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)
412 include(CheckLibraryExists)
413 check_library_exists(m sqrt "" HAVE_LIBM)
414 check_library_exists(m cbrt "" HAVE_CBRT)
417 include(CheckTypeSize)
419 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
420 check_type_size("int" SIZEOF_INT)
421 check_type_size("long int" SIZEOF_LONG_INT)
422 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
423 check_type_size("off_t" SIZEOF_OFF_T)
424 check_type_size("void *" SIZEOF_VOIDP)
426 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
428 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
429 set(GMX_64_BIT FALSE)
430 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
432 # Check for some basic types that we *need*, so set these to int if they are not present
433 check_type_size(uid_t uid_t)
440 check_type_size(gid_t gid_t)
447 check_type_size(size_t size_t)
454 check_type_size(off_t off_t)
461 include(TestBigEndian)
462 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
467 ########################################################################
468 # Find external packages #
469 ########################################################################
471 if(GMX_PREFER_STATIC_LIBS)
472 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
473 if(SHARED_LIBS_DEFAULT)
474 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
475 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
476 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
477 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
478 set(SHARED_LIBS_DEFAULT OFF)
483 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
485 option(GMX_XML "Use libxml2 to parse xml files" ON)
487 find_package(LibXml2)
490 include_directories(${LIBXML2_INCLUDE_DIR})
491 set(PKG_XML libxml-2.0)
492 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
497 option(GMX_GSL "Add support for gsl" OFF)
502 include_directories(${GSL_INCLUDE_DIR})
508 option(GMX_X11 "Use X window system" OFF)
511 # X11 includes/libraries are only set in the ngmx subdirectory!
518 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
520 set(THREAD_MPI_LIB thread_mpi)
522 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
523 endif(GMX_THREAD_MPI)
526 set(CUDA_BUILD_EMULATION OFF)
527 find_package(CUDA 3.1 REQUIRED)
528 add_definitions(-DGMX_OPENMM)
529 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
530 set(CUDA_VERBOSE_BUILD ON)
538 message(WARNING "GPU acceleration is not available in double precision, disabled!")
539 set(GMX_GPU OFF CACHE BOOL "Enable GPU acceleration" FORCE)
545 # We support CUDA >=v3.2 on *nix, but <= v4.1 doesn't work with MSVC
547 find_package(CUDA 4.1)
549 find_package(CUDA 3.2)
552 if (NOT EXISTS ${CUDA_TOOLKIT_ROOT_DIR})
553 message(FATAL_ERROR "
554 mdrun supports native GPU acceleration on NVIDIA hardware with compute
555 capability >=2.0. This requires the NVIDIA CUDA library, which was not
556 found; the location can be hinted by setting CUDA_TOOLKIT_ROOT_DIR.
558 CPU or GPU acceleration can be selected at runtime, but if you are
559 sure you can not make use of GPU acceleration, disable it by setting
560 the CMake variable GMX_GPU=OFF.")
565 In order to use GPU acceleration efficiently, mdrun requires OpenMP multithreding.
566 Without OpenMP only a single CPU core per GPU can be used which is suboptimal.
567 Note that with MPI multiple processes can be forced to use a single GPU, but this
568 typically inefficient.")
571 include(gmxManageNvccConfig)
573 # Check whether we can use atomic operations needed for polling wait for GPU
574 # (to avoid the cudaStreamSynchronize + ECC bug).
575 # With thread-MPI testing atomics has already been carried out, but without
576 # thread-MPI we need to invoke the atomics test independently.
577 if (NOT GMX_THREAD_MPI)
578 set(TEST_TMPI_ATOMICS_ONLY ON CACHE INTERNAL
579 "Test only the atomic operations of thread-MPI.")
583 # we need this linker flag in case if we have ld >= 2.22 (typically with gcc 4.5+),
584 # but it's too cumbersome to check the ld version and the flag should not hurt
585 if(CMAKE_COMPILER_IS_GNUCC)
586 set(GROMACS_LINKER_FLAGS "-Wl,--add-needed ${GROMACS_LINKER_FLAGS}")
589 # annoyingly enough, FindCUDA leaves a few variables behind as non-advanced
590 mark_as_advanced(CUDA_BUILD_CUBIN CUDA_BUILD_EMULATION CUDA_SDK_ROOT_DIR CUDA_VERBOSE_BUILD)
594 find_library(ACCELERATE_FRAMEWORK Accelerate)
595 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
602 if(WIN32 AND NOT CYGWIN)
603 set(GMX_NATIVE_WINDOWS 1)
606 # only bother with finding git and using version.h if the source is a git repo
607 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
609 # We need at least git v1.5.3 be able to parse git's date output. If not
610 # found or the version is too small, we can't generate version information.
613 # Find out the git version
614 if(GIT_FOUND AND NOT GIT_VERSION)
615 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
616 OUTPUT_VARIABLE _exec_out
617 OUTPUT_STRIP_TRAILING_WHITESPACE)
618 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
619 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
620 mark_as_advanced(GIT_VERSION)
623 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
624 message("No compatible git version found, won't be able to generate proper development version information.")
625 set(USE_VERSION_H OFF)
629 set(USE_VERSION_H OFF)
632 ########################################################################
633 # Generate development version info for cache
634 ########################################################################
635 # set(GEN_VERSION_INFO_INTERNAL "ON")
636 # include(gmxGenerateVersionString)
638 ########################################################################
639 # Our own GROMACS tests
640 ########################################################################
642 add_definitions( -DHAVE_CONFIG_H )
643 include_directories(${CMAKE_BINARY_DIR}/src)
644 include_directories(${CMAKE_BINARY_DIR}/include)
645 include_directories(${CMAKE_SOURCE_DIR}/include)
647 include(gmxTestInlineASM)
648 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
650 include(gmxSetBuildInformation)
651 gmx_set_build_information()
652 if(BUILD_CPU_FEATURES MATCHES "rdtscp")
653 # The timestep counter headers do not include config.h
654 add_definitions(-DHAVE_RDTSCP)
655 endif(BUILD_CPU_FEATURES MATCHES "rdtscp")
657 include(gmxTestFloatFormat)
658 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
659 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
660 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
662 include(gmxTestLargeFiles)
663 gmx_test_large_files(GMX_LARGEFILES)
665 include(gmxTestSignal)
666 gmx_test_sigusr1(HAVE_SIGUSR1)
668 include(gmxTestInline)
669 gmx_test_inline(INLINE_KEYWORD)
671 include(gmxTestRestrict)
672 gmx_test_inline(RESTRICT_KEYWORD)
674 include(gmxTestPipes)
675 gmx_test_pipes(HAVE_PIPES)
677 include(gmxTestIsfinite)
678 gmx_test_isfinite(HAVE_ISFINITE)
679 gmx_test__isfinite(HAVE__ISFINITE)
680 gmx_test__finite(HAVE__FINITE)
683 gmx_test_xdr(GMX_SYSTEM_XDR)
684 if(NOT GMX_SYSTEM_XDR)
685 set(GMX_INTERNAL_XDR 1)
686 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
687 endif(NOT GMX_SYSTEM_XDR)
689 # Process nonbonded accelerated kernels settings
690 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
691 if(${GMX_ACCELERATION} STREQUAL "NONE")
693 elseif(${GMX_ACCELERATION} STREQUAL "SSE2")
695 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
696 if(NOT GNU_SSE2_CFLAG)
697 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
698 endif(NOT GNU_SSE2_CFLAG)
700 if (CMAKE_CXX_COMPILER_LOADED)
701 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
702 if(NOT GNU_SSE2_CXXFLAG)
703 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
704 endif(NOT GNU_SSE2_CXXFLAG)
707 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
709 # Only test the include after we have tried to add the correct flag for SSE2 support
710 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
712 if(NOT HAVE_EMMINTRIN_H)
713 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
714 endif(NOT HAVE_EMMINTRIN_H)
716 # The user should not be able to set this orthogonally to the acceleration
718 if (NOT ACCELERATION_QUIETLY)
719 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
722 elseif(${GMX_ACCELERATION} STREQUAL "SSE4.1")
724 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
725 if (NOT GNU_SSE4_CFLAG)
726 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
727 endif(NOT GNU_SSE4_CFLAG)
728 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
729 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
730 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
731 # intrinsics when SSE2 support is enabled, so we try that instead.
732 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
733 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
735 if (CMAKE_CXX_COMPILER_LOADED)
736 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
737 if (NOT GNU_SSE4_CXXFLAG)
738 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
739 endif(NOT GNU_SSE4_CXXFLAG)
740 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
741 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
742 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
743 # intrinsics when SSE2 support is enabled, so we try that instead.
744 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
745 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
748 # This must come after we have added the -msse4.1 flag on some platforms.
749 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
751 if(NOT HAVE_SMMINTRIN_H)
752 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
753 endif(NOT HAVE_SMMINTRIN_H)
755 # The user should not be able to set this orthogonally to the acceleration
756 set(GMX_X86_SSE4_1 1)
758 if (NOT ACCELERATION_QUIETLY)
759 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
762 elseif(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_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 # Only test the header after we have tried to add the flag for AVX support
785 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
787 if(NOT HAVE_IMMINTRIN_H)
788 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
789 endif(NOT HAVE_IMMINTRIN_H)
791 # AMD says we should include x86intrin.h for FMA support, but MSVC seems to do fine without it, so don't require it.
792 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
794 # The user should not be able to set this orthogonally to the acceleration
795 set(GMX_X86_SSE4_1 1)
798 # But just enable one of the choices internally...
799 if(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA")
800 set(GMX_X86_AVX_128_FMA 1)
801 if (NOT ACCELERATION_QUIETLY)
802 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
805 # If we are not doing AVX_128, it must be AVX_256...
806 set(GMX_X86_AVX_256 1)
807 if (NOT ACCELERATION_QUIETLY)
808 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
812 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
814 # Fortran is temporarily disabled while we push in nbNxN kernels.
815 # We need to fake it a bit here to avoid jenkins build errors!
816 # add_definitions(-DGMX_FORTRAN)
818 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
819 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
820 if (NOT ACCELERATION_QUIETLY)
821 message(STATUS "Configuring for BlueGene")
824 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
825 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
826 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
827 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
828 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
829 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
830 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
831 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
832 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
833 # Access to /etc/passwd is not available on the back end of BlueGene,
834 # despite being detected by CMake. This can cause linker warnings
835 # about harmless things in src/gmxlib/string2.h.
837 # The automatic testing for endianness does not work for the BlueGene cross-compiler
838 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
839 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
840 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
842 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
843 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
844 else(${GMX_ACCELERATION} STREQUAL "NONE")
845 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
846 endif(${GMX_ACCELERATION} STREQUAL "NONE")
847 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
849 if(GMX_FORTRAN OR GMX_POWER6)
851 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).")
852 endif(GMX_THREAD_MPI)
853 enable_language(Fortran)
854 include(FortranCInterface)
855 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
856 if(extra_under_score)
858 endif(extra_under_score)
860 set(prefix "${prefix} ##")
863 set(suffix "## ${suffix}")
865 set(extrasuffix "${suffix}${extrasuffix}")
869 # Don't know if this is needed, but it can't hurt
870 set(extrasuffix "## ${extrasuffix}")
875 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
876 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
878 set(F77_FUNCDEF "${prefix} name ${suffix}")
879 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
881 else(GMX_FORTRAN OR GMX_POWER6)
882 set(F77_FUNCDEF "name ## _")
883 set(F77_FUNCDEF_ "name ## _")
884 endif(GMX_FORTRAN OR GMX_POWER6)
886 # Process QM/MM Settings
887 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
888 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
889 set(GMX_QMMM_GAUSSIAN 1)
890 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
891 set(GMX_QMMM_MOPAC 1)
892 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
893 set(GMX_QMMM_GAMESS 1)
894 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
896 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
898 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
899 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
900 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
902 # Process FFT library settings - if not OpenMM build
903 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
906 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
912 find_package(FFTW COMPONENTS ${FFTW})
913 string(TOUPPER "${FFTW}" FFTW)
914 set(PKG_FFT "${${FFTW}_PKG}")
915 include_directories(${${FFTW}_INCLUDE_DIRS})
916 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
917 if(NOT ${FFTW}_FOUND)
918 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)!")
919 endif(NOT ${FFTW}_FOUND)
923 if (NOT ${GMX_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
924 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
925 endif (NOT ${GMX_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
927 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
928 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
929 find_package(MKL REQUIRED)
930 include_directories(${MKL_INCLUDE_DIR})
931 set(FFT_LIBRARIES ${MKL_LIBRARIES})
932 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
937 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
938 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
939 # set(GMX_FFT_ACML 1)
940 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
941 MESSAGE(STATUS "Using internal FFT library - fftpack")
942 set(GMX_FFT_FFTPACK 1)
943 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
944 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
945 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
947 # enable threaded fftw3 if we've found it
948 if(FFTW3_THREADS OR FFTW3F_THREADS)
949 add_definitions(-DFFT5D_FFTW_THREADS)
952 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
953 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
954 # MKL has BLAS/LAPACK routines
955 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
956 if(GMX_EXTERNAL_BLAS)
958 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
960 set(BLAS_FIND_QUIETLY ON)
963 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
965 MESSAGE(STATUS "Using internal BLAS library")
966 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
969 endif(GMX_EXTERNAL_BLAS)
970 if(GMX_EXTERNAL_LAPACK)
972 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
973 else(GMX_LAPACK_USER)
974 set(LAPACK_FIND_QUIETLY ON)
977 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
979 MESSAGE(STATUS "Using internal LAPACK library")
980 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
982 endif(GMX_LAPACK_USER)
983 endif(GMX_EXTERNAL_LAPACK)
985 mark_as_advanced(GMX_EXTERNAL_LAPACK)
986 mark_as_advanced(GMX_EXTERNAL_BLAS)
988 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
991 if(CYGWIN OR NOT WIN32)
992 # Native Windows does not have, nor need dlopen
993 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
994 include(gmxTestdlopen)
995 gmx_test_dlopen(HAVE_DLOPEN)
998 # so, should we use plug-ins?
999 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1002 "Found the ability to use plug-ins when building shared libaries, "
1003 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1006 if(NOT GMX_VMD_PLUGIN_PATH)
1009 set(GMX_USE_PLUGINS ON)
1010 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1011 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1015 endif(GMX_LOAD_PLUGINS)
1016 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1018 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1019 if(NOT CMAKE_CROSSCOMPILING)
1020 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1022 message(STATUS "Building the man pages is not available when "
1023 "cross-compiling the developer version from git")
1026 #make sure source package contains all man pages
1027 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1028 message(FATAL_ERROR "Man pages are missing from source package.")
1031 mark_as_advanced(GMX_BUILD_MANPAGES)
1033 # Math and thread libraries must often come after all others when linking...
1035 list(APPEND GMX_EXTRA_LIBRARIES m)
1039 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1040 "Path to swindirect.h")
1041 include_directories(${COREWRAP_INCLUDE_DIR})
1044 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1045 # these are set after everything else
1046 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1047 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1049 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1050 "Flags used by the compiler during all build types" FORCE)
1051 if (CMAKE_CXX_COMPILER_LOADED)
1052 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1053 "Flags used by the compiler during all build types" FORCE)
1055 set(CMAKE_EXE_LINKER_FLAGS
1056 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1057 CACHE STRING "Linker flags for creating executables" FORCE)
1058 set(CMAKE_SHARED_LINKER_FLAGS
1059 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1060 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1061 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1064 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1065 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1066 unset(OpenMP_C_FLAGS CACHE)
1067 unset(OpenMP_CXX_FLAGS CACHE)
1068 unset(OpenMP_LINKER_FLAGS CACHE)
1069 unset(OpenMP_SHARED_LINKER_FLAGS)
1071 ######################################
1072 # Output compiler and CFLAGS used
1073 ######################################
1074 execute_process(COMMAND ${CMAKE_C_COMPILER} --version RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1075 #try executing just the compiler command if that failed...
1077 execute_process(COMMAND ${CMAKE_C_COMPILER} RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1079 string(LENGTH "${CC_VERSION}" len)
1081 string(REGEX MATCH "[^\n]*" CC_VERSION "${CC_VERSION}")
1084 set(BUILD_COMPILER "@CMAKE_C_COMPILER@ @CMAKE_C_COMPILER_ID@ @CC_VERSION@")
1085 set(BUILD_CFLAGS "@CMAKE_C_FLAGS@")
1086 if(CMAKE_BUILD_TYPE STREQUAL "Debug")
1087 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_DEBUG@")
1088 elseif(CMAKE_BUILD_TYPE STREQUAL "Release")
1089 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELEASE@")
1090 elseif(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")
1091 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_MINSIZEREL@")
1092 elseif(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo")
1093 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELWITHDEBINFO@")
1097 ########################################################################
1098 # Specify install locations and which subdirectories to process #
1099 ########################################################################
1100 if (GMX_USE_RELATIVE_INSTALL_PATH)
1101 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1102 mark_as_advanced(GMX_INSTALL_PREFIX)
1104 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1107 if ( NOT DEFINED GMXLIB )
1110 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1111 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1112 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1113 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1114 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1116 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1118 ##################################################################
1119 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1120 ##################################################################
1121 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1122 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1123 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1124 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1125 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1128 #COPYING file: Only necessary for binary distributions.
1129 #Simpler to always install.
1130 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1132 add_subdirectory(share)
1133 add_subdirectory(include)
1134 add_subdirectory(src)
1135 add_subdirectory(scripts)
1137 #######################
1139 #######################
1141 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1142 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1144 ###########################
1145 ADD_CUSTOM_TARGET(uninstall
1146 "${CMAKE_COMMAND}" -P
1147 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1148 ###########################
1151 ########################################################################
1153 ########################################################################
1156 mark_as_advanced(BUILD_TESTING)
1159 add_subdirectory(tests)