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 "${CMAKE_SOURCE_DIR}/COPYING")
80 set(CPACK_RESOURCE_FILE_README "${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};/;${CMAKE_BINARY_DIR}/man;man")
84 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
86 #must come after all cpack settings!
89 ########################################################################
90 # Check and warn if cache generated on a different host is being reused
91 ########################################################################
93 execute_process(COMMAND hostname
94 OUTPUT_VARIABLE TMP_HOSTNAME
95 OUTPUT_STRIP_TRAILING_WHITESPACE)
96 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
98 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
99 is being reused! This could lead to inconsitencies; therefore, it is
100 recommended to regenerate the cache!")
102 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
103 "Hostname of the machine where the cache was generated.")
106 ########################################################################
107 # User input options - enable C++ - before any CXX flags are changed #
108 ########################################################################
109 option(GMX_GPU "Enable GPU acceleration" ON)
110 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
111 option(GMX_FORCE_CXX "Enable C++ compilation even if not necessary" OFF)
112 mark_as_advanced(GMX_FORCE_CXX)
113 if(GMX_GPU OR GMX_OPENMM OR GMX_FORCE_CXX)
117 ########################################################################
118 # Fix stupid flags on Windows
119 ########################################################################
120 SET(SHARED_LIBS_DEFAULT ON)
121 IF( WIN32 AND NOT CYGWIN)
122 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
123 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
124 SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows
126 IF (GMX_PREFER_STATIC_LIBS)
127 #Only setting Debug and Release flags. Others configurations current not used.
128 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
129 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
130 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
131 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
132 if(CMAKE_CXX_COMPILER_LOADED)
133 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
134 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
135 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
136 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
140 #Workaround for cmake bug 13174. Replace deprecated options.
141 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
142 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
143 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
145 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" AND CMAKE_CXX_COMPILER_LOADED)
146 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
147 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
148 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
150 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
151 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
156 ########################################################################
157 # User input options #
158 ########################################################################
159 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
160 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
161 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
162 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
163 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
164 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
165 mark_as_advanced(GMX_POWERPC_INVSQRT)
166 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
167 mark_as_advanced(GMX_FAHCORE)
169 include(gmxDetectAcceleration)
170 if(NOT DEFINED GMX_ACCELERATION)
171 if(CMAKE_CROSSCOMPILING)
172 set(GMX_SUGGESTED_ACCELERATION "None")
173 else(CMAKE_CROSSCOMPILING)
174 gmx_detect_acceleration(GMX_SUGGESTED_ACCELERATION)
175 endif(CMAKE_CROSSCOMPILING)
176 endif(NOT DEFINED GMX_ACCELERATION)
178 set(GMX_ACCELERATION "@GMX_SUGGESTED_ACCELERATION@"
179 CACHE STRING "Accelerated kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
181 set(GMX_FFT_LIBRARY "fftw3"
182 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
183 option(GMX_DISABLE_FFTW_MEASURE
184 "Do not optimize FFTW setups (not needed with SSE)" OFF)
185 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
186 set(GMX_QMMM_PROGRAM "none"
187 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
188 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
189 mark_as_advanced(GMX_BROKEN_CALLOC)
190 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
191 mark_as_advanced(GMX_MPI_IN_PLACE)
192 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
193 mark_as_advanced(GMX_LOAD_PLUGINS)
195 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
197 option(USE_VERSION_H "Generate development version string/information" ON)
198 mark_as_advanced(USE_VERSION_H)
200 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)
203 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer \".a\" static archives (NOTE: this is enabled only for UNIX platforms but it might not always work!" OFF)
204 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
207 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
208 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
210 ######################################################################
212 # these need ot be done early (before further tests).
213 #####################################################################
215 # cmake/Check{C,CXX}CompilerFlag.cmake are lifted from CMake git next
216 # branch (proposed for v2.8.9) to be able to detect invalid options
217 # with the Intel Compilers.
218 # Remove these files from the source tree when a CMake version that
219 # includes the features in question becomes required.
220 include(CheckCCompilerFlag)
221 if(CMAKE_CXX_COMPILER_LOADED)
222 include(CheckCXXCompilerFlag)
225 # OpenMP check must come before other CFLAGS!
229 #- only set linker flag, if user didn't set them manual
230 #- cmake on windows doesn't support linker flags passed to target_link_libraries
231 # (cmake treats /openmp as \openmp library file) and no openmp linker flags are needed
232 if(NOT (WIN32 AND NOT CYGWIN))
233 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
234 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
235 set(OpenMP_SHARED_LINKER_FLAGS "")
237 if(NOT DEFINED OpenMP_LINKER_FLAGS)
238 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
240 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
241 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
247 "Compiler not supporting OpenMP. This might hurt your performance a lot, "
248 "in particular with GPUs. Try using a different compiler (Intel is good on x86) "
249 "if you can - for now we are proceeding by turning off OpenMP.")
250 set(GMX_OPENMP OFF CACHE STRING "Compiler does not support OpenMP." FORCE)
258 include(gmxGetCompilerVersion)
259 get_compiler_version()
261 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
262 # Detect here whether applying a workaround is needed and will apply it later
263 # on the affected files.
264 include(gmxGCC44O3BugWorkaround)
265 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
267 ########################################################################
268 # Set up binary and library suffixing
269 ########################################################################
270 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
271 set(GMX_LIBS_SUFFIX ""
272 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
273 if (GMX_DEFAULT_SUFFIX)
274 set(GMX_BINARY_SUFFIX "")
275 set(GMX_LIBS_SUFFIX "")
277 set(GMX_BINARY_SUFFIX "_mpi")
278 set(GMX_LIBS_SUFFIX "_mpi")
281 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
282 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
285 set (GMX_BINARY_SUFFIX "-openmm")
286 set (GMX_LIBS_SUFFIX "_openmm")
288 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
289 if (NOT SUFFIX_QUIETLY)
290 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
291 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
292 endif (NOT SUFFIX_QUIETLY)
293 else(GMX_DEFAULT_SUFFIX)
294 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
295 if (NOT SUFFIX_QUIETLY)
296 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
297 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
298 endif (NOT SUFFIX_QUIETLY)
299 endif(GMX_DEFAULT_SUFFIX)
300 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
304 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
306 if(GMX_SOFTWARE_INVSQRT)
307 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
308 endif(GMX_SOFTWARE_INVSQRT)
309 if(GMX_POWERPC_INVSQRT)
310 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
311 endif(GMX_POWERPC_INVSQRT)
313 ########################################################################
314 #Process MPI settings
315 ########################################################################
316 include(gmxManageMPI)
318 #######################################################################
319 # Check for options incompatible with OpenMM build #
320 #######################################################################
322 # we'll use the built-in fft to avoid unnecessary dependencies
323 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
324 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
325 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
326 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
327 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
330 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
333 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
334 set(GMX_THREAD_MPI OFF CACHE BOOL
335 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
336 endif(GMX_THREAD_MPI)
338 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
339 set(GMX_OPENMP OFF CACHE BOOL
340 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
342 if(GMX_SOFTWARE_INVSQRT)
343 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
344 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
345 endif(GMX_SOFTWARE_INVSQRT)
346 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
347 if(NOT GMX_ACCELERATION STREQUAL "NONE")
348 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
349 set(GMX_ACCELERATION "none" CACHE STRING
350 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
353 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
356 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
358 # mark as advanced the unused variables
359 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
360 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
362 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
363 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
367 ########################################################################
368 # Basic system tests (standard libraries, headers, functions, types) #
369 ########################################################################
370 include(CheckIncludeFiles)
371 check_include_files(string.h HAVE_STRING_H)
372 check_include_files(math.h HAVE_MATH_H)
373 check_include_files(limits.h HAVE_LIMITS_H)
374 check_include_files(memory.h HAVE_MEMORY_H)
375 check_include_files(unistd.h HAVE_UNISTD_H)
376 check_include_files(direct.h HAVE_DIRECT_H)
377 check_include_files(pwd.h HAVE_PWD_H)
378 check_include_files(stdint.h HAVE_STDINT_H)
379 check_include_files(stdlib.h HAVE_STDLIB_H)
380 check_include_files(pthread.h HAVE_PTHREAD_H)
381 check_include_files(dirent.h HAVE_DIRENT_H)
382 check_include_files(inttypes.h HAVE_INTTYPES_H)
383 check_include_files(regex.h HAVE_REGEX_H)
384 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
385 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
386 check_include_files(sys/time.h HAVE_SYS_TIME_H)
387 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
388 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
389 check_include_files(io.h HAVE_IO_H)
390 check_include_files(sched.h HAVE_SCHED_H)
392 include(CheckFunctionExists)
393 check_function_exists(strcasecmp HAVE_STRCASECMP)
394 check_function_exists(strdup HAVE_STRDUP)
395 check_function_exists(vprintf HAVE_VPRINTF)
396 check_function_exists(memcmp HAVE_MEMCMP)
397 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
398 check_function_exists(memalign HAVE_MEMALIGN)
399 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
400 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
401 check_function_exists(isnan HAVE_ISNAN)
402 check_function_exists(_isnan HAVE__ISNAN)
403 check_function_exists(fsync HAVE_FSYNC)
404 check_function_exists(_fileno HAVE__FILENO)
405 check_function_exists(fileno HAVE_FILENO)
406 check_function_exists(_commit HAVE__COMMIT)
407 check_function_exists(lstat HAVE_LSTAT)
408 check_function_exists(sigaction HAVE_SIGACTION)
409 check_function_exists(sysconf HAVE_SYSCONF)
410 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
411 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
412 check_function_exists(rsqrt HAVE_RSQRT)
413 check_function_exists(rsqrtf HAVE_RSQRTF)
414 check_function_exists(sqrtf HAVE_SQRTF)
416 include(CheckLibraryExists)
417 check_library_exists(m sqrt "" HAVE_LIBM)
418 check_library_exists(m cbrt "" HAVE_CBRT)
421 include(CheckTypeSize)
423 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
424 check_type_size("int" SIZEOF_INT)
425 check_type_size("long int" SIZEOF_LONG_INT)
426 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
427 check_type_size("off_t" SIZEOF_OFF_T)
428 check_type_size("void *" SIZEOF_VOIDP)
430 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
432 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
433 set(GMX_64_BIT FALSE)
434 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
436 # Check for some basic types that we *need*, so set these to int if they are not present
437 check_type_size(uid_t uid_t)
444 check_type_size(gid_t gid_t)
451 check_type_size(size_t size_t)
458 check_type_size(off_t off_t)
465 include(TestBigEndian)
466 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
471 ########################################################################
472 # Find external packages #
473 ########################################################################
475 if(GMX_PREFER_STATIC_LIBS)
476 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
477 if(SHARED_LIBS_DEFAULT)
478 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
479 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
480 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
481 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
482 set(SHARED_LIBS_DEFAULT OFF)
487 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
489 option(GMX_XML "Use libxml2 to parse xml files" ON)
491 find_package(LibXml2)
494 include_directories(${LIBXML2_INCLUDE_DIR})
495 set(PKG_XML libxml-2.0)
496 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
501 option(GMX_GSL "Add support for gsl" OFF)
506 include_directories(${GSL_INCLUDE_DIR})
512 option(GMX_X11 "Use X window system" OFF)
515 # X11 includes/libraries are only set in the ngmx subdirectory!
522 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
524 set(THREAD_MPI_LIB thread_mpi)
526 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
527 endif(GMX_THREAD_MPI)
530 set(CUDA_BUILD_EMULATION OFF)
531 find_package(CUDA 3.1 REQUIRED)
532 add_definitions(-DGMX_OPENMM)
533 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
534 set(CUDA_VERBOSE_BUILD ON)
542 message(WARNING "GPU acceleration is not available in double precision, disabled!")
543 set(GMX_GPU OFF CACHE BOOL "Enable GPU acceleration" FORCE)
549 # We support CUDA >=v3.2 on *nix, but <= v4.1 doesn't work with MSVC
551 find_package(CUDA 4.1)
553 find_package(CUDA 3.2)
556 if (NOT EXISTS ${CUDA_TOOLKIT_ROOT_DIR})
557 message(FATAL_ERROR "
558 mdrun supports native GPU acceleration on NVIDIA hardware with compute
559 capability >=2.0. This requires the NVIDIA CUDA library, which was not
560 found; the location can be hinted by setting CUDA_TOOLKIT_ROOT_DIR.
562 CPU or GPU acceleration can be selected at runtime, but if you are
563 sure you can not make use of GPU acceleration, disable it by setting
564 the CMake variable GMX_GPU=OFF.")
569 In order to use GPU acceleration efficiently, mdrun requires OpenMP multithreding.
570 Without OpenMP only a single CPU core per GPU can be used which is suboptimal.
571 Note that with MPI multiple processes can be forced to use a single GPU, but this
572 typically inefficient.")
575 include(gmxManageNvccConfig)
577 # Check whether we can use atomic operations needed for polling wait for GPU
578 # (to avoid the cudaStreamSynchronize + ECC bug).
579 # With thread-MPI testing atomics has already been carried out, but without
580 # thread-MPI we need to invoke the atomics test independently.
581 if (NOT GMX_THREAD_MPI)
582 set(TEST_TMPI_ATOMICS_ONLY ON CACHE INTERNAL
583 "Test only the atomic operations of thread-MPI.")
587 # we need this linker flag in case if we have ld >= 2.22 (typically with gcc 4.5+),
588 # but it's too cumbersome to check the ld version and the flag should not hurt
589 if(CMAKE_COMPILER_IS_GNUCC)
590 set(GROMACS_LINKER_FLAGS "-Wl,--add-needed ${GROMACS_LINKER_FLAGS}")
593 # annoyingly enough, FindCUDA leaves a few variables behind as non-advanced
594 mark_as_advanced(CUDA_BUILD_CUBIN CUDA_BUILD_EMULATION CUDA_SDK_ROOT_DIR CUDA_VERBOSE_BUILD)
598 find_library(ACCELERATE_FRAMEWORK Accelerate)
599 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
606 if(WIN32 AND NOT CYGWIN)
607 set(GMX_NATIVE_WINDOWS 1)
610 # only bother with finding git and using version.h if the source is a git repo
611 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
613 # We need at least git v1.5.3 be able to parse git's date output. If not
614 # found or the version is too small, we can't generate version information.
617 # Find out the git version
618 if(GIT_FOUND AND NOT GIT_VERSION)
619 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
620 OUTPUT_VARIABLE _exec_out
621 OUTPUT_STRIP_TRAILING_WHITESPACE)
622 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
623 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
624 mark_as_advanced(GIT_VERSION)
627 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
628 message("No compatible git version found, won't be able to generate proper development version information.")
629 set(USE_VERSION_H OFF)
633 set(USE_VERSION_H OFF)
636 ########################################################################
637 # Generate development version info for cache
638 ########################################################################
639 # set(GEN_VERSION_INFO_INTERNAL "ON")
640 # include(gmxGenerateVersionString)
642 ########################################################################
643 # Our own GROMACS tests
644 ########################################################################
646 add_definitions( -DHAVE_CONFIG_H )
647 include_directories(${CMAKE_BINARY_DIR}/src)
648 include_directories(${CMAKE_BINARY_DIR}/include)
649 include_directories(${CMAKE_SOURCE_DIR}/include)
651 include(gmxTestInlineASM)
652 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
654 include(gmxSetBuildInformation)
655 gmx_set_build_information()
656 if(BUILD_CPU_FEATURES MATCHES "rdtscp")
657 # The timestep counter headers do not include config.h
658 add_definitions(-DHAVE_RDTSCP)
659 endif(BUILD_CPU_FEATURES MATCHES "rdtscp")
661 include(gmxTestFloatFormat)
662 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
663 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
664 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
666 include(gmxTestLargeFiles)
667 gmx_test_large_files(GMX_LARGEFILES)
669 include(gmxTestSignal)
670 gmx_test_sigusr1(HAVE_SIGUSR1)
672 include(gmxTestInline)
673 gmx_test_inline(INLINE_KEYWORD)
675 include(gmxTestRestrict)
676 gmx_test_restrict(RESTRICT_KEYWORD)
678 include(gmxTestPipes)
679 gmx_test_pipes(HAVE_PIPES)
681 include(gmxTestIsfinite)
682 gmx_test_isfinite(HAVE_ISFINITE)
683 gmx_test__isfinite(HAVE__ISFINITE)
684 gmx_test__finite(HAVE__FINITE)
687 gmx_test_xdr(GMX_SYSTEM_XDR)
688 if(NOT GMX_SYSTEM_XDR)
689 set(GMX_INTERNAL_XDR 1)
690 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
691 endif(NOT GMX_SYSTEM_XDR)
693 # Process nonbonded accelerated kernels settings
694 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
695 if(${GMX_ACCELERATION} STREQUAL "NONE")
697 elseif(${GMX_ACCELERATION} STREQUAL "SSE2")
699 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
700 if(NOT GNU_SSE2_CFLAG)
701 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
702 endif(NOT GNU_SSE2_CFLAG)
704 if (CMAKE_CXX_COMPILER_LOADED)
705 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
706 if(NOT GNU_SSE2_CXXFLAG)
707 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
708 endif(NOT GNU_SSE2_CXXFLAG)
711 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
713 # Only test the include after we have tried to add the correct flag for SSE2 support
714 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
716 if(NOT HAVE_EMMINTRIN_H)
717 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
718 endif(NOT HAVE_EMMINTRIN_H)
720 # The user should not be able to set this orthogonally to the acceleration
722 if (NOT ACCELERATION_QUIETLY)
723 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
726 elseif(${GMX_ACCELERATION} STREQUAL "SSE4.1")
728 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
729 if (NOT GNU_SSE4_CFLAG)
730 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
731 endif(NOT GNU_SSE4_CFLAG)
732 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
733 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
734 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
735 # intrinsics when SSE2 support is enabled, so we try that instead.
736 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
737 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
739 if (CMAKE_CXX_COMPILER_LOADED)
740 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
741 if (NOT GNU_SSE4_CXXFLAG)
742 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
743 endif(NOT GNU_SSE4_CXXFLAG)
744 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
745 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
746 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
747 # intrinsics when SSE2 support is enabled, so we try that instead.
748 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
749 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
752 # This must come after we have added the -msse4.1 flag on some platforms.
753 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
755 if(NOT HAVE_SMMINTRIN_H)
756 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
757 endif(NOT HAVE_SMMINTRIN_H)
759 # The user should not be able to set this orthogonally to the acceleration
760 set(GMX_X86_SSE4_1 1)
762 if (NOT ACCELERATION_QUIETLY)
763 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
766 elseif(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_ACCELERATION} STREQUAL "AVX_256")
768 # Set the AVX compiler flag for both these choices!
770 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
771 if (NOT GNU_AVX_CFLAG)
772 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
773 endif (NOT GNU_AVX_CFLAG)
774 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
775 message(WARNING "No C AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
776 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
778 if (CMAKE_CXX_COMPILER_LOADED)
779 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
780 if (NOT GNU_AVX_CXXFLAG)
781 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
782 endif (NOT GNU_AVX_CXXFLAG)
783 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
784 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
785 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
788 # Only test the header after we have tried to add the flag for AVX support
789 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
791 if(NOT HAVE_IMMINTRIN_H)
792 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
793 endif(NOT HAVE_IMMINTRIN_H)
795 # AMD says we should include x86intrin.h for FMA support, but MSVC seems to do fine without it, so don't require it.
796 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
798 # The user should not be able to set this orthogonally to the acceleration
799 set(GMX_X86_SSE4_1 1)
802 # But just enable one of the choices internally...
803 if(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA")
804 set(GMX_X86_AVX_128_FMA 1)
805 if (NOT ACCELERATION_QUIETLY)
806 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
809 # If we are not doing AVX_128, it must be AVX_256...
810 set(GMX_X86_AVX_256 1)
811 if (NOT ACCELERATION_QUIETLY)
812 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
816 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
818 # Fortran is temporarily disabled while we push in nbNxN kernels.
819 # We need to fake it a bit here to avoid jenkins build errors!
820 # add_definitions(-DGMX_FORTRAN)
822 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
823 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
824 if (NOT ACCELERATION_QUIETLY)
825 message(STATUS "Configuring for BlueGene")
828 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
829 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
830 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
831 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
832 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
833 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
834 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
835 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
836 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
837 # Access to /etc/passwd is not available on the back end of BlueGene,
838 # despite being detected by CMake. This can cause linker warnings
839 # about harmless things in src/gmxlib/string2.h.
841 # The automatic testing for endianness does not work for the BlueGene cross-compiler
842 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
843 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
844 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
846 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
847 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
848 else(${GMX_ACCELERATION} STREQUAL "NONE")
849 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
850 endif(${GMX_ACCELERATION} STREQUAL "NONE")
851 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
853 if(GMX_FORTRAN OR GMX_POWER6)
855 message(FATAL_ERROR "FORTRAN/POWER6 is incompatible with thread-MPI and only provides a speed-up on certain IBM compilers. Disable FORTRAN (or threads if you really want to use FORTRAN kernels).")
856 endif(GMX_THREAD_MPI)
857 enable_language(Fortran)
858 include(FortranCInterface)
859 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
860 if(extra_under_score)
862 endif(extra_under_score)
864 set(prefix "${prefix} ##")
867 set(suffix "## ${suffix}")
869 set(extrasuffix "${suffix}${extrasuffix}")
873 # Don't know if this is needed, but it can't hurt
874 set(extrasuffix "## ${extrasuffix}")
879 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
880 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
882 set(F77_FUNCDEF "${prefix} name ${suffix}")
883 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
885 else(GMX_FORTRAN OR GMX_POWER6)
886 set(F77_FUNCDEF "name ## _")
887 set(F77_FUNCDEF_ "name ## _")
888 endif(GMX_FORTRAN OR GMX_POWER6)
890 # Process QM/MM Settings
891 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
892 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
893 set(GMX_QMMM_GAUSSIAN 1)
894 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
895 set(GMX_QMMM_MOPAC 1)
896 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
897 set(GMX_QMMM_GAMESS 1)
898 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
900 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
902 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
903 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
904 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
906 # Process FFT library settings - if not OpenMM build
907 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
910 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
916 find_package(FFTW COMPONENTS ${FFTW})
917 string(TOUPPER "${FFTW}" FFTW)
918 set(PKG_FFT "${${FFTW}_PKG}")
919 include_directories(${${FFTW}_INCLUDE_DIRS})
920 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
921 if(NOT ${FFTW}_FOUND)
922 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)!")
923 endif(NOT ${FFTW}_FOUND)
927 if (NOT ${GMX_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
928 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
929 endif (NOT ${GMX_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
931 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
932 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
933 find_package(MKL REQUIRED)
934 include_directories(${MKL_INCLUDE_DIR})
935 set(FFT_LIBRARIES ${MKL_LIBRARIES})
936 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
941 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
942 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
943 # set(GMX_FFT_ACML 1)
944 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
945 MESSAGE(STATUS "Using internal FFT library - fftpack")
946 set(GMX_FFT_FFTPACK 1)
947 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
948 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
949 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
951 # enable threaded fftw3 if we've found it
952 if(FFTW3_THREADS OR FFTW3F_THREADS)
953 add_definitions(-DFFT5D_FFTW_THREADS)
956 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
957 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
958 # MKL has BLAS/LAPACK routines
959 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
960 if(GMX_EXTERNAL_BLAS)
962 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
964 set(BLAS_FIND_QUIETLY ON)
967 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
969 MESSAGE(STATUS "Using internal BLAS library")
970 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
973 endif(GMX_EXTERNAL_BLAS)
974 if(GMX_EXTERNAL_LAPACK)
976 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
977 else(GMX_LAPACK_USER)
978 set(LAPACK_FIND_QUIETLY ON)
981 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
983 MESSAGE(STATUS "Using internal LAPACK library")
984 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
986 endif(GMX_LAPACK_USER)
987 endif(GMX_EXTERNAL_LAPACK)
989 mark_as_advanced(GMX_EXTERNAL_LAPACK)
990 mark_as_advanced(GMX_EXTERNAL_BLAS)
992 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
995 if(CYGWIN OR NOT WIN32)
996 # Native Windows does not have, nor need dlopen
997 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
998 include(gmxTestdlopen)
999 gmx_test_dlopen(HAVE_DLOPEN)
1002 # so, should we use plug-ins?
1003 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1006 "Found the ability to use plug-ins when building shared libaries, "
1007 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1010 if(NOT GMX_VMD_PLUGIN_PATH)
1013 set(GMX_USE_PLUGINS ON)
1014 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1015 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1019 endif(GMX_LOAD_PLUGINS)
1020 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1022 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1023 if(NOT CMAKE_CROSSCOMPILING)
1024 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1026 message(STATUS "Building the man pages is not available when "
1027 "cross-compiling the developer version from git")
1030 #make sure source package contains all man pages
1031 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1032 message(FATAL_ERROR "Man pages are missing from source package.")
1035 mark_as_advanced(GMX_BUILD_MANPAGES)
1037 # Math and thread libraries must often come after all others when linking...
1039 list(APPEND GMX_EXTRA_LIBRARIES m)
1043 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1044 "Path to swindirect.h")
1045 include_directories(${COREWRAP_INCLUDE_DIR})
1048 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1049 # these are set after everything else
1050 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1051 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1053 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1054 "Flags used by the compiler during all build types" FORCE)
1055 if (CMAKE_CXX_COMPILER_LOADED)
1056 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1057 "Flags used by the compiler during all build types" FORCE)
1059 set(CMAKE_EXE_LINKER_FLAGS
1060 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1061 CACHE STRING "Linker flags for creating executables" FORCE)
1062 set(CMAKE_SHARED_LINKER_FLAGS
1063 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1064 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1065 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1068 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1069 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1070 unset(OpenMP_C_FLAGS CACHE)
1071 unset(OpenMP_CXX_FLAGS CACHE)
1072 unset(OpenMP_LINKER_FLAGS CACHE)
1073 unset(OpenMP_SHARED_LINKER_FLAGS)
1075 ######################################
1076 # Output compiler and CFLAGS used
1077 ######################################
1078 execute_process(COMMAND ${CMAKE_C_COMPILER} --version RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1079 #try executing just the compiler command if that failed...
1081 execute_process(COMMAND ${CMAKE_C_COMPILER} RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1083 string(LENGTH "${CC_VERSION}" len)
1085 string(REGEX MATCH "[^\n]+" CC_VERSION "${CC_VERSION}")
1088 set(BUILD_COMPILER "@CMAKE_C_COMPILER@ @CMAKE_C_COMPILER_ID@ @CC_VERSION@")
1089 set(BUILD_CFLAGS "@CMAKE_C_FLAGS@")
1090 if(CMAKE_BUILD_TYPE STREQUAL "Debug")
1091 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_DEBUG@")
1092 elseif(CMAKE_BUILD_TYPE STREQUAL "Release")
1093 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELEASE@")
1094 elseif(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")
1095 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_MINSIZEREL@")
1096 elseif(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo")
1097 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELWITHDEBINFO@")
1101 ########################################################################
1102 # Specify install locations and which subdirectories to process #
1103 ########################################################################
1104 if (GMX_USE_RELATIVE_INSTALL_PATH)
1105 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1106 mark_as_advanced(GMX_INSTALL_PREFIX)
1108 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1111 if ( NOT DEFINED GMXLIB )
1114 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1115 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1116 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1117 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1118 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1120 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1122 ##################################################################
1123 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1124 ##################################################################
1125 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1126 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1127 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1128 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1129 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1132 #COPYING file: Only necessary for binary distributions.
1133 #Simpler to always install.
1134 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1136 add_subdirectory(share)
1137 add_subdirectory(include)
1138 add_subdirectory(src)
1139 add_subdirectory(scripts)
1141 #######################
1143 #######################
1145 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1146 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1148 ###########################
1149 ADD_CUSTOM_TARGET(uninstall
1150 "${CMAKE_COMMAND}" -P
1151 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1152 ###########################
1155 ########################################################################
1157 ########################################################################
1160 mark_as_advanced(BUILD_TESTING)
1163 add_subdirectory(tests)