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 # Allows CPack to act differently for normal tools and mdrun (e.g. because of MPI)
6 set(CPACK_COMPONENT_GROUP_TOOLS_DESCRIPTION "All GROMACS executable tools")
7 set(CPACK_COMPONENT_GROUP_MDRUN_DESCRIPTION "GROMACS executable for running simulations")
9 # override bugs on OS X where Cmake picks gcc (GNU) for C instead of system default cc (Clang).
11 set(CMAKE_C_COMPILER_INIT "cc")
16 mark_as_advanced(DART_ROOT)
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 "4.6-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 ${CUSTOM_VERSION_STRING})
32 endif (CUSTOM_VERSION_STRING)
34 # It is a bit irritating, but this has to be set separately for now!
35 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
36 SET(CPACK_PACKAGE_VERSION_MINOR "6")
37 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
39 # The numerical gromacs version. It is 40600 for 4.6.0.
40 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
42 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
43 if(CPACK_PACKAGE_VERSION_PATCH)
45 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
48 # The API version tracks the numerical Gromacs version (for now).
49 # It is potentially different from the Gromacs version in the future, if
50 # the programs/libraries diverge from the presumably more stable API.
51 # The #define GMX_API_VERSION in version.h is set to this value to
52 # provide backward compatibility of software written against the Gromacs API.
53 set(API_VERSION ${NUM_VERSION})
55 # Cmake modules/macros are in a subdirectory to keep this file cleaner
56 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
58 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
59 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
62 if(NOT CMAKE_BUILD_TYPE)
63 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
64 endif(NOT CMAKE_BUILD_TYPE)
68 set(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.")
69 mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH)
71 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
72 set(CPACK_PACKAGE_VENDOR "gromacs.org")
73 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
74 if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
75 set(CPACK_SET_DESTDIR "ON")
77 set(CPACK_RESOURCE_FILE_WELCOME "${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 "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt")
80 set(CPACK_RESOURCE_FILE_README "${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};/;${CMAKE_BINARY_DIR}/man;man")
85 #must come after all cpack settings!
88 ########################################################################
89 # Check and warn if cache generated on a different host is being reused
90 ########################################################################
92 execute_process(COMMAND hostname
93 OUTPUT_VARIABLE TMP_HOSTNAME
94 OUTPUT_STRIP_TRAILING_WHITESPACE)
95 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
97 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
98 is being reused! This could lead to inconsitencies; therefore, it is
99 recommended to regenerate the cache!")
101 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
102 "Hostname of the machine where the cache was generated.")
105 ########################################################################
106 # User input options - enable C++ - before any CXX flags are changed #
107 ########################################################################
108 option(GMX_GPU "Enable GPU acceleration" ON)
109 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
110 option(GMX_FORCE_CXX "Enable C++ compilation even if not necessary" OFF)
111 mark_as_advanced(GMX_FORCE_CXX)
112 if(GMX_GPU OR GMX_OPENMM OR GMX_FORCE_CXX)
116 ########################################################################
117 # Fix stupid flags on Windows
118 ########################################################################
119 SET(SHARED_LIBS_DEFAULT ON)
120 IF( WIN32 AND NOT CYGWIN)
121 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
122 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
123 SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows
125 IF (GMX_PREFER_STATIC_LIBS)
126 #Only setting Debug and Release flags. Others configurations current not used.
127 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
128 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
129 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
130 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
131 if(CMAKE_CXX_COMPILER_LOADED)
132 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
133 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
134 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
135 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
139 #Workaround for cmake bug 13174. Replace deprecated options.
140 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
141 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
142 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
144 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" AND CMAKE_CXX_COMPILER_LOADED)
145 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
146 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
147 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
149 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
150 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
155 ########################################################################
156 # User input options #
157 ########################################################################
158 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
159 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
160 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
161 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
162 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
163 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
164 mark_as_advanced(GMX_POWERPC_INVSQRT)
165 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
166 mark_as_advanced(GMX_FAHCORE)
168 include(gmxDetectAcceleration)
169 if(NOT DEFINED GMX_ACCELERATION)
170 if(CMAKE_CROSSCOMPILING)
171 set(GMX_SUGGESTED_ACCELERATION "None")
172 else(CMAKE_CROSSCOMPILING)
173 gmx_detect_acceleration(GMX_SUGGESTED_ACCELERATION)
174 endif(CMAKE_CROSSCOMPILING)
175 endif(NOT DEFINED GMX_ACCELERATION)
177 set(GMX_ACCELERATION "@GMX_SUGGESTED_ACCELERATION@"
178 CACHE STRING "Accelerated kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
180 set(GMX_FFT_LIBRARY "fftw3"
181 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
182 option(GMX_DISABLE_FFTW_MEASURE
183 "Do not optimize FFTW setups (not needed with SSE)" OFF)
184 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
185 set(GMX_QMMM_PROGRAM "none"
186 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
187 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
188 mark_as_advanced(GMX_BROKEN_CALLOC)
189 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
190 mark_as_advanced(GMX_MPI_IN_PLACE)
191 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
192 mark_as_advanced(GMX_LOAD_PLUGINS)
194 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
196 option(USE_VERSION_H "Generate development version string/information" ON)
197 mark_as_advanced(USE_VERSION_H)
199 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)
201 if(UNIX AND NOT APPLE)
202 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer \".a\" static archives (NOTE: this is enabled only for UNIX (excluding APPLE) platforms but it might not always work!" OFF)
203 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
206 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
207 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
209 ######################################################################
211 # these need ot be done early (before further tests).
212 #####################################################################
214 # cmake/Check{C,CXX}CompilerFlag.cmake are lifted from CMake git next
215 # branch (proposed for v2.8.9) to be able to detect invalid options
216 # with the Intel Compilers.
217 # Remove these files from the source tree when a CMake version that
218 # includes the features in question becomes required.
219 include(CheckCCompilerFlag)
220 if(CMAKE_CXX_COMPILER_LOADED)
221 include(CheckCXXCompilerFlag)
224 # OpenMP check must come before other CFLAGS!
228 #- only set linker flag, if user didn't set them manual
229 #- cmake on windows doesn't support linker flags passed to target_link_libraries
230 # (cmake treats /openmp as \openmp library file) and no openmp linker flags are needed
231 if(NOT (WIN32 AND NOT CYGWIN))
232 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
233 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
234 set(OpenMP_SHARED_LINKER_FLAGS "")
236 if(NOT DEFINED OpenMP_LINKER_FLAGS)
237 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
239 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
240 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
246 "Compiler not supporting OpenMP. This might hurt your performance a lot, "
247 "in particular with GPUs. Try using a different compiler (Intel is good on x86) "
248 "if you can - for now we are proceeding by turning off OpenMP.")
249 set(GMX_OPENMP OFF CACHE STRING "Compiler does not support OpenMP." FORCE)
257 include(gmxGetCompilerVersion)
258 get_compiler_version()
260 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
261 # Detect here whether applying a workaround is needed and will apply it later
262 # on the affected files.
263 include(gmxGCC44O3BugWorkaround)
264 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
266 ########################################################################
267 # Set up binary and library suffixing
268 ########################################################################
269 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
270 set(GMX_LIBS_SUFFIX ""
271 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
272 if (GMX_DEFAULT_SUFFIX)
273 set(GMX_BINARY_SUFFIX "")
274 set(GMX_LIBS_SUFFIX "")
276 set(GMX_BINARY_SUFFIX "_mpi")
277 set(GMX_LIBS_SUFFIX "_mpi")
280 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
281 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
284 set (GMX_BINARY_SUFFIX "-openmm")
285 set (GMX_LIBS_SUFFIX "_openmm")
287 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
288 if (NOT SUFFIX_QUIETLY)
289 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
290 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
291 endif (NOT SUFFIX_QUIETLY)
292 else(GMX_DEFAULT_SUFFIX)
293 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
294 if (NOT SUFFIX_QUIETLY)
295 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
296 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
297 endif (NOT SUFFIX_QUIETLY)
298 endif(GMX_DEFAULT_SUFFIX)
299 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
303 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
305 if(GMX_SOFTWARE_INVSQRT)
306 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
307 endif(GMX_SOFTWARE_INVSQRT)
308 if(GMX_POWERPC_INVSQRT)
309 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
310 endif(GMX_POWERPC_INVSQRT)
312 ########################################################################
313 #Process MPI settings
314 ########################################################################
315 include(gmxManageMPI)
317 #######################################################################
318 # Check for options incompatible with OpenMM build #
319 #######################################################################
321 # we'll use the built-in fft to avoid unnecessary dependencies
322 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
323 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
324 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
325 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
326 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
329 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
332 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
333 set(GMX_THREAD_MPI OFF CACHE BOOL
334 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
335 endif(GMX_THREAD_MPI)
337 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
338 set(GMX_OPENMP OFF CACHE BOOL
339 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
341 if(GMX_SOFTWARE_INVSQRT)
342 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
343 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
344 endif(GMX_SOFTWARE_INVSQRT)
345 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
346 if(NOT GMX_ACCELERATION STREQUAL "NONE")
347 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
348 set(GMX_ACCELERATION "none" CACHE STRING
349 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
352 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
355 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
357 # mark as advanced the unused variables
358 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
359 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
361 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
362 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
366 ########################################################################
367 # Basic system tests (standard libraries, headers, functions, types) #
368 ########################################################################
369 include(CheckIncludeFiles)
370 check_include_files(string.h HAVE_STRING_H)
371 check_include_files(math.h HAVE_MATH_H)
372 check_include_files(limits.h HAVE_LIMITS_H)
373 check_include_files(memory.h HAVE_MEMORY_H)
374 check_include_files(unistd.h HAVE_UNISTD_H)
375 check_include_files(direct.h HAVE_DIRECT_H)
376 check_include_files(pwd.h HAVE_PWD_H)
377 check_include_files(stdint.h HAVE_STDINT_H)
378 check_include_files(stdlib.h HAVE_STDLIB_H)
379 check_include_files(pthread.h HAVE_PTHREAD_H)
380 check_include_files(dirent.h HAVE_DIRENT_H)
381 check_include_files(inttypes.h HAVE_INTTYPES_H)
382 check_include_files(regex.h HAVE_REGEX_H)
383 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
384 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
385 check_include_files(sys/time.h HAVE_SYS_TIME_H)
386 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
387 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
388 check_include_files(io.h HAVE_IO_H)
389 check_include_files(sched.h HAVE_SCHED_H)
391 include(CheckFunctionExists)
392 check_function_exists(strcasecmp HAVE_STRCASECMP)
393 check_function_exists(strdup HAVE_STRDUP)
394 check_function_exists(vprintf HAVE_VPRINTF)
395 check_function_exists(memcmp HAVE_MEMCMP)
396 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
397 check_function_exists(memalign HAVE_MEMALIGN)
398 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
399 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
400 check_function_exists(isnan HAVE_ISNAN)
401 check_function_exists(_isnan HAVE__ISNAN)
402 check_function_exists(fsync HAVE_FSYNC)
403 check_function_exists(_fileno HAVE__FILENO)
404 check_function_exists(fileno HAVE_FILENO)
405 check_function_exists(_commit HAVE__COMMIT)
406 check_function_exists(lstat HAVE_LSTAT)
407 check_function_exists(sigaction HAVE_SIGACTION)
408 check_function_exists(sysconf HAVE_SYSCONF)
409 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
411 include(CheckLibraryExists)
412 check_library_exists(m sqrt "" HAVE_LIBM)
413 check_library_exists(m cbrt "" HAVE_CBRT)
416 include(CheckTypeSize)
418 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
419 check_type_size("int" SIZEOF_INT)
420 check_type_size("long int" SIZEOF_LONG_INT)
421 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
422 check_type_size("off_t" SIZEOF_OFF_T)
423 check_type_size("void *" SIZEOF_VOIDP)
425 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
427 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
428 set(GMX_64_BIT FALSE)
429 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
431 # Check for some basic types that we *need*, so set these to int if they are not present
432 check_type_size(uid_t uid_t)
439 check_type_size(gid_t gid_t)
446 check_type_size(size_t size_t)
453 check_type_size(off_t off_t)
460 include(TestBigEndian)
461 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
466 ########################################################################
467 # Find external packages #
468 ########################################################################
469 if(UNIX AND NOT APPLE)
470 if(GMX_PREFER_STATIC_LIBS)
471 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
472 if(SHARED_LIBS_DEFAULT)
473 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
474 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
475 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
476 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
477 set(SHARED_LIBS_DEFAULT OFF)
482 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
484 option(GMX_XML "Use libxml2 to parse xml files" ON)
486 find_package(LibXml2)
489 include_directories(${LIBXML2_INCLUDE_DIR})
490 set(PKG_XML libxml-2.0)
491 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
496 option(GMX_GSL "Add support for gsl" OFF)
501 include_directories(${GSL_INCLUDE_DIR})
507 option(GMX_X11 "Use X window system" OFF)
510 # X11 includes/libraries are only set in the ngmx subdirectory!
517 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
519 set(THREAD_MPI_LIB thread_mpi)
521 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
522 endif(GMX_THREAD_MPI)
525 set(CUDA_BUILD_EMULATION OFF)
526 find_package(CUDA 3.1 REQUIRED)
527 add_definitions(-DGMX_OPENMM)
528 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
529 set(CUDA_VERBOSE_BUILD ON)
537 message(WARNING "GPU acceleration is not available in double precision, disabled!")
538 set(GMX_GPU OFF CACHE BOOL "Enable GPU acceleration" FORCE)
541 # We support CUDA >=v3.2 on *nix, but <= v4.1 doesn't work with MSVC
543 find_package(CUDA 4.1)
545 find_package(CUDA 3.2)
548 if (NOT EXISTS ${CUDA_TOOLKIT_ROOT_DIR})
549 message(FATAL_ERROR "
550 mdrun supports native GPU acceleration on NVIDIA hardware with compute
551 capability >=2.0. This requires the NVIDIA CUDA library, which was not
552 found; the location can be hinted by setting CUDA_TOOLKIT_ROOT_DIR.
554 CPU or GPU acceleration can be selected at runtime, but if you are
555 sure you can not make use of GPU acceleration, disable it by setting
556 the CMake variable GMX_GPU=OFF.")
561 In order to use GPU acceleration efficiently, mdrun requires OpenMP multithreding.
562 Without OpenMP only a single CPU core per GPU can be used which is suboptimal.
563 Note that with MPI multiple processes can be forced to use a single GPU, but this
564 typically inefficient.")
567 include(gmxManageNvccConfig)
569 # Check whether we can use atomic operations needed for polling wait for GPU
570 # (to avoid the cudaStreamSynchronize + ECC bug).
571 # With thread-MPI testing atomics has already been carried out, but without
572 # thread-MPI we need to invoke the atomics test independently.
573 if (NOT GMX_THREAD_MPI)
574 set(TEST_TMPI_ATOMICS_ONLY ON CACHE INTERNAL
575 "Test only the atomic operations of thread-MPI.")
579 # we need this linker flag in case if we have ld >= 2.22 (typically with gcc 4.5+),
580 # but it's too cumbersome to check the ld version and the flag should not hurt
581 if(CMAKE_COMPILER_IS_GNUCC)
582 set(GROMACS_LINKER_FLAGS "-Wl,--add-needed ${GROMACS_LINKER_FLAGS}")
585 # annoyingly enough, FindCUDA leaves a few variables behind as non-advanced
586 mark_as_advanced(CUDA_BUILD_CUBIN CUDA_BUILD_EMULATION CUDA_SDK_ROOT_DIR CUDA_VERBOSE_BUILD)
590 find_library(ACCELERATE_FRAMEWORK Accelerate)
591 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
598 if(WIN32 AND NOT CYGWIN)
599 set(GMX_NATIVE_WINDOWS 1)
602 # only bother with finding git and using version.h if the source is a git repo
603 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
605 # We need at least git v1.5.3 be able to parse git's date output. If not
606 # found or the version is too small, we can't generate version information.
609 # Find out the git version
610 if(GIT_FOUND AND NOT GIT_VERSION)
611 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
612 OUTPUT_VARIABLE _exec_out
613 OUTPUT_STRIP_TRAILING_WHITESPACE)
614 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
615 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
616 mark_as_advanced(GIT_VERSION)
619 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
620 message("No compatible git version found, won't be able to generate proper development version information.")
621 set(USE_VERSION_H OFF)
625 set(USE_VERSION_H OFF)
628 ########################################################################
629 # Generate development version info for cache
630 ########################################################################
631 # set(GEN_VERSION_INFO_INTERNAL "ON")
632 # include(gmxGenerateVersionString)
634 ########################################################################
635 # Our own GROMACS tests
636 ########################################################################
638 add_definitions( -DHAVE_CONFIG_H )
639 include_directories(${CMAKE_BINARY_DIR}/src)
640 include_directories(${CMAKE_BINARY_DIR}/include)
641 include_directories(${CMAKE_SOURCE_DIR}/include)
643 include(gmxTestInlineASM)
644 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
646 include(gmxSetBuildInformation)
647 gmx_set_build_information()
648 if(BUILD_CPU_FEATURES MATCHES "rdtscp")
649 # The timestep counter headers do not include config.h
650 add_definitions(-DHAVE_RDTSCP)
651 endif(BUILD_CPU_FEATURES MATCHES "rdtscp")
653 include(gmxTestFloatFormat)
654 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
655 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
656 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
658 include(gmxTestLargeFiles)
659 gmx_test_large_files(GMX_LARGEFILES)
660 check_function_exists(fseeko HAVE_FSEEKO)
662 include(gmxTestSignal)
663 gmx_test_sigusr1(HAVE_SIGUSR1)
665 include(gmxTestInline)
666 gmx_test_inline(INLINE_KEYWORD)
668 include(gmxTestRestrict)
669 gmx_test_inline(RESTRICT_KEYWORD)
671 include(gmxTestPipes)
672 gmx_test_pipes(HAVE_PIPES)
674 include(gmxTestIsfinite)
675 gmx_test_isfinite(HAVE_ISFINITE)
676 gmx_test__isfinite(HAVE__ISFINITE)
677 gmx_test__finite(HAVE__FINITE)
680 gmx_test_xdr(GMX_SYSTEM_XDR)
681 if(NOT GMX_SYSTEM_XDR)
682 set(GMX_INTERNAL_XDR 1)
683 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
684 endif(NOT GMX_SYSTEM_XDR)
686 # Process nonbonded accelerated kernels settings
687 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
688 if(${GMX_ACCELERATION} STREQUAL "NONE")
690 elseif(${GMX_ACCELERATION} STREQUAL "SSE2")
692 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
693 if(NOT GNU_SSE2_CFLAG)
694 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
695 endif(NOT GNU_SSE2_CFLAG)
697 if (CMAKE_CXX_COMPILER_LOADED)
698 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
699 if(NOT GNU_SSE2_CXXFLAG)
700 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
701 endif(NOT GNU_SSE2_CXXFLAG)
704 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
706 # Only test the include after we have tried to add the correct flag for SSE2 support
707 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
709 if(NOT HAVE_EMMINTRIN_H)
710 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
711 endif(NOT HAVE_EMMINTRIN_H)
713 # The user should not be able to set this orthogonally to the acceleration
715 if (NOT ACCELERATION_QUIETLY)
716 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
719 elseif(${GMX_ACCELERATION} STREQUAL "SSE4.1")
721 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
722 if (NOT GNU_SSE4_CFLAG)
723 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
724 endif(NOT GNU_SSE4_CFLAG)
725 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
726 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
727 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
728 # intrinsics when SSE2 support is enabled, so we try that instead.
729 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
730 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
732 if (CMAKE_CXX_COMPILER_LOADED)
733 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
734 if (NOT GNU_SSE4_CXXFLAG)
735 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
736 endif(NOT GNU_SSE4_CXXFLAG)
737 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
738 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
739 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
740 # intrinsics when SSE2 support is enabled, so we try that instead.
741 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
742 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
745 # This must come after we have added the -msse4.1 flag on some platforms.
746 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
748 if(NOT HAVE_SMMINTRIN_H)
749 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
750 endif(NOT HAVE_SMMINTRIN_H)
752 # The user should not be able to set this orthogonally to the acceleration
753 set(GMX_X86_SSE4_1 1)
755 if (NOT ACCELERATION_QUIETLY)
756 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
759 elseif(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_ACCELERATION} STREQUAL "AVX_256")
761 # Set the AVX compiler flag for both these choices!
763 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
764 if (NOT GNU_AVX_CFLAG)
765 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
766 endif (NOT GNU_AVX_CFLAG)
767 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
768 message(WARNING "No C AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
769 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
771 if (CMAKE_CXX_COMPILER_LOADED)
772 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
773 if (NOT GNU_AVX_CXXFLAG)
774 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
775 endif (NOT GNU_AVX_CXXFLAG)
776 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
777 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
778 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
781 # Only test the header after we have tried to add the flag for AVX support
782 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
784 if(NOT HAVE_IMMINTRIN_H)
785 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
786 endif(NOT HAVE_IMMINTRIN_H)
788 # AMD says we should include x86intrin.h for FMA support, but MSVC seems to do fine without it, so don't require it.
789 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
791 # The user should not be able to set this orthogonally to the acceleration
792 set(GMX_X86_SSE4_1 1)
795 # But just enable one of the choices internally...
796 if(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA")
797 set(GMX_X86_AVX_128_FMA 1)
798 if (NOT ACCELERATION_QUIETLY)
799 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
802 # If we are not doing AVX_128, it must be AVX_256...
803 set(GMX_X86_AVX_256 1)
804 if (NOT ACCELERATION_QUIETLY)
805 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
809 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
811 # Fortran is temporarily disabled while we push in nbNxN kernels.
812 # We need to fake it a bit here to avoid jenkins build errors!
813 # add_definitions(-DGMX_FORTRAN)
815 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
816 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
817 if (NOT ACCELERATION_QUIETLY)
818 message(STATUS "Configuring for BlueGene")
821 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
822 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
823 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
824 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
825 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
826 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
827 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
828 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
829 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
830 # Access to /etc/passwd is not available on the back end of BlueGene,
831 # despite being detected by CMake. This can cause linker warnings
832 # about harmless things in src/gmxlib/string2.h.
834 # The automatic testing for endianness does not work for the BlueGene cross-compiler
835 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
836 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
837 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
839 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
840 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
841 else(${GMX_ACCELERATION} STREQUAL "NONE")
842 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
843 endif(${GMX_ACCELERATION} STREQUAL "NONE")
844 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
846 if(GMX_FORTRAN OR GMX_POWER6)
848 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).")
849 endif(GMX_THREAD_MPI)
850 enable_language(Fortran)
851 include(FortranCInterface)
852 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
853 if(extra_under_score)
855 endif(extra_under_score)
857 set(prefix "${prefix} ##")
860 set(suffix "## ${suffix}")
862 set(extrasuffix "${suffix}${extrasuffix}")
866 # Don't know if this is needed, but it can't hurt
867 set(extrasuffix "## ${extrasuffix}")
872 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
873 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
875 set(F77_FUNCDEF "${prefix} name ${suffix}")
876 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
878 else(GMX_FORTRAN OR GMX_POWER6)
879 set(F77_FUNCDEF "name ## _")
880 set(F77_FUNCDEF_ "name ## _")
881 endif(GMX_FORTRAN OR GMX_POWER6)
883 # Process QM/MM Settings
884 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
885 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
886 set(GMX_QMMM_GAUSSIAN 1)
887 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
888 set(GMX_QMMM_MOPAC 1)
889 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
890 set(GMX_QMMM_GAMESS 1)
891 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
893 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
895 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
896 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
897 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
899 # Process FFT library settings - if not OpenMM build
900 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
903 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
905 find_package(FFTW 3 COMPONENTS fftw)
907 find_package(FFTW 3 COMPONENTS fftwf)
910 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)!")
911 endif(NOT FFTW_FOUND)
912 include_directories(${FFTW_INCLUDE_DIRS})
913 set(FFT_LIBRARIES ${FFTW_LIBRARIES})
914 set(PKG_FFT "${FFTW_PKG}")
918 if (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
919 message(WARNING "The fftw library found is compiled without SSE support, which makes it slow. Consider recompiling it or contact your admin")
920 endif (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
922 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
923 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
924 find_package(MKL REQUIRED)
925 include_directories(${MKL_INCLUDE_DIR})
926 set(FFT_LIBRARIES ${MKL_LIBRARIES})
927 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
932 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
933 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
934 # set(GMX_FFT_ACML 1)
935 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
936 MESSAGE(STATUS "Using internal FFT library - fftpack")
937 set(GMX_FFT_FFTPACK 1)
938 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
939 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
940 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
942 # enable threaded fftw3 if we've found it
943 if(FFTW3_THREADS OR FFTW3F_THREADS)
944 add_definitions(-DFFT5D_FFTW_THREADS)
947 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
948 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
949 # MKL has BLAS/LAPACK routines
950 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
951 if(GMX_EXTERNAL_BLAS)
953 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
955 set(BLAS_FIND_QUIETLY ON)
958 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
960 MESSAGE(STATUS "Using internal BLAS library")
961 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
964 endif(GMX_EXTERNAL_BLAS)
965 if(GMX_EXTERNAL_LAPACK)
967 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
968 else(GMX_LAPACK_USER)
969 set(LAPACK_FIND_QUIETLY ON)
972 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
974 MESSAGE(STATUS "Using internal LAPACK library")
975 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
977 endif(GMX_LAPACK_USER)
978 endif(GMX_EXTERNAL_LAPACK)
980 mark_as_advanced(GMX_EXTERNAL_LAPACK)
981 mark_as_advanced(GMX_EXTERNAL_BLAS)
983 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
986 if(CYGWIN OR NOT WIN32)
987 # Native Windows does not have, nor need dlopen
988 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
989 include(gmxTestdlopen)
990 gmx_test_dlopen(HAVE_DLOPEN)
993 # so, should we use plug-ins?
994 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
997 "Found the ability to use plug-ins when building shared libaries, "
998 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1001 if(NOT GMX_VMD_PLUGIN_PATH)
1004 set(GMX_USE_PLUGINS ON)
1005 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1006 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1010 endif(GMX_LOAD_PLUGINS)
1011 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1013 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1014 if(NOT CMAKE_CROSSCOMPILING)
1015 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1017 message(STATUS "Building the man pages is not available when "
1018 "cross-compiling the developer version from git")
1021 #make sure source package contains all man pages
1022 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1023 message(FATAL_ERROR "Man pages are missing from source package.")
1026 mark_as_advanced(GMX_BUILD_MANPAGES)
1028 # Math and thread libraries must often come after all others when linking...
1030 list(APPEND GMX_EXTRA_LIBRARIES m)
1034 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1035 "Path to swindirect.h")
1036 include_directories(${COREWRAP_INCLUDE_DIR})
1039 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1040 # these are set after everything else
1041 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1042 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1044 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1045 "Flags used by the compiler during all build types" FORCE)
1046 if (CMAKE_CXX_COMPILER_LOADED)
1047 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1048 "Flags used by the compiler during all build types" FORCE)
1050 set(CMAKE_EXE_LINKER_FLAGS
1051 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1052 CACHE STRING "Linker flags for creating executables" FORCE)
1053 set(CMAKE_SHARED_LINKER_FLAGS
1054 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1055 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1056 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1058 ######################################
1059 # Output compiler and CFLAGS used
1060 ######################################
1061 execute_process(COMMAND ${CMAKE_C_COMPILER} --version RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1062 #try executing just the compiler command if that failed...
1064 execute_process(COMMAND ${CMAKE_C_COMPILER} RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1066 string(LENGTH "${CC_VERSION}" len)
1068 string(REGEX MATCH "[^\n]*" CC_VERSION "${CC_VERSION}")
1071 set(BUILD_COMPILER "@CMAKE_C_COMPILER@ @CMAKE_C_COMPILER_ID@ @CC_VERSION@")
1072 set(BUILD_CFLAGS "@CMAKE_C_FLAGS@")
1073 if(CMAKE_BUILD_TYPE STREQUAL "Debug")
1074 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_DEBUG@")
1075 elseif(CMAKE_BUILD_TYPE STREQUAL "Release")
1076 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELEASE@")
1077 elseif(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")
1078 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_MINSIZEREL@")
1079 elseif(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo")
1080 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELWITHDEBINFO@")
1084 ########################################################################
1085 # Specify install locations and which subdirectories to process #
1086 ########################################################################
1087 if (GMX_USE_RELATIVE_INSTALL_PATH)
1088 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1089 mark_as_advanced(GMX_INSTALL_PREFIX)
1091 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1094 if ( NOT DEFINED GMXLIB )
1097 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1098 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1099 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1100 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1101 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1103 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1105 ##################################################################
1106 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1107 ##################################################################
1108 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1109 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1110 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1111 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1112 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1115 add_subdirectory(share)
1116 add_subdirectory(include)
1117 add_subdirectory(src)
1118 add_subdirectory(scripts)
1120 #######################
1122 #######################
1124 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1125 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1127 ###########################
1128 ADD_CUSTOM_TARGET(uninstall
1129 "${CMAKE_COMMAND}" -P
1130 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1131 ###########################
1134 ########################################################################
1136 ########################################################################
1139 mark_as_advanced(BUILD_TESTING)
1142 add_subdirectory(tests)