1 cmake_minimum_required(VERSION 2.8.8)
3 # CMake modules/macros are in a subdirectory to keep this file cleaner
4 # This needs to be set before project() in order to pick up toolchain files
5 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
9 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
10 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
11 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
13 # PROJECT_VERSION should have the following structure:
14 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
16 # The "-dev" suffix is important to keep because it makes possible to distinguish
17 # between a build from official release and a build from git release branch on a
18 # machine with no git.
20 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
21 set(PROJECT_VERSION "5.0-dev")
22 # The version number of the regressiontest tarball against which this
23 # git branch can be tested. Normally, this will be the version of the
24 # last patch release. Comment the next line out for branches leading
25 # to a major/minor release.
26 set(REGRESSIONTEST_VERSION "4.6.4")
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 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
56 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
59 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
60 mark_as_advanced(GMX_INSTALL_PREFIX)
62 include(gmxBuildTypeReference)
64 if(NOT CMAKE_BUILD_TYPE)
65 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
66 # Set the possible values of build type for cmake-gui
67 set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
68 "MinSizeRel" "RelWithDebInfo")
69 endif(NOT CMAKE_BUILD_TYPE)
74 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
75 set(CPACK_PACKAGE_VENDOR "gromacs.org")
76 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
77 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
78 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
79 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
80 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
81 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
82 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
83 set(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/share/man;share/man")
84 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
86 #must come after all cpack settings!
89 # Set a default valgrind suppression file.
90 # This unfortunately needs to duplicate information from CTest to work as
92 set(MEMORYCHECK_SUPPRESSIONS_FILE
93 "${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp"
95 "File that contains suppressions for the memory checker")
98 set(SOURCE_IS_GIT_REPOSITORY OFF)
99 set(SOURCE_IS_SOURCE_DISTRIBUTION OFF)
100 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
101 set(SOURCE_IS_GIT_REPOSITORY ON)
103 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
104 set(SOURCE_IS_SOURCE_DISTRIBUTION ON)
107 ########################################################################
108 # Check and warn if cache generated on a different host is being reused
109 ########################################################################
111 execute_process(COMMAND hostname
112 OUTPUT_VARIABLE TMP_HOSTNAME
113 OUTPUT_STRIP_TRAILING_WHITESPACE)
114 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
116 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
117 is being reused! This could lead to inconsitencies; therefore, it is
118 recommended to regenerate the cache!")
120 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
121 "Hostname of the machine where the cache was generated.")
124 ########################################################################
125 # User input options #
126 ########################################################################
127 include(gmxOptionUtilities)
129 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
131 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
132 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
133 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
134 gmx_dependent_option(
136 "Enable MPI_IN_PLACE for MPIs that have it defined"
139 mark_as_advanced(GMX_MPI_IN_PLACE)
140 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
141 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
142 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
143 mark_as_advanced(GMX_FAHCORE)
145 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
146 mark_as_advanced(GMX_COOL_QUOTES)
147 gmx_add_cache_dependency(GMX_COOL_QUOTES BOOL "NOT GMX_FAHCORE" OFF)
149 # decide on GPU settings based on user-settings and GPU/CUDA detection
150 include(gmxManageGPU)
152 # Detect the architecture the compiler is targetting, detect
153 # acceleration possibilities on that hardware, suggest an acceleration
154 # to use if none is specified, and populate the cache option for CPU
156 include(gmxDetectTargetArchitecture)
157 gmx_detect_target_architecture()
158 include(gmxDetectAcceleration)
159 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
161 gmx_option_multichoice(
163 "Acceleration for CPU kernels and compiler optimization"
164 "${GMX_SUGGESTED_CPU_ACCELERATION}"
165 None SSE2 SSE4.1 AVX_128_FMA AVX_256 IBM_QPX Sparc64_HPC_ACE)
167 gmx_option_multichoice(
171 fftw3 mkl "fftpack[built-in]")
172 gmx_dependent_option(
174 "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack."
176 "GMX_FFT_LIBRARY STREQUAL FFTW3")
177 gmx_dependent_option(
178 GMX_DISABLE_FFTW_MEASURE
179 "Do not optimize FFTW setups (not needed with SSE)"
181 "GMX_FFT_LIBRARY STREQUAL FFTW3")
182 mark_as_advanced(GMX_BUILD_OWN_FFTW)
183 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
185 gmx_option_multichoice(
187 "QM package for QM/MM"
189 none gaussian mopac gamess orca)
191 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
192 mark_as_advanced(GMX_BROKEN_CALLOC)
193 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
194 mark_as_advanced(GMX_LOAD_PLUGINS)
196 option(GMX_GPU "Enable GPU acceleration" ON)
197 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
199 option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY})
200 mark_as_advanced(GMX_GIT_VERSION_INFO)
203 option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON)
205 option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
207 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
208 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
210 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
211 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
213 option(GMX_BUILD_FOR_COVERAGE
214 "Tune build for better code coverage metrics (e.g., disable asserts)"
216 mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
218 ######################################################################
220 # These need to be done early (before further tests).
221 #####################################################################
223 # Warn if C and C++ compilers do not match
224 if(NOT "${CMAKE_C_COMPILER_ID}" STREQUAL "${CMAKE_CXX_COMPILER_ID}")
225 message(WARNING "The ids of the C and C++ compilers do not match (respectively ${CMAKE_C_COMPILER_ID} and ${CMAKE_CXX_COMPILER_ID}). Note that mixing different C/C++ compilers can cause problems!")
227 if(NOT "${CMAKE_C_COMPILER_VERSION}" STREQUAL "${CMAKE_CXX_COMPILER_VERSION}")
228 message(WARNING "The versions of the C and C++ compilers do not match (respectively ${CMAKE_C_COMPILER_VERSION} and ${CMAKE_CXX_COMPILER_VERSION}). Note that mixing different C/C++ compilers can cause problems!")
231 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
232 # are used with permission from CMake v2.8.9 so that GROMACS can detect
233 # invalid options with the Intel Compilers.
234 # These files should be removed from the source tree when a CMake version that
235 # includes the features in question becomes required for building GROMACS.
236 include(CheckCCompilerFlag)
237 include(CheckCXXCompilerFlag)
239 # First exclude compilers known to not work with OpenMP although claim to support it:
240 # gcc 4.2.1 and gcc-llvm 4.2.1 (also claims to be 4.2.1) on Mac OS X
241 # This fixes redmine 900 and needs to run before OpenMP flags are set below.
242 if (CMAKE_SYSTEM_NAME STREQUAL "Darwin" AND
243 (CMAKE_COMPILER_IS_GNUCC AND CMAKE_C_COMPILER_VERSION AND CMAKE_C_COMPILER_VERSION VERSION_LESS 4.3))
244 message(STATUS "OpenMP multithreading not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled")
245 set(GMX_OPENMP OFF CACHE BOOL
246 "OpenMP multithreading not not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled!" FORCE)
249 # OpenMP check must come before other CFLAGS!
253 # CMake on Windows doesn't support linker flags passed to target_link_libraries
254 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
255 if(NOT (WIN32 AND NOT CYGWIN))
256 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP AND NOT APPLE)
257 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
258 set(OpenMP_SHARED_LINKER_FLAGS "")
260 # Only set a linker flag if the user didn't set them manually
261 if(NOT DEFINED OpenMP_LINKER_FLAGS)
262 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
264 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
265 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
271 "The compiler you are using does not support OpenMP parallelism. This might hurt your performance a lot, in particular with GPUs. Try using a more recent version, or a different compiler. For now, we are proceeding by turning off OpenMP.")
272 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
280 # This variable should be used for additional compiler flags which are not
281 # generated in gmxCFlags nor are acceleration or MPI related.
282 set(EXTRA_C_FLAGS "")
283 set(EXTRA_CXX_FLAGS "")
285 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
286 # Detect here whether applying a workaround is needed and will apply it later
287 # on the affected files.
288 include(gmxGCC44O3BugWorkaround)
289 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
291 # clang 3.0 is buggy for some unknown reason detected during adding
292 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
293 # that is, we should replace these tests with a compiler feature test,
294 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
296 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
297 # the compiler version for us. So we need a manual check for clang 3.0.
298 include(gmxDetectClang30)
299 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
300 if(COMPILER_IS_CLANG_3_0)
301 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
304 # clang <=3.2 contains a bug that causes incorrect code to be generated for the
305 # vfmaddps instruction and therefore the bug is triggered with AVX_128_FMA.
306 # (see: http://llvm.org/bugs/show_bug.cgi?id=15040).
307 # We can work around this by not using the integrated assembler (except on OS X
308 # which has an outdated assembler that does not support AVX instructions).
309 if (${CMAKE_C_COMPILER_ID} MATCHES "Clang" AND CMAKE_C_COMPILER_VERSION VERSION_LESS "3.3")
310 set(GMX_USE_CLANG_C_FMA_BUG_WORKAROUND TRUE)
312 if (${CMAKE_CXX_COMPILER_ID} MATCHES "Clang" AND CMAKE_CXX_COMPILER_VERSION VERSION_LESS "3.3")
313 set(GMX_USE_CLANG_CXX_FMA_BUG_WORKAROUND TRUE)
316 if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
317 message(WARNING "All tested PGI compiler versions (up to 12.9.0) generate binaries which produce incorrect results, or even fail to compile Gromacs. Highly recommended to use a different compiler. If you choose to use PGI, make sure to run the regressiontests.")
320 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND CMAKE_C_COMPILER_VERSION VERSION_LESS "12.0.0")
321 message(WARNING "Intel compilers before 12.0.0 are not routinely tested, so there may be problems. Version 11.1 with SSE4.1 is known to produce incorrect results. It is highly recommended to use a more up-to-date compiler. If you choose to use this version, make sure you run the regressiontests.")
326 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
328 if(GMX_SOFTWARE_INVSQRT)
329 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
330 endif(GMX_SOFTWARE_INVSQRT)
334 ########################################################################
335 # Basic system tests (standard libraries, headers, functions, types) #
336 ########################################################################
337 include(CheckIncludeFiles)
338 include(CheckIncludeFileCXX)
339 check_include_files(unistd.h HAVE_UNISTD_H)
340 check_include_files(pwd.h HAVE_PWD_H)
341 check_include_files(dirent.h HAVE_DIRENT_H)
342 check_include_files(time.h HAVE_TIME_H)
343 check_include_files(sys/time.h HAVE_SYS_TIME_H)
344 check_include_files(io.h HAVE_IO_H)
345 check_include_files(sched.h HAVE_SCHED_H)
347 check_include_files(regex.h HAVE_POSIX_REGEX)
348 check_include_file_cxx(regex HAVE_CXX11_REGEX)
349 # TODO: It could be nice to inform the user if no regex support is found,
350 # as selections won't be fully functional.
352 include(CheckFunctionExists)
353 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
354 check_function_exists(memalign HAVE_MEMALIGN)
355 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
356 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
357 check_function_exists(fsync HAVE_FSYNC)
358 check_function_exists(_fileno HAVE__FILENO)
359 check_function_exists(fileno HAVE_FILENO)
360 check_function_exists(_commit HAVE__COMMIT)
361 check_function_exists(sigaction HAVE_SIGACTION)
362 check_function_exists(sysconf HAVE_SYSCONF)
363 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
364 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
365 check_function_exists(rsqrt HAVE_RSQRT)
366 check_function_exists(rsqrtf HAVE_RSQRTF)
367 check_function_exists(sqrtf HAVE_SQRTF)
369 include(CheckLibraryExists)
370 check_library_exists(m sqrt "" HAVE_LIBM)
371 check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME)
374 include(CheckTypeSize)
376 check_type_size("int" SIZEOF_INT)
377 check_type_size("long int" SIZEOF_LONG_INT)
378 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
379 check_type_size("off_t" SIZEOF_OFF_T)
380 check_type_size("void *" SIZEOF_VOIDP)
382 include(TestBigEndian)
383 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
385 # Management of GROMACS options for specific toolchains should go
386 # here. Because the initial settings for some of the main options have
387 # already happened, but things like library detection and MPI compiler
388 # feature detection have not, the docstrings for any over-rides of
389 # GROMACS defaults or user settings will make sense. Also, any
390 # toolchain-related reasons for choosing whether to detect various
391 # things can be sorted out now, before the detection takes place.
392 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
393 include(gmxManageBlueGene)
396 ########################################################################
397 #Process MPI settings
398 ########################################################################
399 include(gmxManageMPI)
401 ########################################################################
402 # Shared/static library settings
403 ########################################################################
404 # Determine the defaults (this block has no effect if the variables have
406 if(APPLE OR CYGWIN OR ${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD")
407 # Maybe Solaris should be here? Patch this if you know!
408 SET(SHARED_LIBS_DEFAULT ON)
409 elseif(WIN32 OR ${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
410 # Support for shared libs on native Windows is a bit new. Its
411 # default might change later if/when we sort things out. Also,
412 # Cray should go here. What variable value can detect it?
413 SET(SHARED_LIBS_DEFAULT OFF)
415 if (NOT DEFINED BUILD_SHARED_LIBS)
416 message(STATUS "Defaulting to building static libraries")
418 SET(SHARED_LIBS_DEFAULT OFF)
420 if (GMX_PREFER_STATIC_LIBS)
421 if (NOT DEFINED BUILD_SHARED_LIBS AND SHARED_LIBS_DEFAULT)
422 message("Searching for static libraries requested, so the GROMACS libraries will also be built statically (BUILD_SHARED_LIBS=OFF)")
424 set(SHARED_LIBS_DEFAULT OFF)
426 set(GMX_PREFER_STATIC_LIBS_DEFAULT OFF)
427 if (WIN32 AND NOT CYGWIN AND NOT BUILD_SHARED_LIBS)
428 set(GMX_PREFER_STATIC_LIBS_DEFAULT ON)
431 # Declare the user-visible options
432 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI, or on some HPC systems)" ${SHARED_LIBS_DEFAULT})
434 set(GMX_PREFER_STATIC_LIBS_DESCRIPTION
435 "When finding libraries prefer static archives (it will only work if static versions of external dependencies are available and found)")
436 elseif (WIN32 AND NOT CYGWIN)
437 set(GMX_PREFER_STATIC_LIBS_DESCRIPTION
438 "When finding libraries prefer static system libraries (MT instead of MD)")
440 option(GMX_PREFER_STATIC_LIBS "${GMX_PREFER_STATIC_LIBS_DESCRIPTION}"
441 ${GMX_PREFER_STATIC_LIBS_DEFAULT})
442 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
444 # Act on the set values
445 if (UNIX AND GMX_PREFER_STATIC_LIBS)
446 if(BUILD_SHARED_LIBS)
447 # Warn the user about the combination. But don't overwrite the request.
448 message(WARNING "Searching for static libraries requested, and building shared Gromacs libraries requested. This might cause problems linking later.")
450 # On Linux .a is the static library suffix, on Mac OS X .lib can also
451 # be used, so we'll add both to the preference list.
452 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
454 IF( WIN32 AND NOT CYGWIN)
455 if (NOT BUILD_SHARED_LIBS)
456 if(NOT GMX_PREFER_STATIC_LIBS)
457 message(WARNING "Shared system libraries requested, and static Gromacs libraries requested.")
460 message(FATAL_ERROR "BUILD_SHARED_LIBS=ON not yet working for Windows in the master branch")
461 if(GMX_PREFER_STATIC_LIBS)
462 #this combination segfaults (illegal passing of file handles)
463 message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
465 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
466 set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
469 IF (GMX_PREFER_STATIC_LIBS)
470 #Only setting Debug and Release flags. Others configurations are current not used.
471 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
472 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
473 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
474 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
476 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
477 if(BUILD_SHARED_LIBS) #not sure why incremental building with shared libs doesn't work
478 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
483 ########################################################################
484 # Find external packages #
485 ########################################################################
487 # Unconditionally find the package, as it is also required for unit tests
488 find_package(LibXml2)
489 option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${LIBXML2_FOUND})
491 mark_as_advanced(GMX_XML)
492 # Don't actually do anything, since libxml2 is currently not used by libgromacs
493 #if(GMX_XML AND NOT LIBXML2_FOUND)
494 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
497 # include_directories(${LIBXML2_INCLUDE_DIR})
498 # set(PKG_XML libxml-2.0)
499 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
502 option(GMX_GSL "Add support for gsl" OFF)
507 include_directories(${GSL_INCLUDE_DIR})
513 option(GMX_X11 "Use X window system" OFF)
516 # X11 includes/libraries are only set in the ngmx subdirectory!
519 "X11 include files and/or libraries were not found. "
520 "Set GMX_X11=OFF to compile without X11 support. "
521 "gmx view will not be available.")
523 include_directories(${X11_INCLUDE_DIR})
527 set(THREAD_MPI_LIB thread_mpi)
528 # Enable core threading facilities
529 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders")
530 # Enable tMPI C++ support
533 # enable MPI functions
535 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
537 endif(GMX_THREAD_MPI)
538 tmpi_get_source_list(THREAD_MPI_SRC)
541 # now that we have detected the dependencies, do the second configure pass
549 if(WIN32 AND NOT CYGWIN)
550 set(GMX_NATIVE_WINDOWS 1)
551 # This makes windows.h not declare min/max as macros that would break
552 # C++ code using std::min/std::max.
553 add_definitions(-DNOMINMAX)
556 # only bother with finding git and using version.h if the source is a git repo
557 if(GMX_GIT_VERSION_INFO)
558 if (NOT SOURCE_IS_GIT_REPOSITORY)
560 "Cannot generate git version information from source tree not under git. "
561 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
563 # We need at least git v1.5.3 be able to parse git's date output. If not
564 # found or the version is too small, we can't generate version information.
567 # Find out the git version
568 if(GIT_FOUND AND NOT GIT_VERSION)
569 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
570 OUTPUT_VARIABLE _exec_out
571 OUTPUT_STRIP_TRAILING_WHITESPACE)
572 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
573 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
574 mark_as_advanced(GIT_VERSION)
577 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
579 "No compatible git version found (>= 1.5.3 required). "
580 "Won't be able to generate development version information. "
581 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
585 # Detect boost unless GMX_EXTERNAL_BOOST is explicitly OFF
586 # Used for default if GMX_EXTERNAL_BOOST is not defined (first CMake pass)
587 if(NOT DEFINED GMX_EXTERNAL_BOOST OR GMX_EXTERNAL_BOOST)
588 find_package(Boost 1.44.0)
589 if(Boost_FOUND AND Boost_VERSION VERSION_LESS "104400")
590 set(Boost_FOUND FALSE)
592 # Print the notification only on first run, when determining the default
593 if(NOT DEFINED GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
594 message("Boost >= 1.44 not found. Using minimal internal version. "
595 "This may cause trouble if you plan on compiling/linking other "
596 "software that uses Boost against Gromacs.")
599 option(GMX_EXTERNAL_BOOST "Use external Boost instead of minimal built-in version"
601 if(GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
603 "Boost >= 1.44 not found. "
604 "You can set GMX_EXTERNAL_BOOST=OFF to compile against minimal "
605 "version of Boost included with Gromacs.")
608 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ${LIBXML2_FOUND})
609 mark_as_advanced(GMX_BUILD_UNITTESTS)
610 gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF)
611 if (GMX_BUILD_UNITTESTS AND NOT LIBXML2_FOUND)
613 "Cannot build unit tests without libxml2. "
614 "Either set GMX_BUILD_UNITTESTS=OFF or tell CMake how to find libxml2.")
617 ########################################################################
618 # Generate development version info for cache
619 ########################################################################
620 # set(GEN_VERSION_INFO_INTERNAL "ON")
621 # include(gmxGenerateVersionString)
623 ########################################################################
624 # Our own GROMACS tests
625 ########################################################################
627 add_definitions( -DHAVE_CONFIG_H )
628 include_directories(${CMAKE_SOURCE_DIR}/src)
629 # Required for config.h, maybe should only be set in src/CMakeLists.txt
630 include_directories(${CMAKE_BINARY_DIR}/src)
631 # Required for gmx_header_config_gen.h to be found before installation
632 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
633 # Required for now to make old code compile
634 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
636 include(gmxTestInlineASM)
637 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
639 include(gmxSetBuildInformation)
640 gmx_set_build_information()
641 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
643 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
645 include(gmxTestFloatFormat)
646 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
647 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
648 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
650 include(gmxTestLargeFiles)
651 gmx_test_large_files(GMX_LARGEFILES)
653 include(gmxTestSignal)
654 gmx_test_sigusr1(HAVE_SIGUSR1)
656 include(gmxTestInline)
657 gmx_test_inline(INLINE_KEYWORD)
659 include(gmxTestRestrict)
660 gmx_test_restrict(RESTRICT_KEYWORD)
662 include(gmxTestPipes)
663 gmx_test_pipes(HAVE_PIPES)
665 include(gmxTestIsfinite)
666 gmx_test_isfinite(HAVE_ISFINITE)
667 gmx_test__isfinite(HAVE__ISFINITE)
668 gmx_test__finite(HAVE__FINITE)
670 include(gmxTestCXX11)
671 gmx_test_cxx11(GMX_CXX11 GMX_CXX11_FLAGS)
672 if(CXX11_FLAG AND GMX_GPU)
673 #FIXME: add proper solution for progate all but cxx11 flag
674 set(CUDA_PROPAGATE_HOST_FLAGS no)
675 message(WARNING "Please manually add compiler flags to CUDA_NVCC_FLAGS. Automatic propogation temporary not working.")
679 gmx_test_xdr(GMX_SYSTEM_XDR)
680 if(NOT GMX_SYSTEM_XDR)
681 set(GMX_INTERNAL_XDR 1)
682 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
683 endif(NOT GMX_SYSTEM_XDR)
685 # include avx test source, used if the AVX flags are set below
686 include(gmxTestAVXMaskload)
688 # Process nonbonded accelerated kernels settings
690 # Note that for the backward-compatible x86 SIMD architectures, the
691 # GMX_CPU_ACCELERATION determines the maximum level of the instruction
692 # set used (e.g. GMX_CPU_ACCLERATION=SSE4.1 implies
693 # SSE2). Accordingly, there are a set of CMake variables
694 # GMX_<arch>_<feature-set> that are exported to the C code to specify
695 # CPU features that should be used. This means that the logic for
696 # requiring such backward compatibility is all located here.
697 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
699 set(ACCELERATION_STATUS_MESSAGE "CPU acceleration disabled")
701 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
703 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
704 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
705 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
706 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
708 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
709 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
710 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
711 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
713 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
715 # Only test the include after we have tried to add the correct flag for SSE2 support
716 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
718 if(NOT HAVE_EMMINTRIN_H)
719 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
720 endif(NOT HAVE_EMMINTRIN_H)
722 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
723 # The user should not be able to set this orthogonally to the acceleration
725 set(ACCELERATION_STATUS_MESSAGE
726 "Enabling SSE2 Gromacs acceleration")
728 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
730 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
731 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
732 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
733 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
734 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
735 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
736 # intrinsics when SSE2 support is enabled, so we try that instead first.
737 if (GMX_NATIVE_WINDOWS)
738 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
739 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
741 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
743 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
745 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
746 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
747 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
748 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
749 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
750 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
751 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
752 # intrinsics when SSE2 support is enabled, so we try that instead.
753 if (GMX_NATIVE_WINDOWS)
754 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
756 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
758 # This must come after we have added the -msse4.1 flag on some platforms.
759 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
761 if(NOT HAVE_SMMINTRIN_H)
762 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
763 endif(NOT HAVE_SMMINTRIN_H)
765 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND CMAKE_C_COMPILER_VERSION VERSION_EQUAL "11.1")
766 message(FATAL_ERROR "You are using Intel compiler version 11.1, and that compiler is known to produce incorrect results with SSE4.1 acceleration. You need to use another compiler (e.g. icc 12 or newer) or different acceleration (probably slower simulations).")
769 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
770 # The user should not be able to set this orthogonally to the acceleration
771 set(GMX_X86_SSE4_1 1)
773 set(ACCELERATION_STATUS_MESSAGE
774 "Enabling SSE4.1 Gromacs acceleration")
776 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
778 # Set the AVX compiler flag for both these choices!
780 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
781 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
782 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
783 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
784 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
785 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance) giving the -DGMX_CPU_ACCELERATION=SSE4.1 to cmake.")
786 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
788 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
789 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
790 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
791 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
792 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
793 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance) giving the -DGMX_CPU_ACCELERATION=SSE4.1 to cmake.")
794 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
796 # Set the FMA4 flags (MSVC doesn't require any)
797 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
798 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
799 if (NOT GNU_FMA_CFLAG)
800 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
801 endif(NOT GNU_FMA_CFLAG)
802 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
803 # No big deal if we do not have xop, so no point yelling warnings about it.
804 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
805 if (NOT GNU_FMA_CXXFLAG)
806 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
807 endif (NOT GNU_FMA_CXXFLAG)
808 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
809 # No big deal if we do not have xop, so no point yelling warnings about it.
812 # Only test the header after we have tried to add the flag for AVX support
813 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
815 if(NOT HAVE_IMMINTRIN_H)
816 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
817 endif(NOT HAVE_IMMINTRIN_H)
819 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
820 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
821 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
822 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
824 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
828 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
829 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
830 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
832 # The user should not be able to set this orthogonally to the acceleration
833 set(GMX_X86_SSE4_1 1)
836 # But just enable one of the choices internally...
837 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
838 # We don't have the full compiler version string yet (BUILD_C_COMPILER),
839 # so we can't distinguish vanilla and Apple clang, but catering for AMD
840 # hackintoshes is not worth the effort.
841 if (APPLE AND (${CMAKE_C_COMPILER_ID} STREQUAL "Clang" OR
842 ${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang"))
843 message(WARNING "Due to a known compiler bug, Clang up to version 3.2 (and Apple Clang up to version 4.1) produces incorrect code with AVX_128_FMA acceleration. As we can not work around this bug on OS X, you will have to select a different compiler or CPU acceleration.")
846 if (GMX_USE_CLANG_C_FMA_BUG_WORKAROUND)
847 # we assume that we have an external assembler that supports AVX
848 message(STATUS "Clang ${CMAKE_C_COMPILER_VERSION} detected, enabling FMA bug workaround")
849 set(EXTRA_C_FLAGS "${EXTRA_C_FLAGS} -no-integrated-as")
851 if (GMX_USE_CLANG_CXX_FMA_BUG_WORKAROUND)
852 # we assume that we have an external assembler that supports AVX
853 message(STATUS "Clang ${CMAKE_CXX_COMPILER_VERSION} detected, enabling FMA bug workaround")
854 set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} -no-integrated-as")
857 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
858 set(GMX_X86_AVX_128_FMA 1)
859 set(ACCELERATION_STATUS_MESSAGE
860 "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add)")
863 # If we are not doing AVX_128, it must be AVX_256...
864 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
865 set(GMX_X86_AVX_256 1)
866 set(ACCELERATION_STATUS_MESSAGE
867 "Enabling 256-bit AVX Gromacs acceleration")
870 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
871 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
872 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
874 elseif(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
875 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
876 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c")
879 message(WARNING "IBM QPX acceleration was selected. This will work, but SIMD-accelerated kernels are only available for the Verlet cut-off scheme. The plain C kernels that are used for the group cut-off scheme kernels will be slow, so please consider using the Verlet cut-off scheme.")
880 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
882 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics. If you are compiling for BlueGene/Q with the XL compilers, use 'cmake .. -DCMAKE_TOOLCHAIN_FILE=Platform/BlueGeneQ-static-XL-C' to set up the tool chain.")
884 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SPARC64_HPC_ACE")
885 set(GMX_CPU_ACCELERATION_SPARC64_HPC_ACE 1)
887 gmx_invalid_option_value(GMX_CPU_ACCELERATION)
889 gmx_check_if_changed(ACCELERATION_CHANGED GMX_CPU_ACCELERATION)
890 if (ACCELERATION_CHANGED AND DEFINED ACCELERATION_STATUS_MESSAGE)
891 message(STATUS "${ACCELERATION_STATUS_MESSAGE}")
894 # Process QM/MM Settings
895 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
896 set(GMX_QMMM_GAUSSIAN 1)
897 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
898 set(GMX_QMMM_MOPAC 1)
899 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
900 set(GMX_QMMM_GAMESS 1)
901 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
903 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
906 gmx_invalid_option_value(GMX_QMMM_PROGRAM)
909 # Process FFT library settings
912 # Intel 11 and up makes life somewhat easy if you just want to use
913 # all their stuff. It's not easy if you only want some of their
915 set(MKL_MANUALLY FALSE)
916 if (GMX_FFT_LIBRARY STREQUAL "MKL" AND
917 NOT (CMAKE_C_COMPILER_ID MATCHES "Intel" AND CMAKE_C_COMPILER_VERSION VERSION_GREATER "11"))
918 # The user will have to provide the set of magic libraries in
919 # MKL_LIBRARIES (see below), which we cache (non-advanced), so that they
920 # don't have to keep specifying it, and can easily see that
921 # CMake is still using that information.
922 set(MKL_MANUALLY TRUE)
924 set(MKL_LIBRARIES_FORMAT_DESCRIPTION "Use full paths to library files, in the right order, and separated by semicolons.")
925 gmx_dependent_cache_variable(
927 "List of libraries for linking to MKL. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}"
930 gmx_dependent_cache_variable(
932 "Path to mkl.h (non-inclusive)."
935 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
942 if(GMX_BUILD_OWN_FFTW)
943 add_subdirectory(src/contrib/fftw)
945 find_package(FFTW COMPONENTS ${FFTW})
948 string(TOUPPER "${FFTW}" FFTW)
949 if(NOT ${FFTW}_FOUND)
950 MESSAGE(FATAL_ERROR "Cannot find FFTW 3 (with correct precision - libfftw3f for single-precision GROMACS or libfftw3 for double-precision GROMACS). Either choose the right precision, choose another FFT(W) library (-DGMX_FFT_LIBRARY), enable the advanced option to let GROMACS build FFTW 3 for you (-DGMX_BUILD_OWN_FFTW=ON) , or use the really slow GROMACS built-in fftpack library (-DGMX_FFT_LIBRARY=fftpack).")
953 set(PKG_FFT "${${FFTW}_PKG}")
954 include_directories(${${FFTW}_INCLUDE_DIRS})
955 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
958 if ((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND NOT ${FFTW}_HAVE_SIMD)
959 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
962 if((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND ${FFTW}_HAVE_AVX)
963 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
964 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
967 set(FFT_STATUS_MESSAGE "Using external FFT library - FFTW3")
968 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
969 # Intel 11 and up makes life somewhat easy if you just want to use
970 # all their stuff. It's not easy if you only want some of their
972 if (NOT MKL_MANUALLY)
973 # The next line takes care of everything for MKL
975 set(FFT_LINKER_FLAGS "/Qmkl=sequential")
977 set(FFT_LINKER_FLAGS "-mkl=sequential")
979 # Some versions of icc require this in order that mkl.h can be
980 # found at compile time.
981 set(EXTRA_C_FLAGS "${EXTRA_C_FLAGS} ${FFT_LINKER_FLAGS}")
983 set(MKL_ERROR_MESSAGE "Make sure you have configured your compiler so that ${FFT_LINKER_FLAGS} will work.")
985 include_directories(${MKL_INCLUDE_DIR})
986 set(FFT_LIBRARIES "${MKL_LIBRARIES}")
987 set(MKL_ERROR_MESSAGE "The include path to mkl.h in MKL_INCLUDE_DIR, and the link libraries in MKL_LIBRARIES=${MKL_LIBRARIES} need to match what the MKL documentation says you need for your system. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}")
988 # Convert the semi-colon separated list to a list of
989 # command-line linker arguments so that code using our
990 # pkgconfig setup can use it.
991 string(REGEX REPLACE ";" " " PKG_FFT_LIBS "${MKL_LIBRARIES}")
994 # Check MKL works. If we were in a non-global scope, we wouldn't
995 # have to play nicely.
996 set(old_CMAKE_REQUIRED_FLAGS "${CMAKE_REQUIRED_FLAGS}")
997 set(CMAKE_REQUIRED_FLAGS "${FFT_LINKER_FLAGS}")
998 set(old_CMAKE_REQUIRED_LIBRARIES "${CMAKE_REQUIRED_LIBRARIES}")
999 set(CMAKE_REQUIRED_LIBRARIES "${FFT_LIBRARIES}")
1001 check_function_exists(DftiCreateDescriptor TEST_MKL)
1003 set(CMAKE_REQUIRED_FLAGS "${old_CMAKE_REQUIRED_FLAGS}")
1004 set(CMAKE_REQUIRED_LIBRARIES "${old_CMAKE_REQUIRED_LIBRARIES}")
1007 # Hack to help the user vary MKL settings until they work.
1008 # TODO Make this logic more useful.
1009 unset(TEST_MKL CACHE)
1010 message(FATAL_ERROR "Linking with MKL was requested, but was not successful. ${MKL_ERROR_MESSAGE}")
1013 # Set variables to signal that we have MKL available and should use it for FFTs.
1017 set(FFT_STATUS_MESSAGE "Using external FFT library - Intel MKL")
1018 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
1019 set(GMX_FFT_FFTPACK 1)
1020 set(FFT_STATUS_MESSAGE "Using internal FFT library - fftpack")
1021 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
1022 gmx_invalid_option_value(GMX_FFT_LIBRARY)
1023 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
1024 gmx_check_if_changed(FFT_CHANGED GMX_FFT_LIBRARY)
1026 message(STATUS "${FFT_STATUS_MESSAGE}")
1029 # enable threaded fftw3 if we've found it
1030 if(FFTW3_THREADS OR FFTW3F_THREADS)
1031 add_definitions(-DFFT5D_FFTW_THREADS)
1034 include(gmxManageLinearAlgebraLibraries)
1036 # Whether GROMACS will really try to compile support for VMD plugins
1037 set(GMX_USE_PLUGINS OFF)
1039 if(GMX_LOAD_PLUGINS)
1040 if(CYGWIN OR NOT WIN32)
1041 # Native Windows does not have, nor need dlopen
1042 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1043 include(gmxTestdlopen)
1044 gmx_test_dlopen(HAVE_DLOPEN)
1047 # so, should we use plug-ins?
1048 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1051 "Found the ability to use plug-ins when building shared libaries, "
1052 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1055 if(NOT GMX_VMD_PLUGIN_PATH)
1058 set(GMX_USE_PLUGINS ON)
1059 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1060 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1064 endif(GMX_LOAD_PLUGINS)
1065 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1067 # Link real-time library for POSIX timers. The check for clock_gettime
1068 # confirms the linkability of rt.
1069 if(HAVE_TIME_H AND HAVE_UNISTD_H AND HAVE_CLOCK_GETTIME)
1070 list(APPEND GMX_EXTRA_LIBRARIES rt)
1073 # Math and thread libraries must often come after all others when linking...
1075 list(APPEND GMX_EXTRA_LIBRARIES m)
1077 if (${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
1078 check_library_exists(mass_simd atan2f4 "" HAVE_MASS_SIMD)
1080 list(APPEND GMX_EXTRA_LIBRARIES mass_simd)
1082 message(FATAL_ERROR "Could not link to the SIMD version of the IBM MASS library. Please adjust your CMAKE_PREFIX_PATH to contain it")
1087 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1088 "Path to swindirect.h")
1089 include_directories(${COREWRAP_INCLUDE_DIR})
1092 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1093 # these are set after everything else
1094 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
1095 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
1096 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}")
1097 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
1098 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
1100 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
1101 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
1102 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
1103 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
1104 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}")
1105 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
1106 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
1107 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
1108 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1112 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1113 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1114 unset(OpenMP_C_FLAGS CACHE)
1115 unset(OpenMP_CXX_FLAGS CACHE)
1117 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
1118 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
1120 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1122 ########################################################################
1123 # Specify install locations
1124 ########################################################################
1125 set(GMX_LIB_INSTALL_DIR lib CACHE STRING
1126 "Library installation directory (default: lib)")
1127 set(GMX_DATA_INSTALL_DIR gromacs CACHE STRING
1128 "Data installation directory under share/ (default: gromacs)")
1129 mark_as_advanced(GMX_LIB_INSTALL_DIR GMX_DATA_INSTALL_DIR)
1131 set(LIB_INSTALL_DIR ${GMX_INSTALL_PREFIX}${GMX_LIB_INSTALL_DIR})
1132 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1133 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/${GMX_DATA_INSTALL_DIR})
1134 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1135 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1137 set(GMXLIB_SEARCH_DIR share/${GMX_DATA_INSTALL_DIR}/top)
1138 set(GMXLIB_FALLBACK ${CMAKE_INSTALL_PREFIX}/${DATA_INSTALL_DIR}/top)
1140 ########################################################################
1141 # Set up binary and library suffixing
1142 ########################################################################
1145 "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)"
1147 gmx_dependent_cache_variable(
1149 "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double)."
1151 "NOT GMX_DEFAULT_SUFFIX")
1152 gmx_dependent_cache_variable(
1154 "Suffix for GROMACS libraries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double)."
1156 "NOT GMX_DEFAULT_SUFFIX")
1157 if (GMX_DEFAULT_SUFFIX)
1158 gmx_check_if_changed(SUFFIXES_CHANGED GMX_DEFAULT_SUFFIX)
1159 set(GMX_BINARY_SUFFIX "")
1160 set(GMX_LIBS_SUFFIX "")
1162 set(GMX_BINARY_SUFFIX "_mpi")
1163 set(GMX_LIBS_SUFFIX "_mpi")
1166 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
1167 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
1169 if (SUFFIXES_CHANGED)
1170 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
1171 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
1173 else(GMX_DEFAULT_SUFFIX)
1174 gmx_check_if_changed(SUFFIXES_CHANGED
1175 GMX_DEFAULT_SUFFIX GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
1176 if (SUFFIXES_CHANGED)
1177 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
1178 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
1180 endif(GMX_DEFAULT_SUFFIX)
1181 if (GMX_BUILD_MDRUN_ONLY)
1182 set(GMX_LIBS_SUFFIX "_mdrun${GMX_LIBS_SUFFIX}")
1185 ##################################################################
1186 # Shared library settings
1187 ##################################################################
1188 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1189 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1190 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1191 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1192 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1194 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
1195 set(CMAKE_INSTALL_NAME_DIR "@rpath")
1196 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../lib")
1198 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
1202 #COPYING file: Only necessary for binary distributions.
1203 #Simpler to always install.
1204 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1206 if(GMX_EXTERNAL_BOOST)
1207 include_directories(${Boost_INCLUDE_DIRS})
1209 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
1210 # typeid not supported for minimal internal version
1211 # (would add significant amount of code)
1212 add_definitions(-DBOOST_NO_TYPEID)
1213 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
1214 # (from share/template/)
1215 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${INCL_INSTALL_DIR}/gromacs/external/boost")
1216 if (NOT GMX_BUILD_MDRUN_ONLY)
1217 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
1218 DESTINATION ${INCL_INSTALL_DIR}/gromacs/external/boost
1219 COMPONENT development)
1223 if (GMX_BUILD_FOR_COVERAGE)
1224 # Code heavy with asserts makes conditional coverage close to useless metric,
1225 # as by design most of the false branches are impossible to trigger in
1226 # correctly functioning code. And the benefit of testing those that could
1227 # be triggered by using an API against its specification isn't usually
1229 add_definitions(-DNDEBUG -DBOOST_DISABLE_ASSERTS -DGMX_DISABLE_ASSERTS)
1232 if (NOT GMX_BUILD_MDRUN_ONLY)
1233 add_subdirectory(doxygen)
1234 add_subdirectory(share)
1235 add_subdirectory(scripts)
1237 add_subdirectory(src)
1239 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1240 # Don't bother the user after the first configure pass.
1241 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1242 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1244 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1246 #######################
1248 #######################
1250 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1251 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1253 ###########################
1254 ADD_CUSTOM_TARGET(uninstall
1255 "${CMAKE_COMMAND}" -P
1256 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1257 ###########################
1259 ########################################################################
1261 ########################################################################
1265 #"check" target builds and runs all tests
1266 add_custom_target(check COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure)
1267 add_dependencies(check tests)
1268 # TODO: This would be better within tests/CMakeLists.txt
1269 if (NOT GMX_BUILD_MDRUN_ONLY)
1270 #gmxtests target builds all binaries required for running gmxtest
1271 add_custom_target(gmxtests DEPENDS gmx links)
1272 add_dependencies(check gmxtests)
1273 add_subdirectory(tests)
1275 #TODO: Add warning if NOT REGRESSIONTEST_PATH OR NOT GMX_XML that regression/unit tests are not run.
1278 ########################################################################
1280 ########################################################################
1282 option(GMX_BUILD_MANUAL "Whether to try to configure to build the PDF manual" OFF)
1283 mark_as_advanced(GMX_BUILD_MANUAL)
1284 if(GMX_BUILD_MANUAL)
1285 # Make sure we only do detection of manual-building dependencies
1286 # when the user opted in for that.
1287 add_subdirectory(manual)