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)
116 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
118 ########################################################################
119 # Fix stupid flags on Windows
120 ########################################################################
121 SET(SHARED_LIBS_DEFAULT ON)
122 IF( WIN32 AND NOT CYGWIN)
123 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
124 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
125 SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows
127 IF (GMX_PREFER_STATIC_LIBS)
128 #Only setting Debug and Release flags. Others configurations current not used.
129 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
130 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
131 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
132 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
133 if(CMAKE_CXX_COMPILER_LOADED)
134 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
135 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
136 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
137 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
141 #Workaround for cmake bug 13174. Replace deprecated options.
142 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
143 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
144 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
146 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" AND CMAKE_CXX_COMPILER_LOADED)
147 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
148 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
149 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
151 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
152 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
157 ########################################################################
158 # User input options #
159 ########################################################################
160 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
161 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
162 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
163 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
164 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
165 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
166 mark_as_advanced(GMX_POWERPC_INVSQRT)
167 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
168 mark_as_advanced(GMX_FAHCORE)
170 include(gmxDetectAcceleration)
171 if(NOT DEFINED GMX_CPU_ACCELERATION)
172 if(CMAKE_CROSSCOMPILING)
173 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
174 else(CMAKE_CROSSCOMPILING)
175 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
176 endif(CMAKE_CROSSCOMPILING)
177 endif(NOT DEFINED GMX_CPU_ACCELERATION)
179 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
180 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
182 set(GMX_FFT_LIBRARY "fftw3"
183 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
184 option(GMX_DISABLE_FFTW_MEASURE
185 "Do not optimize FFTW setups (not needed with SSE)" OFF)
186 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
187 set(GMX_QMMM_PROGRAM "none"
188 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
189 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
190 mark_as_advanced(GMX_BROKEN_CALLOC)
191 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
192 mark_as_advanced(GMX_MPI_IN_PLACE)
193 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
194 mark_as_advanced(GMX_LOAD_PLUGINS)
196 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
198 option(USE_VERSION_H "Generate development version string/information" ON)
199 mark_as_advanced(USE_VERSION_H)
201 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)
204 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static archives (not available on non-*nix platforms and it will only work if static versions of external dependencies are available and found)!" OFF)
205 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
208 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
209 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
211 ######################################################################
213 # These need to be done early (before further tests).
214 #####################################################################
216 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
217 # are used with permission from CMake v2.8.9 so that GROMACS can detect
218 # invalid options with the Intel Compilers.
219 # These files should be removed from the source tree when a CMake version that
220 # includes the features in question becomes required for building GROMACS.
221 include(CheckCCompilerFlag)
222 if(CMAKE_CXX_COMPILER_LOADED)
223 include(CheckCXXCompilerFlag)
226 # OpenMP check must come before other CFLAGS!
230 #- only set linker flag, if user didn't set them manual
231 #- cmake on windows doesn't support linker flags passed to target_link_libraries
232 # (cmake treats /openmp as \openmp library file) and no openmp linker flags are needed
233 if(NOT (WIN32 AND NOT CYGWIN))
234 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
235 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
236 set(OpenMP_SHARED_LINKER_FLAGS "")
238 if(NOT DEFINED OpenMP_LINKER_FLAGS)
239 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
241 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
242 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
248 "Compiler not supporting OpenMP. This might hurt your performance a lot, "
249 "in particular with GPUs. Try using a different compiler (Intel is good on x86) "
250 "if you can - for now we are proceeding by turning off OpenMP.")
251 set(GMX_OPENMP OFF CACHE STRING "Compiler does not support OpenMP." FORCE)
259 include(gmxGetCompilerVersion)
260 get_compiler_version()
262 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
263 # Detect here whether applying a workaround is needed and will apply it later
264 # on the affected files.
265 include(gmxGCC44O3BugWorkaround)
266 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
268 ########################################################################
269 # Set up binary and library suffixing
270 ########################################################################
271 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
272 set(GMX_LIBS_SUFFIX ""
273 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
274 if (GMX_DEFAULT_SUFFIX)
275 set(GMX_BINARY_SUFFIX "")
276 set(GMX_LIBS_SUFFIX "")
278 set(GMX_BINARY_SUFFIX "_mpi")
279 set(GMX_LIBS_SUFFIX "_mpi")
282 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
283 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
286 set (GMX_BINARY_SUFFIX "-openmm")
287 set (GMX_LIBS_SUFFIX "_openmm")
289 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
290 if (NOT SUFFIX_QUIETLY)
291 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
292 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
293 endif (NOT SUFFIX_QUIETLY)
294 else(GMX_DEFAULT_SUFFIX)
295 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
296 if (NOT SUFFIX_QUIETLY)
297 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
298 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
299 endif (NOT SUFFIX_QUIETLY)
300 endif(GMX_DEFAULT_SUFFIX)
301 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
305 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
307 if(GMX_SOFTWARE_INVSQRT)
308 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
309 endif(GMX_SOFTWARE_INVSQRT)
310 if(GMX_POWERPC_INVSQRT)
311 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
312 endif(GMX_POWERPC_INVSQRT)
314 ########################################################################
315 #Process MPI settings
316 ########################################################################
317 include(gmxManageMPI)
319 #######################################################################
320 # Check for options incompatible with OpenMM build #
321 #######################################################################
323 # we'll use the built-in fft to avoid unnecessary dependencies
324 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
325 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
326 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
327 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
328 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
331 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
334 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
335 set(GMX_THREAD_MPI OFF CACHE BOOL
336 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
337 endif(GMX_THREAD_MPI)
339 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
340 set(GMX_OPENMP OFF CACHE BOOL
341 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
343 if(GMX_SOFTWARE_INVSQRT)
344 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
345 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
346 endif(GMX_SOFTWARE_INVSQRT)
347 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
348 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
349 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
350 set(GMX_CPU_ACCELERATION "None" CACHE STRING
351 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
354 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
357 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
359 # mark as advanced the unused variables
360 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
361 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
363 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
364 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
368 ########################################################################
369 # Basic system tests (standard libraries, headers, functions, types) #
370 ########################################################################
371 include(CheckIncludeFiles)
372 check_include_files(string.h HAVE_STRING_H)
373 check_include_files(math.h HAVE_MATH_H)
374 check_include_files(limits.h HAVE_LIMITS_H)
375 check_include_files(memory.h HAVE_MEMORY_H)
376 check_include_files(unistd.h HAVE_UNISTD_H)
377 check_include_files(direct.h HAVE_DIRECT_H)
378 check_include_files(pwd.h HAVE_PWD_H)
379 check_include_files(stdint.h HAVE_STDINT_H)
380 check_include_files(stdlib.h HAVE_STDLIB_H)
381 check_include_files(pthread.h HAVE_PTHREAD_H)
382 check_include_files(dirent.h HAVE_DIRENT_H)
383 check_include_files(inttypes.h HAVE_INTTYPES_H)
384 check_include_files(regex.h HAVE_REGEX_H)
385 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
386 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
387 check_include_files(sys/time.h HAVE_SYS_TIME_H)
388 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
389 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
390 check_include_files(io.h HAVE_IO_H)
391 check_include_files(sched.h HAVE_SCHED_H)
393 include(CheckFunctionExists)
394 check_function_exists(strcasecmp HAVE_STRCASECMP)
395 check_function_exists(strdup HAVE_STRDUP)
396 check_function_exists(vprintf HAVE_VPRINTF)
397 check_function_exists(memcmp HAVE_MEMCMP)
398 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
399 check_function_exists(memalign HAVE_MEMALIGN)
400 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
401 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
402 check_function_exists(isnan HAVE_ISNAN)
403 check_function_exists(_isnan HAVE__ISNAN)
404 check_function_exists(fsync HAVE_FSYNC)
405 check_function_exists(_fileno HAVE__FILENO)
406 check_function_exists(fileno HAVE_FILENO)
407 check_function_exists(_commit HAVE__COMMIT)
408 check_function_exists(lstat HAVE_LSTAT)
409 check_function_exists(sigaction HAVE_SIGACTION)
410 check_function_exists(sysconf HAVE_SYSCONF)
411 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
412 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
413 check_function_exists(rsqrt HAVE_RSQRT)
414 check_function_exists(rsqrtf HAVE_RSQRTF)
415 check_function_exists(sqrtf HAVE_SQRTF)
417 include(CheckLibraryExists)
418 check_library_exists(m sqrt "" HAVE_LIBM)
419 check_library_exists(m cbrt "" HAVE_CBRT)
422 include(CheckTypeSize)
424 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
425 check_type_size("int" SIZEOF_INT)
426 check_type_size("long int" SIZEOF_LONG_INT)
427 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
428 check_type_size("off_t" SIZEOF_OFF_T)
429 check_type_size("void *" SIZEOF_VOIDP)
431 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
433 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
434 set(GMX_64_BIT FALSE)
435 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
437 # Check for some basic types that we *need*, so set these to int if they are not present
438 check_type_size(uid_t uid_t)
445 check_type_size(gid_t gid_t)
452 check_type_size(size_t size_t)
459 check_type_size(off_t off_t)
466 include(TestBigEndian)
467 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
472 ########################################################################
473 # Find external packages #
474 ########################################################################
476 if(GMX_PREFER_STATIC_LIBS)
477 # On Linux .a is the static library suffix, on Mac OS X .lib can also
478 # be used, so we'll add both to the preference list.
479 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
480 if(SHARED_LIBS_DEFAULT)
481 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
482 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
483 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
484 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
485 set(SHARED_LIBS_DEFAULT OFF)
490 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
492 option(GMX_GSL "Add support for gsl" OFF)
497 include_directories(${GSL_INCLUDE_DIR})
503 option(GMX_X11 "Use X window system" OFF)
506 # X11 includes/libraries are only set in the ngmx subdirectory!
513 set(THREAD_MPI_LIB thread_mpi)
515 tmpi_get_source_list(THREAD_MPI_SRC)
516 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
519 tmpi_get_source_list(THREAD_MPI_SRC NOMPI)
520 endif(GMX_THREAD_MPI)
523 set(CUDA_BUILD_EMULATION OFF)
524 find_package(CUDA 3.1 REQUIRED)
525 add_definitions(-DGMX_OPENMM)
526 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
527 set(CUDA_VERBOSE_BUILD ON)
535 message(WARNING "GPU acceleration is not available in double precision, disabled!")
536 set(GMX_GPU OFF CACHE BOOL "Enable GPU acceleration" FORCE)
542 # We support CUDA >=v3.2 on *nix, but <= v4.1 doesn't work with MSVC
544 find_package(CUDA 4.1)
546 find_package(CUDA 3.2)
549 if (NOT EXISTS ${CUDA_TOOLKIT_ROOT_DIR})
550 message(FATAL_ERROR "
551 mdrun supports native GPU acceleration on NVIDIA hardware with compute
552 capability >=2.0. This requires the NVIDIA CUDA library, which was not
553 found; the location can be hinted by setting CUDA_TOOLKIT_ROOT_DIR.
555 CPU or GPU acceleration can be selected at runtime, but if you are
556 sure you can not make use of GPU acceleration, disable it by setting
557 the CMake variable GMX_GPU=OFF.")
562 In order to use GPU acceleration efficiently, mdrun requires OpenMP multithreding.
563 Without OpenMP only a single CPU core per GPU can be used which is suboptimal.
564 Note that with MPI multiple processes can be forced to use a single GPU, but this
565 typically inefficient.")
568 include(gmxManageNvccConfig)
570 # Check whether we can use atomic operations needed for polling wait for GPU
571 # (to avoid the cudaStreamSynchronize + ECC bug).
572 # With thread-MPI testing atomics has already been carried out, but without
573 # thread-MPI we need to invoke the atomics test independently.
574 if (NOT GMX_THREAD_MPI)
575 set(TEST_TMPI_ATOMICS_ONLY ON CACHE INTERNAL
576 "Test only the atomic operations of thread-MPI.")
580 # we need this linker flag in case if we have ld >= 2.22 (typically with gcc 4.5+),
581 # but it's too cumbersome to check the ld version and the flag should not hurt
582 if(CMAKE_COMPILER_IS_GNUCC)
583 set(GROMACS_LINKER_FLAGS "-Wl,--add-needed ${GROMACS_LINKER_FLAGS}")
586 # Annoyingly enough, FindCUDA leaves a few variables behind as non-advanced.
587 # We need to mark these advanced outside the conditional, otherwise, if the user
588 # tuns GMX_GPU=OFF after a failed cmake pass, these variables will be left behind.
589 mark_as_advanced(CUDA_BUILD_CUBIN CUDA_BUILD_EMULATION CUDA_SDK_ROOT_DIR CUDA_VERBOSE_BUILD)
592 find_library(ACCELERATE_FRAMEWORK Accelerate)
593 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
600 if(WIN32 AND NOT CYGWIN)
601 set(GMX_NATIVE_WINDOWS 1)
604 # only bother with finding git and using version.h if the source is a git repo
605 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
607 # We need at least git v1.5.3 be able to parse git's date output. If not
608 # found or the version is too small, we can't generate version information.
611 # Find out the git version
612 if(GIT_FOUND AND NOT GIT_VERSION)
613 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
614 OUTPUT_VARIABLE _exec_out
615 OUTPUT_STRIP_TRAILING_WHITESPACE)
616 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
617 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
618 mark_as_advanced(GIT_VERSION)
621 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
622 message("No compatible git version found, won't be able to generate proper development version information.")
623 set(USE_VERSION_H OFF)
627 set(USE_VERSION_H OFF)
630 ########################################################################
631 # Generate development version info for cache
632 ########################################################################
633 # set(GEN_VERSION_INFO_INTERNAL "ON")
634 # include(gmxGenerateVersionString)
636 ########################################################################
637 # Our own GROMACS tests
638 ########################################################################
640 add_definitions( -DHAVE_CONFIG_H )
641 include_directories(${CMAKE_BINARY_DIR}/src)
642 include_directories(${CMAKE_BINARY_DIR}/include)
643 include_directories(${CMAKE_SOURCE_DIR}/include)
645 include(gmxTestInlineASM)
646 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
648 include(gmxSetBuildInformation)
649 gmx_set_build_information()
650 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
651 # The timestep counter headers do not include config.h
652 add_definitions(-DHAVE_RDTSCP)
653 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
655 include(gmxTestFloatFormat)
656 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
657 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
658 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
660 include(gmxTestLargeFiles)
661 gmx_test_large_files(GMX_LARGEFILES)
663 include(gmxTestSignal)
664 gmx_test_sigusr1(HAVE_SIGUSR1)
666 include(gmxTestInline)
667 gmx_test_inline(INLINE_KEYWORD)
669 include(gmxTestRestrict)
670 gmx_test_restrict(RESTRICT_KEYWORD)
672 include(gmxTestPipes)
673 gmx_test_pipes(HAVE_PIPES)
675 include(gmxTestIsfinite)
676 gmx_test_isfinite(HAVE_ISFINITE)
677 gmx_test__isfinite(HAVE__ISFINITE)
678 gmx_test__finite(HAVE__FINITE)
681 gmx_test_xdr(GMX_SYSTEM_XDR)
682 if(NOT GMX_SYSTEM_XDR)
683 set(GMX_INTERNAL_XDR 1)
684 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
685 endif(NOT GMX_SYSTEM_XDR)
687 # Process nonbonded accelerated kernels settings
688 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
689 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
691 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
693 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
694 if(NOT GNU_SSE2_CFLAG)
695 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
696 endif(NOT GNU_SSE2_CFLAG)
698 if (CMAKE_CXX_COMPILER_LOADED)
699 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
700 if(NOT GNU_SSE2_CXXFLAG)
701 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
702 endif(NOT GNU_SSE2_CXXFLAG)
705 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
707 # Only test the include after we have tried to add the correct flag for SSE2 support
708 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
710 if(NOT HAVE_EMMINTRIN_H)
711 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
712 endif(NOT HAVE_EMMINTRIN_H)
714 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
715 # The user should not be able to set this orthogonally to the acceleration
717 if (NOT ACCELERATION_QUIETLY)
718 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
721 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
723 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
724 if (NOT GNU_SSE4_CFLAG)
725 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
726 endif(NOT GNU_SSE4_CFLAG)
727 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
728 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
729 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
730 # intrinsics when SSE2 support is enabled, so we try that instead.
731 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
732 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
734 if (CMAKE_CXX_COMPILER_LOADED)
735 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
736 if (NOT GNU_SSE4_CXXFLAG)
737 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
738 endif(NOT GNU_SSE4_CXXFLAG)
739 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
740 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
741 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
742 # intrinsics when SSE2 support is enabled, so we try that instead.
743 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
744 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
747 # This must come after we have added the -msse4.1 flag on some platforms.
748 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
750 if(NOT HAVE_SMMINTRIN_H)
751 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
752 endif(NOT HAVE_SMMINTRIN_H)
754 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
755 # The user should not be able to set this orthogonally to the acceleration
756 set(GMX_X86_SSE4_1 1)
758 if (NOT ACCELERATION_QUIETLY)
759 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
762 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
764 # Set the AVX compiler flag for both these choices!
766 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
767 if (NOT GNU_AVX_CFLAG)
768 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
769 endif (NOT GNU_AVX_CFLAG)
770 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
771 message(WARNING "No C AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
772 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
774 if (CMAKE_CXX_COMPILER_LOADED)
775 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
776 if (NOT GNU_AVX_CXXFLAG)
777 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
778 endif (NOT GNU_AVX_CXXFLAG)
779 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
780 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
781 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
784 # Set the FMA4 flags (MSVC doesn't require any)
785 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
786 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" GROMACS_C_FLAGS)
787 if (NOT GNU_FMA_CFLAG)
788 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or disable AVX_128_FMA for much lower performance.")
789 endif(NOT GNU_FMA_CFLAG)
790 if (CMAKE_CXX_COMPILER_LOADED)
791 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" GROMACS_CXX_FLAGS)
792 if (NOT GNU_FMA_CXXFLAG)
793 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or disable AVX_128_FMA for much lower performance.")
794 endif (NOT GNU_FMA_CXXFLAG)
798 # Only test the header after we have tried to add the flag for AVX support
799 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
801 if(NOT HAVE_IMMINTRIN_H)
802 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
803 endif(NOT HAVE_IMMINTRIN_H)
805 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
806 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
807 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
808 COMPILE_DEFINITIONS "${GROMACS_C_FLAGS}")
810 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
814 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
815 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
816 check_include_file(intrin.h HAVE_INTRIN_H ${GROMACS_C_FLAGS})
818 # The user should not be able to set this orthogonally to the acceleration
819 set(GMX_X86_SSE4_1 1)
822 # But just enable one of the choices internally...
823 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
824 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
825 set(GMX_X86_AVX_128_FMA 1)
826 if (NOT ACCELERATION_QUIETLY)
827 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
830 # If we are not doing AVX_128, it must be AVX_256...
831 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
832 set(GMX_X86_AVX_256 1)
833 if (NOT ACCELERATION_QUIETLY)
834 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
838 elseif(${GMX_CPU_ACCELERATION} STREQUAL "FORTRAN")
840 # Fortran is temporarily disabled while we push in nbNxN kernels.
841 # We need to fake it a bit here to avoid jenkins build errors!
842 # add_definitions(-DGMX_FORTRAN)
844 elseif(${GMX_CPU_ACCELERATION} STREQUAL "BLUEGENE")
845 # GMX_CPU_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
846 if (NOT ACCELERATION_QUIETLY)
847 message(STATUS "Configuring for BlueGene")
850 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
851 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
852 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
853 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
854 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
855 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
856 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
857 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
858 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
859 # Access to /etc/passwd is not available on the back end of BlueGene,
860 # despite being detected by CMake. This can cause linker warnings
861 # about harmless things in src/gmxlib/string2.h.
863 # The automatic testing for endianness does not work for the BlueGene cross-compiler
864 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
865 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
866 elseif(${GMX_CPU_ACCELERATION} STREQUAL "POWER6")
868 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
869 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
870 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
871 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
872 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
873 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
875 if(GMX_FORTRAN OR GMX_POWER6)
877 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).")
878 endif(GMX_THREAD_MPI)
879 enable_language(Fortran)
880 include(FortranCInterface)
881 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
882 if(extra_under_score)
884 endif(extra_under_score)
886 set(prefix "${prefix} ##")
889 set(suffix "## ${suffix}")
891 set(extrasuffix "${suffix}${extrasuffix}")
895 # Don't know if this is needed, but it can't hurt
896 set(extrasuffix "## ${extrasuffix}")
901 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
902 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
904 set(F77_FUNCDEF "${prefix} name ${suffix}")
905 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
907 else(GMX_FORTRAN OR GMX_POWER6)
908 set(F77_FUNCDEF "name ## _")
909 set(F77_FUNCDEF_ "name ## _")
910 endif(GMX_FORTRAN OR GMX_POWER6)
912 # Process QM/MM Settings
913 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
914 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
915 set(GMX_QMMM_GAUSSIAN 1)
916 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
917 set(GMX_QMMM_MOPAC 1)
918 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
919 set(GMX_QMMM_GAMESS 1)
920 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
922 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
924 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
925 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
926 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
928 # Process FFT library settings - if not OpenMM build
929 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
932 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
938 find_package(FFTW COMPONENTS ${FFTW})
939 string(TOUPPER "${FFTW}" FFTW)
940 set(PKG_FFT "${${FFTW}_PKG}")
941 include_directories(${${FFTW}_INCLUDE_DIRS})
942 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
943 if(NOT ${FFTW}_FOUND)
944 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)!")
945 endif(NOT ${FFTW}_FOUND)
949 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
950 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
951 endif (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
953 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
954 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
955 find_package(MKL REQUIRED)
956 include_directories(${MKL_INCLUDE_DIR})
957 set(FFT_LIBRARIES ${MKL_LIBRARIES})
958 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
963 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
964 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
965 # set(GMX_FFT_ACML 1)
966 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
967 MESSAGE(STATUS "Using internal FFT library - fftpack")
968 set(GMX_FFT_FFTPACK 1)
969 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
970 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
971 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
973 # enable threaded fftw3 if we've found it
974 if(FFTW3_THREADS OR FFTW3F_THREADS)
975 add_definitions(-DFFT5D_FFTW_THREADS)
978 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
979 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
980 # MKL has BLAS/LAPACK routines
981 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
982 if(GMX_EXTERNAL_BLAS)
984 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
986 set(BLAS_FIND_QUIETLY ON)
989 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
991 MESSAGE(STATUS "Using internal BLAS library")
992 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
995 endif(GMX_EXTERNAL_BLAS)
996 if(GMX_EXTERNAL_LAPACK)
998 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
999 else(GMX_LAPACK_USER)
1000 set(LAPACK_FIND_QUIETLY ON)
1001 find_package(LAPACK)
1003 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
1005 MESSAGE(STATUS "Using internal LAPACK library")
1006 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
1008 endif(GMX_LAPACK_USER)
1009 endif(GMX_EXTERNAL_LAPACK)
1011 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1012 mark_as_advanced(GMX_EXTERNAL_BLAS)
1014 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1016 if(GMX_LOAD_PLUGINS)
1017 if(CYGWIN OR NOT WIN32)
1018 # Native Windows does not have, nor need dlopen
1019 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1020 include(gmxTestdlopen)
1021 gmx_test_dlopen(HAVE_DLOPEN)
1024 # so, should we use plug-ins?
1025 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1028 "Found the ability to use plug-ins when building shared libaries, "
1029 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1032 if(NOT GMX_VMD_PLUGIN_PATH)
1035 set(GMX_USE_PLUGINS ON)
1036 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1037 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1041 endif(GMX_LOAD_PLUGINS)
1042 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1044 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1045 if(NOT CMAKE_CROSSCOMPILING)
1046 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1048 message(STATUS "Building the man pages is not available when "
1049 "cross-compiling the developer version from git")
1052 #make sure source package contains all man pages
1053 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1054 message(FATAL_ERROR "Man pages are missing from source package.")
1057 mark_as_advanced(GMX_BUILD_MANPAGES)
1059 # Math and thread libraries must often come after all others when linking...
1061 list(APPEND GMX_EXTRA_LIBRARIES m)
1065 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1066 "Path to swindirect.h")
1067 include_directories(${COREWRAP_INCLUDE_DIR})
1070 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1071 # these are set after everything else
1072 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1073 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1075 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1076 "Flags used by the compiler during all build types" FORCE)
1077 if (CMAKE_CXX_COMPILER_LOADED)
1078 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1079 "Flags used by the compiler during all build types" FORCE)
1081 set(CMAKE_EXE_LINKER_FLAGS
1082 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1083 CACHE STRING "Linker flags for creating executables" FORCE)
1084 set(CMAKE_SHARED_LINKER_FLAGS
1085 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1086 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1087 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1090 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1091 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1092 unset(OpenMP_C_FLAGS CACHE)
1093 unset(OpenMP_CXX_FLAGS CACHE)
1094 unset(OpenMP_LINKER_FLAGS CACHE)
1095 unset(OpenMP_SHARED_LINKER_FLAGS)
1097 ######################################
1098 # Output compiler and CFLAGS used
1099 ######################################
1100 execute_process(COMMAND ${CMAKE_C_COMPILER} --version RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1101 #try executing just the compiler command if that failed...
1103 execute_process(COMMAND ${CMAKE_C_COMPILER} RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1105 string(LENGTH "${CC_VERSION}" len)
1107 string(REGEX MATCH "[^\n]+" CC_VERSION "${CC_VERSION}")
1110 set(BUILD_COMPILER "@CMAKE_C_COMPILER@ @CMAKE_C_COMPILER_ID@ @CC_VERSION@")
1111 set(BUILD_CFLAGS "@CMAKE_C_FLAGS@")
1112 if(CMAKE_BUILD_TYPE STREQUAL "Debug")
1113 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_DEBUG@")
1114 elseif(CMAKE_BUILD_TYPE STREQUAL "Release")
1115 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELEASE@")
1116 elseif(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")
1117 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_MINSIZEREL@")
1118 elseif(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo")
1119 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELWITHDEBINFO@")
1123 ########################################################################
1124 # Specify install locations and which subdirectories to process #
1125 ########################################################################
1126 if (GMX_USE_RELATIVE_INSTALL_PATH)
1127 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1128 mark_as_advanced(GMX_INSTALL_PREFIX)
1130 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1133 if ( NOT DEFINED GMXLIB )
1136 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1137 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1138 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1139 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1140 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1142 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1144 ##################################################################
1145 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1146 ##################################################################
1147 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1148 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1149 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1150 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1151 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1154 #COPYING file: Only necessary for binary distributions.
1155 #Simpler to always install.
1156 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1158 add_subdirectory(share)
1159 add_subdirectory(include)
1160 add_subdirectory(src)
1161 add_subdirectory(scripts)
1163 #######################
1165 #######################
1167 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1168 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1170 ###########################
1171 ADD_CUSTOM_TARGET(uninstall
1172 "${CMAKE_COMMAND}" -P
1173 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1174 ###########################
1177 ########################################################################
1179 ########################################################################
1182 mark_as_advanced(BUILD_TESTING)
1185 add_subdirectory(tests)