_FOUND AND NOT Boost_VERSION VERSION_LESS "104400" )
604 include_directories(${Boost_INCLUDE_DIRS})
606 if(NOT BOOST_QUIETLY)
607 message("Boost >= 1.44 not found. Using minimal internal version. Not recommended if GROMACS is used as library!")
609 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
610 add_definitions( -DBOOST_NO_TYPEID ) #TYPEID not supported for minimal internal version (would add significant more code)
611 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
612 # (from share/template/)
613 # TODO: Reorder stuff such that INCL_INSTALL_DIR could be used here
614 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${GMX_INSTALL_PREFIX}include/gromacs/external/boost")
615 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
616 DESTINATION ${GMX_INSTALL_PREFIX}include/gromacs/external/boost
617 COMPONENT development)
619 set(BOOST_QUIETLY TRUE CACHE INTERNAL "")
622 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ON)
624 set(GMX_BUILD_UNITTESTS OFF)
625 endif (LIBXML2_FOUND)
626 mark_as_advanced(GMX_BUILD_UNITTESTS)
627 set(MEMORYCHECK_SUPPRESSIONS_FILE ${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp)
629 ########################################################################
630 # Generate development version info for cache
631 ########################################################################
632 # set(GEN_VERSION_INFO_INTERNAL "ON")
633 # include(gmxGenerateVersionString)
635 ########################################################################
636 # Our own GROMACS tests
637 ########################################################################
639 add_definitions( -DHAVE_CONFIG_H )
640 include_directories(${CMAKE_SOURCE_DIR}/src)
641 # Required for config.h, maybe should only be set in src/CMakeLists.txt
642 include_directories(${CMAKE_BINARY_DIR}/src)
643 # Required for gmx_header_config_gen.h to be found before installation
644 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
645 # Required for now to make old code compile
646 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
648 include(gmxTestInlineASM)
649 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
651 include(gmxSetBuildInformation)
652 gmx_set_build_information()
653 if(BUILD_CPU_FEATURES MATCHES "rdtscp")
654 # The timestep counter headers do not include config.h
655 add_definitions(-DHAVE_RDTSCP)
656 endif(BUILD_CPU_FEATURES MATCHES "rdtscp")
658 include(gmxTestFloatFormat)
659 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
660 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
661 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
663 include(gmxTestLargeFiles)
664 gmx_test_large_files(GMX_LARGEFILES)
666 include(gmxTestSignal)
667 gmx_test_sigusr1(HAVE_SIGUSR1)
669 include(gmxTestInline)
670 gmx_test_inline(INLINE_KEYWORD)
672 include(gmxTestRestrict)
673 gmx_test_restrict(RESTRICT_KEYWORD)
675 include(gmxTestPipes)
676 gmx_test_pipes(HAVE_PIPES)
678 include(gmxTestIsfinite)
679 gmx_test_isfinite(HAVE_ISFINITE)
680 gmx_test__isfinite(HAVE__ISFINITE)
681 gmx_test__finite(HAVE__FINITE)
683 include(gmxTestCXX11)
684 gmx_test_cxx11(GMX_CXX11 CXX11_FLAG)
685 set(GROMACS_CXX_FLAGS "${CXX11_FLAG} ${GROMACS_CXX_FLAGS}")
687 #FIXME: add proper solution for progate all but cxx11 flag
688 set(CUDA_PROPAGATE_HOST_FLAGS no)
689 message(WARNING "Please manually add compiler flags to CUDA_NVCC_FLAGS. Automatic propogation temporary not working.")
693 gmx_test_xdr(GMX_SYSTEM_XDR)
694 if(NOT GMX_SYSTEM_XDR)
695 set(GMX_INTERNAL_XDR 1)
696 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
697 endif(NOT GMX_SYSTEM_XDR)
699 # Process nonbonded accelerated kernels settings
700 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
701 if(${GMX_ACCELERATION} STREQUAL "NONE")
703 elseif(${GMX_ACCELERATION} STREQUAL "SSE2")
705 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
706 if(NOT GNU_SSE2_CFLAG)
707 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
708 endif(NOT GNU_SSE2_CFLAG)
710 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
711 if(NOT GNU_SSE2_CXXFLAG)
712 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
713 endif(NOT GNU_SSE2_CXXFLAG)
715 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
717 # Only test the include after we have tried to add the correct flag for SSE2 support
718 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
720 if(NOT HAVE_EMMINTRIN_H)
721 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
722 endif(NOT HAVE_EMMINTRIN_H)
724 # The user should not be able to set this orthogonally to the acceleration
726 if (NOT ACCELERATION_QUIETLY)
727 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
730 elseif(${GMX_ACCELERATION} STREQUAL "SSE4.1")
732 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
733 if (NOT GNU_SSE4_CFLAG)
734 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
735 endif(NOT GNU_SSE4_CFLAG)
736 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
737 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
738 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
739 # intrinsics when SSE2 support is enabled, so we try that instead.
740 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
741 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
743 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
744 if (NOT GNU_SSE4_CXXFLAG)
745 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
746 endif(NOT GNU_SSE4_CXXFLAG)
747 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
748 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
749 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
750 # intrinsics when SSE2 support is enabled, so we try that instead.
751 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
752 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
754 # This must come after we have added the -msse4.1 flag on some platforms.
755 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
757 if(NOT HAVE_SMMINTRIN_H)
758 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
759 endif(NOT HAVE_SMMINTRIN_H)
761 # The user should not be able to set this orthogonally to the acceleration
762 set(GMX_X86_SSE4_1 1)
764 if (NOT ACCELERATION_QUIETLY)
765 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
768 elseif(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_ACCELERATION} STREQUAL "AVX_256")
770 # Set the AVX compiler flag for both these choices!
772 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
773 if (NOT GNU_AVX_CFLAG)
774 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
775 endif (NOT GNU_AVX_CFLAG)
776 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
777 message(WARNING "No C AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
778 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
780 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
781 if (NOT GNU_AVX_CXXFLAG)
782 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
783 endif (NOT GNU_AVX_CXXFLAG)
784 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
785 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
786 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
788 # Only test the header after we have tried to add the flag for AVX support
789 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
791 if(NOT HAVE_IMMINTRIN_H)
792 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
793 endif(NOT HAVE_IMMINTRIN_H)
795 # AMD says we should include x86intrin.h for FMA support, but MSVC seems to do fine without it, so don't require it.
796 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
798 # The user should not be able to set this orthogonally to the acceleration
799 set(GMX_X86_SSE4_1 1)
802 # But just enable one of the choices internally...
803 if(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA")
804 set(GMX_X86_AVX_128_FMA 1)
805 if (NOT ACCELERATION_QUIETLY)
806 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
809 # If we are not doing AVX_128, it must be AVX_256...
810 set(GMX_X86_AVX_256 1)
811 if (NOT ACCELERATION_QUIETLY)
812 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
816 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
818 # Fortran is temporarily disabled while we push in nbNxN kernels.
819 # We need to fake it a bit here to avoid jenkins build errors!
820 # add_definitions(-DGMX_FORTRAN)
822 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
823 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
824 if (NOT ACCELERATION_QUIETLY)
825 message(STATUS "Configuring for BlueGene")
828 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
829 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
830 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
831 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
832 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
833 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
834 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
835 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
836 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
837 # Access to /etc/passwd is not available on the back end of BlueGene,
838 # despite being detected by CMake. This can cause linker warnings
839 # about harmless things in src/gmxlib/string2.h.
841 # The automatic testing for endianness does not work for the BlueGene cross-compiler
842 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
843 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
844 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
846 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
847 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
848 else(${GMX_ACCELERATION} STREQUAL "NONE")
849 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
850 endif(${GMX_ACCELERATION} STREQUAL "NONE")
851 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
853 if(GMX_FORTRAN OR GMX_POWER6)
855 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).")
856 endif(GMX_THREAD_MPI)
857 enable_language(Fortran)
858 include(FortranCInterface)
859 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
860 if(extra_under_score)
862 endif(extra_under_score)
864 set(prefix "${prefix} ##")
867 set(suffix "## ${suffix}")
869 set(extrasuffix "${suffix}${extrasuffix}")
873 # Don't know if this is needed, but it can't hurt
874 set(extrasuffix "## ${extrasuffix}")
879 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
880 # The underscored versions are not currently used.
881 #set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
883 set(F77_FUNCDEF "${prefix} name ${suffix}")
884 #set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
886 else(GMX_FORTRAN OR GMX_POWER6)
887 set(F77_FUNCDEF "name ## _")
888 #set(F77_FUNCDEF_ "name ## _")
889 endif(GMX_FORTRAN OR GMX_POWER6)
891 # Process QM/MM Settings
892 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
893 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
894 set(GMX_QMMM_GAUSSIAN 1)
895 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
896 set(GMX_QMMM_MOPAC 1)
897 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
898 set(GMX_QMMM_GAMESS 1)
899 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
901 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
903 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
904 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
905 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
907 # Process FFT library settings - if not OpenMM build
908 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
911 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
917 find_package(FFTW COMPONENTS ${FFTW})
918 string(TOUPPER "${FFTW}" FFTW)
919 set(PKG_FFT "${${FFTW}_PKG}")
920 include_directories(${${FFTW}_INCLUDE_DIRS})
921 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
922 if(NOT ${FFTW}_FOUND)
923 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)!")
924 endif(NOT ${FFTW}_FOUND)
928 if (NOT ${GMX_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
929 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
930 endif (NOT ${GMX_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
932 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
933 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
934 find_package(MKL REQUIRED)
935 include_directories(${MKL_INCLUDE_DIR})
936 set(FFT_LIBRARIES ${MKL_LIBRARIES})
937 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
942 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
943 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
944 # set(GMX_FFT_ACML 1)
945 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
946 MESSAGE(STATUS "Using internal FFT library - fftpack")
947 set(GMX_FFT_FFTPACK 1)
948 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
949 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
950 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
952 # enable threaded fftw3 if we've found it
953 if(FFTW3_THREADS OR FFTW3F_THREADS)
954 add_definitions(-DFFT5D_FFTW_THREADS)
957 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
958 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
959 # MKL has BLAS/LAPACK routines
960 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
961 if(GMX_EXTERNAL_BLAS)
963 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
965 set(BLAS_FIND_QUIETLY ON)
968 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
970 MESSAGE(STATUS "Using internal BLAS library")
971 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
974 endif(GMX_EXTERNAL_BLAS)
975 if(GMX_EXTERNAL_LAPACK)
977 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
978 else(GMX_LAPACK_USER)
979 set(LAPACK_FIND_QUIETLY ON)
982 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
984 MESSAGE(STATUS "Using internal LAPACK library")
985 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
987 endif(GMX_LAPACK_USER)
988 endif(GMX_EXTERNAL_LAPACK)
990 mark_as_advanced(GMX_EXTERNAL_LAPACK)
991 mark_as_advanced(GMX_EXTERNAL_BLAS)
993 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
996 if(CYGWIN OR NOT WIN32)
997 # Native Windows does not have, nor need dlopen
998 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
999 include(gmxTestdlopen)
1000 gmx_test_dlopen(HAVE_DLOPEN)
1003 # so, should we use plug-ins?
1004 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1007 "Found the ability to use plug-ins when building shared libaries, "
1008 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1011 if(NOT GMX_VMD_PLUGIN_PATH)
1014 set(GMX_USE_PLUGINS ON)
1015 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1016 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1020 endif(GMX_LOAD_PLUGINS)
1021 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1023 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1024 if(NOT CMAKE_CROSSCOMPILING)
1025 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1027 message(STATUS "Building the man pages is not available when "
1028 "cross-compiling the developer version from git")
1031 #make sure source package contains all man pages
1032 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1033 message(FATAL_ERROR "Man pages are missing from source package.")
1036 mark_as_advanced(GMX_BUILD_MANPAGES)
1038 # Math and thread libraries must often come after all others when linking...
1040 list(APPEND GMX_EXTRA_LIBRARIES m)
1044 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1045 "Path to swindirect.h")
1046 include_directories(${COREWRAP_INCLUDE_DIR})
1049 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1050 # these are set after everything else
1051 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1052 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1054 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1055 "Flags used by the compiler during all build types" FORCE)
1056 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1057 "Flags used by the compiler during all build types" FORCE)
1058 set(CMAKE_EXE_LINKER_FLAGS
1059 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1060 CACHE STRING "Linker flags for creating executables" FORCE)
1061 set(CMAKE_SHARED_LINKER_FLAGS
1062 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1063 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1064 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1067 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1068 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1069 unset(OpenMP_C_FLAGS CACHE)
1070 unset(OpenMP_CXX_FLAGS CACHE)
1071 unset(OpenMP_LINKER_FLAGS CACHE)
1072 unset(OpenMP_SHARED_LINKER_FLAGS)
1074 ######################################
1075 # Output compiler and CFLAGS used
1076 ######################################
1077 execute_process(COMMAND ${CMAKE_C_COMPILER} --version RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1078 #try executing just the compiler command if that failed...
1080 execute_process(COMMAND ${CMAKE_C_COMPILER} RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1082 string(LENGTH "${CC_VERSION}" len)
1084 string(REGEX MATCH "[^\n]+" CC_VERSION "${CC_VERSION}")
1087 set(BUILD_COMPILER "@CMAKE_C_COMPILER@ @CMAKE_C_COMPILER_ID@ @CC_VERSION@")
1088 set(BUILD_CFLAGS "@CMAKE_C_FLAGS@")
1089 if(CMAKE_BUILD_TYPE STREQUAL "Debug")
1090 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_DEBUG@")
1091 elseif(CMAKE_BUILD_TYPE STREQUAL "Release")
1092 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELEASE@")
1093 elseif(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")
1094 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_MINSIZEREL@")
1095 elseif(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo")
1096 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELWITHDEBINFO@")
1100 ########################################################################
1101 # Specify install locations and which subdirectories to process #
1102 ########################################################################
1103 if ( NOT DEFINED GMXLIB )
1106 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1107 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1108 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1109 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1110 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1112 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1114 ##################################################################
1115 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1116 ##################################################################
1117 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1118 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1119 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1120 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1121 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1124 #COPYING file: Only necessary for binary distributions.
1125 #Simpler to always install.
1126 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1128 add_subdirectory(doxygen)
1129 add_subdirectory(share)
1130 add_subdirectory(src)
1131 add_subdirectory(scripts)
1133 #######################
1135 #######################
1137 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1138 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1140 ###########################
1141 ADD_CUSTOM_TARGET(uninstall
1142 "${CMAKE_COMMAND}" -P
1143 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1144 ###########################
1147 ########################################################################
1149 ########################################################################
1152 mark_as_advanced(BUILD_TESTING)
1155 add_subdirectory(tests)