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")
40 # Cmake modules/macros are in a subdirectory to keep this file cleaner
41 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
43 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
44 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
47 if(NOT CMAKE_BUILD_TYPE)
48 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
49 endif(NOT CMAKE_BUILD_TYPE)
53 set(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.")
54 mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH)
56 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
57 set(CPACK_PACKAGE_VENDOR "gromacs.org")
58 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
59 if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
60 set(CPACK_SET_DESTDIR "ON")
62 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
63 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
64 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt")
65 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
66 set(CPACK_SOURCE_IGNORE_FILES ".isreposource;.git;.gitignore")
67 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
68 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
70 #must come after all cpack settings!
73 ########################################################################
74 # Check and warn if cache generated on a different host is being reused
75 ########################################################################
77 execute_process(COMMAND hostname
78 OUTPUT_VARIABLE TMP_HOSTNAME
79 OUTPUT_STRIP_TRAILING_WHITESPACE)
80 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
82 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
83 is being reused! This could lead to inconsitencies; therefore, it is
84 recommended to regenerate the cache!")
86 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
87 "Hostname of the machine where the cache was generated.")
90 ########################################################################
91 # Fix stupid flags on Windows
92 ########################################################################
93 SET(SHARED_LIBS_DEFAULT ON)
94 IF( WIN32 AND NOT CYGWIN)
95 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
96 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
97 SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows
99 IF (GMX_PREFER_STATIC_LIBS)
100 #Only setting Debug and Release flags. Others configurations current not used.
101 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
102 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
103 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
104 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
105 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
106 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
107 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
108 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
111 #Workaround for cmake bug 13174. Replace deprecated options.
112 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
113 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
114 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
116 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
117 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
118 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
119 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
121 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
122 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
127 ########################################################################
128 # User input options #
129 ########################################################################
130 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
131 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
132 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
133 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
134 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
135 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
136 mark_as_advanced(GMX_POWERPC_INVSQRT)
137 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
138 mark_as_advanced(GMX_FAHCORE)
139 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
141 include(gmxDetectAcceleration)
142 if(NOT DEFINED GMX_ACCELERATION)
143 if(CMAKE_CROSSCOMPILING)
144 set(GMX_SUGGESTED_ACCELERATION "None")
145 else(CMAKE_CROSSCOMPILING)
146 gmx_detect_acceleration(GMX_SUGGESTED_ACCELERATION)
147 endif(CMAKE_CROSSCOMPILING)
148 endif(NOT DEFINED GMX_ACCELERATION)
150 set(GMX_ACCELERATION "@GMX_SUGGESTED_ACCELERATION@"
151 CACHE STRING "Accelerated kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
153 set(GMX_FFT_LIBRARY "fftw3"
154 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
155 option(GMX_DISABLE_FFTW_MEASURE
156 "Do not optimize FFTW setups (not needed with SSE)" OFF)
157 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
158 set(GMX_QMMM_PROGRAM "none"
159 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
160 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
161 mark_as_advanced(GMX_BROKEN_CALLOC)
162 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
163 mark_as_advanced(GMX_MPI_IN_PLACE)
164 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
165 mark_as_advanced(GMX_LOAD_PLUGINS)
167 option(GMX_GPU "Enable GPU acceleration" ON)
168 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
170 option(USE_VERSION_H "Generate development version string/information" ON)
171 mark_as_advanced(USE_VERSION_H)
173 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)
175 if(UNIX AND NOT APPLE)
176 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)
177 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
180 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
181 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
183 ######################################################################
185 # these need ot be done early (before further tests).
186 #####################################################################
188 # cmake/Check{C,CXX}CompilerFlag.cmake are lifted from CMake git next
189 # branch (proposed for v2.8.9) to be able to detect invalid options
190 # with the Intel Compilers.
191 # Remove these files from the source tree when a CMake version that
192 # includes the features in question becomes required.
193 include(CheckCCompilerFlag)
194 include(CheckCXXCompilerFlag)
196 # OpenMP check must come before other CFLAGS!
200 #- only set linker flag, if user didn't set them manual
201 #- cmake on windows doesn't support linker flags passed to target_link_libraries
202 # (cmake treats /openmp as \openmp library file) and no openmp linker flags are needed
203 if(NOT (WIN32 AND NOT CYGWIN))
204 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
205 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
206 set(OpenMP_SHARED_LINKER_FLAGS "")
208 if(NOT DEFINED OpenMP_LINKER_FLAGS)
209 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
211 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
212 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
218 "Compiler not supporting OpenMP. This might hurt your performance a lot, "
219 "in particular with GPUs. Try using a different compiler (Intel is good on x86) "
220 "if you can - for now we are proceeding by turning off OpenMP.")
221 set(GMX_OPENMP OFF CACHE STRING "Compiler does not support OpenMP." FORCE)
229 include(gmxGetCompilerVersion)
230 get_compiler_version()
232 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
233 # Detect here whether applying a workaround is needed and will apply it later
234 # on the affected files.
235 include(gmxGCC44O3BugWorkaround)
236 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
238 ########################################################################
239 # Set up binary and library suffixing
240 ########################################################################
241 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
242 set(GMX_LIBS_SUFFIX ""
243 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
244 if (GMX_DEFAULT_SUFFIX)
245 set(GMX_BINARY_SUFFIX "")
246 set(GMX_LIBS_SUFFIX "")
248 set(GMX_BINARY_SUFFIX "_mpi")
249 set(GMX_LIBS_SUFFIX "_mpi")
252 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
253 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
256 set (GMX_BINARY_SUFFIX "-openmm")
257 set (GMX_LIBS_SUFFIX "_openmm")
259 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
260 if (NOT SUFFIX_QUIETLY)
261 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
262 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
263 endif (NOT SUFFIX_QUIETLY)
264 else(GMX_DEFAULT_SUFFIX)
265 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
266 if (NOT SUFFIX_QUIETLY)
267 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
268 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
269 endif (NOT SUFFIX_QUIETLY)
270 endif(GMX_DEFAULT_SUFFIX)
271 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
275 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
277 if(GMX_SOFTWARE_INVSQRT)
278 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
279 endif(GMX_SOFTWARE_INVSQRT)
280 if(GMX_POWERPC_INVSQRT)
281 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
282 endif(GMX_POWERPC_INVSQRT)
284 ########################################################################
285 #Process MPI settings
286 ########################################################################
287 include(gmxManageMPI)
289 #######################################################################
290 # Check for options incompatible with OpenMM build #
291 #######################################################################
293 # we'll use the built-in fft to avoid unnecessary dependencies
294 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
295 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
296 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
297 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
298 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
301 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
304 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
305 set(GMX_THREAD_MPI OFF CACHE BOOL
306 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
307 endif(GMX_THREAD_MPI)
309 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
310 set(GMX_OPENMP OFF CACHE BOOL
311 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
313 if(GMX_SOFTWARE_INVSQRT)
314 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
315 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
316 endif(GMX_SOFTWARE_INVSQRT)
317 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
318 if(NOT GMX_ACCELERATION STREQUAL "NONE")
319 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
320 set(GMX_ACCELERATION "none" CACHE STRING
321 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
324 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
327 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
329 # mark as advanced the unused variables
330 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
331 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
333 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
334 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
338 ########################################################################
339 # Basic system tests (standard libraries, headers, functions, types) #
340 ########################################################################
341 include(CheckIncludeFiles)
342 check_include_files(string.h HAVE_STRING_H)
343 check_include_files(math.h HAVE_MATH_H)
344 check_include_files(limits.h HAVE_LIMITS_H)
345 check_include_files(memory.h HAVE_MEMORY_H)
346 check_include_files(unistd.h HAVE_UNISTD_H)
347 check_include_files(direct.h HAVE_DIRECT_H)
348 check_include_files(pwd.h HAVE_PWD_H)
349 check_include_files(stdint.h HAVE_STDINT_H)
350 check_include_files(stdlib.h HAVE_STDLIB_H)
351 check_include_files(pthread.h HAVE_PTHREAD_H)
352 check_include_files(dirent.h HAVE_DIRENT_H)
353 check_include_files(inttypes.h HAVE_INTTYPES_H)
354 check_include_files(regex.h HAVE_REGEX_H)
355 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
356 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
357 check_include_files(sys/time.h HAVE_SYS_TIME_H)
358 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
359 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
360 check_include_files(io.h HAVE_IO_H)
361 check_include_files(sched.h HAVE_SCHED_H)
363 include(CheckFunctionExists)
364 check_function_exists(strcasecmp HAVE_STRCASECMP)
365 check_function_exists(strdup HAVE_STRDUP)
366 check_function_exists(vprintf HAVE_VPRINTF)
367 check_function_exists(memcmp HAVE_MEMCMP)
368 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
369 check_function_exists(memalign HAVE_MEMALIGN)
370 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
371 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
372 check_function_exists(isnan HAVE_ISNAN)
373 check_function_exists(_isnan HAVE__ISNAN)
374 check_function_exists(fsync HAVE_FSYNC)
375 check_function_exists(_fileno HAVE__FILENO)
376 check_function_exists(fileno HAVE_FILENO)
377 check_function_exists(_commit HAVE__COMMIT)
378 check_function_exists(lstat HAVE_LSTAT)
379 check_function_exists(sigaction HAVE_SIGACTION)
380 check_function_exists(sysconf HAVE_SYSCONF)
381 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
383 include(CheckLibraryExists)
384 check_library_exists(m sqrt "" HAVE_LIBM)
385 check_library_exists(m cbrt "" HAVE_CBRT)
388 include(CheckTypeSize)
390 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
391 check_type_size("int" SIZEOF_INT)
392 check_type_size("long int" SIZEOF_LONG_INT)
393 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
394 check_type_size("off_t" SIZEOF_OFF_T)
395 check_type_size("void *" SIZEOF_VOIDP)
397 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
399 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
400 set(GMX_64_BIT FALSE)
401 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
403 # Check for some basic types that we *need*, so set these to int if they are not present
404 check_type_size(uid_t uid_t)
411 check_type_size(gid_t gid_t)
418 check_type_size(size_t size_t)
425 check_type_size(off_t off_t)
432 include(TestBigEndian)
433 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
438 ########################################################################
439 # Find external packages #
440 ########################################################################
441 if(UNIX AND NOT APPLE)
442 if(GMX_PREFER_STATIC_LIBS)
443 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
444 if(SHARED_LIBS_DEFAULT)
445 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
446 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
447 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
448 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
449 set(SHARED_LIBS_DEFAULT OFF)
454 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
456 option(GMX_XML "Use libxml2 to parse xml files" ON)
458 find_package(LibXml2)
461 include_directories(${LIBXML2_INCLUDE_DIR})
462 set(PKG_XML libxml-2.0)
463 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
468 option(GMX_GSL "Add support for gsl" OFF)
473 include_directories(${GSL_INCLUDE_DIR})
479 option(GMX_X11 "Use X window system" OFF)
482 # X11 includes/libraries are only set in the ngmx subdirectory!
489 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
491 set(THREAD_MPI_LIB thread_mpi)
493 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
494 endif(GMX_THREAD_MPI)
497 set(CUDA_BUILD_EMULATION OFF)
498 find_package(CUDA 3.1 REQUIRED)
499 add_definitions(-DGMX_OPENMM)
500 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
501 set(CUDA_VERBOSE_BUILD ON)
509 message(WARNING "GPU acceleration is not available in double precision, disabled!")
510 set(GMX_GPU OFF CACHE BOOL "Enable GPU acceleration" FORCE)
513 # We support CUDA >=v3.2 on *nix, but <= v4.1 doesn't work with MSVC
515 find_package(CUDA 4.1)
517 find_package(CUDA 3.2)
520 if (NOT EXISTS ${CUDA_TOOLKIT_ROOT_DIR})
521 message(FATAL_ERROR "
522 mdrun supports native GPU acceleration on NVIDIA hardware with compute
523 capability >=2.0. This requires the NVIDIA CUDA library, which was not
524 found; the location can be hinted by setting CUDA_TOOLKIT_ROOT_DIR.
526 CPU or GPU acceleration can be selected at runtime, but if you are
527 sure you can not make use of GPU acceleration, disable it by setting
528 the CMake variable GMX_GPU=OFF.")
533 In order to use GPU acceleration efficiently, mdrun requires OpenMP multithreding.
534 Without OpenMP only a single CPU core per GPU can be used which is suboptimal.
535 Note that with MPI multiple processes can be forced to use a single GPU, but this
536 typically inefficient.")
539 include(gmxManageNvccConfig)
541 # Check whether we can use atomic operations needed for polling wait for GPU
542 # (to avoid the cudaStreamSynchronize + ECC bug).
543 # With thread-MPI testing atomics has already been carried out, but without
544 # thread-MPI we need to invoke the atomics test independently.
545 if (NOT GMX_THREAD_MPI)
546 set(TEST_TMPI_ATOMICS_ONLY ON CACHE INTERNAL
547 "Test only the atomic operations of thread-MPI.")
551 # we need this linker flag in case if we have ld >= 2.22 (typically with gcc 4.5+),
552 # but it's too cumbersome to check the ld version and the flag should not hurt
553 if(CMAKE_COMPILER_IS_GNUCC)
554 set(GROMACS_LINKER_FLAGS "-Wl,--add-needed ${GROMACS_LINKER_FLAGS}")
557 # annoyingly enough, FindCUDA leaves a few variables behind as non-advanced
558 mark_as_advanced(CUDA_BUILD_CUBIN CUDA_BUILD_EMULATION CUDA_SDK_ROOT_DIR CUDA_VERBOSE_BUILD)
562 find_library(ACCELERATE_FRAMEWORK Accelerate)
563 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
570 if(WIN32 AND NOT CYGWIN)
571 set(GMX_NATIVE_WINDOWS 1)
574 # only bother with finding git and using version.h if the source is a git repo
575 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
577 # We need at least git v1.5.3 be able to parse git's date output. If not
578 # found or the version is too small, we can't generate version information.
581 # Find out the git version
582 if(GIT_FOUND AND NOT GIT_VERSION)
583 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
584 OUTPUT_VARIABLE _exec_out
585 OUTPUT_STRIP_TRAILING_WHITESPACE)
586 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
587 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
588 mark_as_advanced(GIT_VERSION)
591 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
592 message("No compatible git version found, won't be able to generate proper development version information.")
593 set(USE_VERSION_H OFF)
597 set(USE_VERSION_H OFF)
600 ########################################################################
601 # Generate development version info for cache
602 ########################################################################
603 # set(GEN_VERSION_INFO_INTERNAL "ON")
604 # include(gmxGenerateVersionString)
606 ########################################################################
607 # Our own GROMACS tests
608 ########################################################################
610 add_definitions( -DHAVE_CONFIG_H )
611 include_directories(${CMAKE_BINARY_DIR}/src)
612 include_directories(${CMAKE_BINARY_DIR}/include)
613 include_directories(${CMAKE_SOURCE_DIR}/include)
615 include(gmxTestInlineASM)
616 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
618 include(gmxSetBuildInformation)
619 gmx_set_build_information()
620 if(BUILD_CPU_FEATURES MATCHES "rdtscp")
621 # The timestep counter headers do not include config.h
622 add_definitions(-DHAVE_RDTSCP)
623 endif(BUILD_CPU_FEATURES MATCHES "rdtscp")
625 include(gmxTestFloatFormat)
626 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
627 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
628 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
630 include(gmxTestLargeFiles)
631 gmx_test_large_files(GMX_LARGEFILES)
632 check_function_exists(fseeko HAVE_FSEEKO)
634 include(gmxTestSignal)
635 gmx_test_sigusr1(HAVE_SIGUSR1)
637 include(gmxTestInline)
638 gmx_test_inline(INLINE_KEYWORD)
640 include(gmxTestRestrict)
641 gmx_test_inline(RESTRICT_KEYWORD)
643 include(gmxTestPipes)
644 gmx_test_pipes(HAVE_PIPES)
646 include(gmxTestIsfinite)
647 gmx_test_isfinite(HAVE_ISFINITE)
648 gmx_test__isfinite(HAVE__ISFINITE)
649 gmx_test__finite(HAVE__FINITE)
652 gmx_test_xdr(GMX_SYSTEM_XDR)
653 if(NOT GMX_SYSTEM_XDR)
654 set(GMX_INTERNAL_XDR 1)
655 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
656 endif(NOT GMX_SYSTEM_XDR)
658 # Process nonbonded accelerated kernels settings
659 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
660 if(${GMX_ACCELERATION} STREQUAL "NONE")
662 elseif(${GMX_ACCELERATION} STREQUAL "SSE2")
664 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
665 if(NOT GNU_SSE2_CFLAG)
666 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
667 endif(NOT GNU_SSE2_CFLAG)
669 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
670 if(NOT GNU_SSE2_CXXFLAG)
671 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
672 endif(NOT GNU_SSE2_CXXFLAG)
674 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
676 # Only test the include after we have tried to add the correct flag for SSE2 support
677 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
679 if(NOT HAVE_EMMINTRIN_H)
680 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
681 endif(NOT HAVE_EMMINTRIN_H)
683 # The user should not be able to set this orthogonally to the acceleration
685 if (NOT ACCELERATION_QUIETLY)
686 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
689 elseif(${GMX_ACCELERATION} STREQUAL "SSE4.1")
691 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
692 if (NOT GNU_SSE4_CFLAG)
693 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
694 endif(NOT GNU_SSE4_CFLAG)
695 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
696 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
697 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
698 # intrinsics when SSE2 support is enabled, so we try that instead.
699 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
700 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
702 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
703 if (NOT GNU_SSE4_CXXFLAG)
704 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
705 endif(NOT GNU_SSE4_CXXFLAG)
706 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
707 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
708 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
709 # intrinsics when SSE2 support is enabled, so we try that instead.
710 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
711 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
713 # This must come after we have added the -msse4.1 flag on some platforms.
714 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
716 if(NOT HAVE_SMMINTRIN_H)
717 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
718 endif(NOT HAVE_SMMINTRIN_H)
720 # The user should not be able to set this orthogonally to the acceleration
721 set(GMX_X86_SSE4_1 1)
723 if (NOT ACCELERATION_QUIETLY)
724 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
727 elseif(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_ACCELERATION} STREQUAL "AVX_256")
729 # Set the AVX compiler flag for both these choices!
731 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
732 if (NOT GNU_AVX_CFLAG)
733 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
734 endif (NOT GNU_AVX_CFLAG)
735 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
736 message(WARNING "No C AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
737 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
739 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
740 if (NOT GNU_AVX_CXXFLAG)
741 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
742 endif (NOT GNU_AVX_CXXFLAG)
743 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
744 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
745 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
747 # Only test the header after we have tried to add the flag for AVX support
748 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
750 if(NOT HAVE_IMMINTRIN_H)
751 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
752 endif(NOT HAVE_IMMINTRIN_H)
754 # AMD says we should include x86intrin.h for FMA support, but MSVC seems to do fine without it, so don't require it.
755 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
757 # The user should not be able to set this orthogonally to the acceleration
758 set(GMX_X86_SSE4_1 1)
761 # But just enable one of the choices internally...
762 if(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA")
763 set(GMX_X86_AVX_128_FMA 1)
764 if (NOT ACCELERATION_QUIETLY)
765 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
768 # If we are not doing AVX_128, it must be AVX_256...
769 set(GMX_X86_AVX_256 1)
770 if (NOT ACCELERATION_QUIETLY)
771 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
775 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
777 # Fortran is temporarily disabled while we push in nbNxN kernels.
778 # We need to fake it a bit here to avoid jenkins build errors!
779 # add_definitions(-DGMX_FORTRAN)
781 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
782 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
783 if (NOT ACCELERATION_QUIETLY)
784 message(STATUS "Configuring for BlueGene")
787 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
788 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
789 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
790 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
791 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
792 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
793 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
794 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
795 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
796 # Access to /etc/passwd is not available on the back end of BlueGene,
797 # despite being detected by CMake. This can cause linker warnings
798 # about harmless things in src/gmxlib/string2.h.
800 # The automatic testing for endianness does not work for the BlueGene cross-compiler
801 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
802 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
803 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
805 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
806 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
807 else(${GMX_ACCELERATION} STREQUAL "NONE")
808 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
809 endif(${GMX_ACCELERATION} STREQUAL "NONE")
810 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
812 if(GMX_FORTRAN OR GMX_POWER6)
814 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).")
815 endif(GMX_THREAD_MPI)
816 enable_language(Fortran)
817 include(FortranCInterface)
818 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
819 if(extra_under_score)
821 endif(extra_under_score)
823 set(prefix "${prefix} ##")
826 set(suffix "## ${suffix}")
828 set(extrasuffix "${suffix}${extrasuffix}")
832 # Don't know if this is needed, but it can't hurt
833 set(extrasuffix "## ${extrasuffix}")
838 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
839 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
841 set(F77_FUNCDEF "${prefix} name ${suffix}")
842 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
844 else(GMX_FORTRAN OR GMX_POWER6)
845 set(F77_FUNCDEF "name ## _")
846 set(F77_FUNCDEF_ "name ## _")
847 endif(GMX_FORTRAN OR GMX_POWER6)
849 # Process QM/MM Settings
850 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
851 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
852 set(GMX_QMMM_GAUSSIAN 1)
853 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
854 set(GMX_QMMM_MOPAC 1)
855 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
856 set(GMX_QMMM_GAMESS 1)
857 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
859 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
861 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
862 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
863 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
865 # Process FFT library settings - if not OpenMM build
866 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
869 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
871 find_package(FFTW 3 COMPONENTS fftw)
873 find_package(FFTW 3 COMPONENTS fftwf)
876 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)!")
877 endif(NOT FFTW_FOUND)
878 include_directories(${FFTW_INCLUDE_DIRS})
879 set(FFT_LIBRARIES ${FFTW_LIBRARIES})
880 set(PKG_FFT "${FFTW_PKG}")
884 if (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
885 message(WARNING "The fftw library found is compiled without SSE support, which makes it slow. Consider recompiling it or contact your admin")
886 endif (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
888 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
889 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
890 find_package(MKL REQUIRED)
891 include_directories(${MKL_INCLUDE_DIR})
892 set(FFT_LIBRARIES ${MKL_LIBRARIES})
893 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
898 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
899 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
900 # set(GMX_FFT_ACML 1)
901 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
902 MESSAGE(STATUS "Using internal FFT library - fftpack")
903 set(GMX_FFT_FFTPACK 1)
904 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
905 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
906 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
908 # enable threaded fftw3 if we've found it
909 if(FFTW3_THREADS OR FFTW3F_THREADS)
910 add_definitions(-DFFT5D_FFTW_THREADS)
913 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
914 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
915 # MKL has BLAS/LAPACK routines
916 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
917 if(GMX_EXTERNAL_BLAS)
919 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
921 set(BLAS_FIND_QUIETLY ON)
924 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
926 MESSAGE(STATUS "Using internal BLAS library")
927 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
930 endif(GMX_EXTERNAL_BLAS)
931 if(GMX_EXTERNAL_LAPACK)
933 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
934 else(GMX_LAPACK_USER)
935 set(LAPACK_FIND_QUIETLY ON)
938 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
940 MESSAGE(STATUS "Using internal LAPACK library")
941 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
943 endif(GMX_LAPACK_USER)
944 endif(GMX_EXTERNAL_LAPACK)
946 mark_as_advanced(GMX_EXTERNAL_LAPACK)
947 mark_as_advanced(GMX_EXTERNAL_BLAS)
949 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
952 if(CYGWIN OR NOT WIN32)
953 # Native Windows does not have, nor need dlopen
954 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
955 include(gmxTestdlopen)
956 gmx_test_dlopen(HAVE_DLOPEN)
959 # so, should we use plug-ins?
960 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
963 "Found the ability to use plug-ins when building shared libaries, "
964 "so will compile to use plug-ins (e.g. to read VMD-supported file "
967 if(NOT GMX_VMD_PLUGIN_PATH)
970 set(GMX_USE_PLUGINS ON)
971 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
972 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
976 endif(GMX_LOAD_PLUGINS)
977 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
979 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
980 if(NOT CMAKE_CROSSCOMPILING)
981 option(GMX_BUILD_MANPAGES "Build man pages" ON)
983 message(STATUS "Building the man pages is not available when "
984 "cross-compiling the developer version from git")
987 #make sure source package contains all man pages
988 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
989 message(FATAL_ERROR "Man pages are missing from source package.")
992 mark_as_advanced(GMX_BUILD_MANPAGES)
994 # Math and thread libraries must often come after all others when linking...
996 list(APPEND GMX_EXTRA_LIBRARIES m)
1000 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1001 "Path to swindirect.h")
1002 include_directories(${COREWRAP_INCLUDE_DIR})
1005 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1006 # these are set after everything else
1007 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1008 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1010 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1011 "Flags used by the compiler during all build types" FORCE)
1012 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1013 "Flags used by the compiler during all build types" FORCE)
1014 set(CMAKE_EXE_LINKER_FLAGS
1015 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1016 CACHE STRING "Linker flags for creating executables" FORCE)
1017 set(CMAKE_SHARED_LINKER_FLAGS
1018 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1019 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1020 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1022 ######################################
1023 # Output compiler and CFLAGS used
1024 ######################################
1025 execute_process(COMMAND ${CMAKE_C_COMPILER} --version RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1026 #try executing just the compiler command if that failed...
1028 execute_process(COMMAND ${CMAKE_C_COMPILER} RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1030 string(LENGTH "${CC_VERSION}" len)
1032 string(REGEX MATCH "[^\n]*" CC_VERSION "${CC_VERSION}")
1035 set(BUILD_COMPILER "@CMAKE_C_COMPILER@ @CMAKE_C_COMPILER_ID@ @CC_VERSION@")
1036 set(BUILD_CFLAGS "@CMAKE_C_FLAGS@")
1037 if(CMAKE_BUILD_TYPE STREQUAL "Debug")
1038 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_DEBUG@")
1039 elseif(CMAKE_BUILD_TYPE STREQUAL "Release")
1040 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELEASE@")
1041 elseif(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")
1042 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_MINSIZEREL@")
1043 elseif(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo")
1044 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELWITHDEBINFO@")
1048 ########################################################################
1049 # Specify install locations and which subdirectories to process #
1050 ########################################################################
1051 if (GMX_USE_RELATIVE_INSTALL_PATH)
1052 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1053 mark_as_advanced(GMX_INSTALL_PREFIX)
1055 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1058 if ( NOT DEFINED GMXLIB )
1061 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1062 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1063 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1064 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1065 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1067 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1069 ##################################################################
1070 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1071 ##################################################################
1072 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1073 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1074 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1075 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1076 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1079 add_subdirectory(share)
1080 add_subdirectory(include)
1081 add_subdirectory(src)
1082 add_subdirectory(scripts)
1084 #######################
1086 #######################
1088 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1089 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1091 ###########################
1092 ADD_CUSTOM_TARGET(uninstall
1093 "${CMAKE_COMMAND}" -P
1094 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1095 ###########################
1098 ########################################################################
1100 ########################################################################
1103 mark_as_advanced(BUILD_TESTING)
1106 add_subdirectory(tests)