1 cmake_minimum_required(VERSION 2.8)
2 # Keep CMake suitably quiet on Cygwin
3 set(CMAKE_LEGACY_CYGWIN_WIN32 0) # Remove when CMake >= 2.8.4 is required
5 # Allows CPack to act differently for normal tools and mdrun (e.g. because of MPI)
6 set(CPACK_COMPONENT_GROUP_TOOLS_DESCRIPTION "All GROMACS executable tools")
7 set(CPACK_COMPONENT_GROUP_MDRUN_DESCRIPTION "GROMACS executable for running simulations")
9 # override bugs on OS X where Cmake picks gcc (GNU) for C instead of system default cc (Clang).
11 set(CMAKE_C_COMPILER_INIT "cc")
16 mark_as_advanced(DART_ROOT)
18 # PROJECT_VERSION should have the following structure:
19 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
21 # The "-dev" suffix is important to keep because it makes possible to distinguish
22 # between a build from official release and a build from git release branch on a
23 # machine with no git.
25 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
26 set(PROJECT_VERSION "4.6-dev")
27 set(CUSTOM_VERSION_STRING ""
28 CACHE STRING "Custom version string (if empty, use hard-coded default)")
29 mark_as_advanced(CUSTOM_VERSION_STRING)
30 if (CUSTOM_VERSION_STRING)
31 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
32 endif (CUSTOM_VERSION_STRING)
34 # It is a bit irritating, but this has to be set separately for now!
35 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
36 SET(CPACK_PACKAGE_VERSION_MINOR "6")
37 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
39 # The numerical gromacs version. It is 40600 for 4.6.0.
40 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
42 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
43 if(CPACK_PACKAGE_VERSION_PATCH)
45 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
48 # The API version tracks the numerical Gromacs version (for now).
49 # It is potentially different from the Gromacs version in the future, if
50 # the programs/libraries diverge from the presumably more stable API.
51 # The #define GMX_API_VERSION in version.h is set to this value to
52 # provide backward compatibility of software written against the Gromacs API.
53 set(API_VERSION ${NUM_VERSION})
55 # Cmake modules/macros are in a subdirectory to keep this file cleaner
56 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
58 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
59 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
62 if(NOT CMAKE_BUILD_TYPE)
63 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
64 endif(NOT CMAKE_BUILD_TYPE)
68 set(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.")
69 mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH)
71 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
72 set(CPACK_PACKAGE_VENDOR "gromacs.org")
73 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
74 if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
75 set(CPACK_SET_DESTDIR "ON")
77 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
78 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
79 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt")
80 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
81 set(CPACK_SOURCE_IGNORE_FILES ".isreposource;.git;.gitignore")
82 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
83 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
84 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
86 #must come after all cpack settings!
89 ########################################################################
90 # Check and warn if cache generated on a different host is being reused
91 ########################################################################
93 execute_process(COMMAND hostname
94 OUTPUT_VARIABLE TMP_HOSTNAME
95 OUTPUT_STRIP_TRAILING_WHITESPACE)
96 if(GMX_BUILD_HOSTNAME AND NOT "${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)
664 check_function_exists(fseeko HAVE_FSEEKO)
666 include(gmxTestSignal)
667 gmx_test_sigusr1(HAVE_SIGUSR1)
669 include(gmxTestInline)
670 gmx_test_inline(INLINE_KEYWORD)
672 include(gmxTestRestrict)
673 gmx_test_inline(RESTRICT_KEYWORD)
675 include(gmxTestPipes)
676 gmx_test_pipes(HAVE_PIPES)
678 include(gmxTestIsfinite)
679 gmx_test_isfinite(HAVE_ISFINITE)
680 gmx_test__isfinite(HAVE__ISFINITE)
681 gmx_test__finite(HAVE__FINITE)
684 gmx_test_xdr(GMX_SYSTEM_XDR)
685 if(NOT GMX_SYSTEM_XDR)
686 set(GMX_INTERNAL_XDR 1)
687 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
688 endif(NOT GMX_SYSTEM_XDR)
690 # Process nonbonded accelerated kernels settings
691 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
692 if(${GMX_ACCELERATION} STREQUAL "NONE")
694 elseif(${GMX_ACCELERATION} STREQUAL "SSE2")
696 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
697 if(NOT GNU_SSE2_CFLAG)
698 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
699 endif(NOT GNU_SSE2_CFLAG)
701 if (CMAKE_CXX_COMPILER_LOADED)
702 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
703 if(NOT GNU_SSE2_CXXFLAG)
704 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
705 endif(NOT GNU_SSE2_CXXFLAG)
708 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
710 # Only test the include after we have tried to add the correct flag for SSE2 support
711 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
713 if(NOT HAVE_EMMINTRIN_H)
714 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
715 endif(NOT HAVE_EMMINTRIN_H)
717 # The user should not be able to set this orthogonally to the acceleration
719 if (NOT ACCELERATION_QUIETLY)
720 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
723 elseif(${GMX_ACCELERATION} STREQUAL "SSE4.1")
725 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
726 if (NOT GNU_SSE4_CFLAG)
727 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
728 endif(NOT GNU_SSE4_CFLAG)
729 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
730 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
731 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
732 # intrinsics when SSE2 support is enabled, so we try that instead.
733 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
734 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
736 if (CMAKE_CXX_COMPILER_LOADED)
737 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
738 if (NOT GNU_SSE4_CXXFLAG)
739 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
740 endif(NOT GNU_SSE4_CXXFLAG)
741 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
742 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
743 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
744 # intrinsics when SSE2 support is enabled, so we try that instead.
745 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
746 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
749 # This must come after we have added the -msse4.1 flag on some platforms.
750 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
752 if(NOT HAVE_SMMINTRIN_H)
753 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
754 endif(NOT HAVE_SMMINTRIN_H)
756 # The user should not be able to set this orthogonally to the acceleration
757 set(GMX_X86_SSE4_1 1)
759 if (NOT ACCELERATION_QUIETLY)
760 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
763 elseif(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_ACCELERATION} STREQUAL "AVX_256")
765 # Set the AVX compiler flag for both these choices!
767 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
768 if (NOT GNU_AVX_CFLAG)
769 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
770 endif (NOT GNU_AVX_CFLAG)
771 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
772 message(WARNING "No C AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
773 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
775 if (CMAKE_CXX_COMPILER_LOADED)
776 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
777 if (NOT GNU_AVX_CXXFLAG)
778 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
779 endif (NOT GNU_AVX_CXXFLAG)
780 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
781 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
782 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
785 # Only test the header after we have tried to add the flag for AVX support
786 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
788 if(NOT HAVE_IMMINTRIN_H)
789 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
790 endif(NOT HAVE_IMMINTRIN_H)
792 # AMD says we should include x86intrin.h for FMA support, but MSVC seems to do fine without it, so don't require it.
793 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
795 # The user should not be able to set this orthogonally to the acceleration
796 set(GMX_X86_SSE4_1 1)
799 # But just enable one of the choices internally...
800 if(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA")
801 set(GMX_X86_AVX_128_FMA 1)
802 if (NOT ACCELERATION_QUIETLY)
803 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
806 # If we are not doing AVX_128, it must be AVX_256...
807 set(GMX_X86_AVX_256 1)
808 if (NOT ACCELERATION_QUIETLY)
809 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
813 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
815 # Fortran is temporarily disabled while we push in nbNxN kernels.
816 # We need to fake it a bit here to avoid jenkins build errors!
817 # add_definitions(-DGMX_FORTRAN)
819 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
820 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
821 if (NOT ACCELERATION_QUIETLY)
822 message(STATUS "Configuring for BlueGene")
825 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
826 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
827 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
828 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
829 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
830 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
831 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
832 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
833 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
834 # Access to /etc/passwd is not available on the back end of BlueGene,
835 # despite being detected by CMake. This can cause linker warnings
836 # about harmless things in src/gmxlib/string2.h.
838 # The automatic testing for endianness does not work for the BlueGene cross-compiler
839 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
840 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
841 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
843 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
844 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
845 else(${GMX_ACCELERATION} STREQUAL "NONE")
846 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
847 endif(${GMX_ACCELERATION} STREQUAL "NONE")
848 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
850 if(GMX_FORTRAN OR GMX_POWER6)
852 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).")
853 endif(GMX_THREAD_MPI)
854 enable_language(Fortran)
855 include(FortranCInterface)
856 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
857 if(extra_under_score)
859 endif(extra_under_score)
861 set(prefix "${prefix} ##")
864 set(suffix "## ${suffix}")
866 set(extrasuffix "${suffix}${extrasuffix}")
870 # Don't know if this is needed, but it can't hurt
871 set(extrasuffix "## ${extrasuffix}")
876 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
877 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
879 set(F77_FUNCDEF "${prefix} name ${suffix}")
880 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
882 else(GMX_FORTRAN OR GMX_POWER6)
883 set(F77_FUNCDEF "name ## _")
884 set(F77_FUNCDEF_ "name ## _")
885 endif(GMX_FORTRAN OR GMX_POWER6)
887 # Process QM/MM Settings
888 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
889 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
890 set(GMX_QMMM_GAUSSIAN 1)
891 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
892 set(GMX_QMMM_MOPAC 1)
893 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
894 set(GMX_QMMM_GAMESS 1)
895 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
897 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
899 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
900 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
901 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
903 # Process FFT library settings - if not OpenMM build
904 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
907 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
909 find_package(FFTW 3 COMPONENTS fftw)
911 find_package(FFTW 3 COMPONENTS fftwf)
914 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)!")
915 endif(NOT FFTW_FOUND)
916 include_directories(${FFTW_INCLUDE_DIRS})
917 set(FFT_LIBRARIES ${FFTW_LIBRARIES})
918 set(PKG_FFT "${FFTW_PKG}")
922 if (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
923 message(WARNING "The fftw library found is compiled without SSE support, which makes it slow. Consider recompiling it or contact your admin")
924 endif (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
926 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
927 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
928 find_package(MKL REQUIRED)
929 include_directories(${MKL_INCLUDE_DIR})
930 set(FFT_LIBRARIES ${MKL_LIBRARIES})
931 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
936 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
937 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
938 # set(GMX_FFT_ACML 1)
939 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
940 MESSAGE(STATUS "Using internal FFT library - fftpack")
941 set(GMX_FFT_FFTPACK 1)
942 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
943 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
944 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
946 # enable threaded fftw3 if we've found it
947 if(FFTW3_THREADS OR FFTW3F_THREADS)
948 add_definitions(-DFFT5D_FFTW_THREADS)
951 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
952 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
953 # MKL has BLAS/LAPACK routines
954 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
955 if(GMX_EXTERNAL_BLAS)
957 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
959 set(BLAS_FIND_QUIETLY ON)
962 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
964 MESSAGE(STATUS "Using internal BLAS library")
965 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
968 endif(GMX_EXTERNAL_BLAS)
969 if(GMX_EXTERNAL_LAPACK)
971 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
972 else(GMX_LAPACK_USER)
973 set(LAPACK_FIND_QUIETLY ON)
976 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
978 MESSAGE(STATUS "Using internal LAPACK library")
979 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
981 endif(GMX_LAPACK_USER)
982 endif(GMX_EXTERNAL_LAPACK)
984 mark_as_advanced(GMX_EXTERNAL_LAPACK)
985 mark_as_advanced(GMX_EXTERNAL_BLAS)
987 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
990 if(CYGWIN OR NOT WIN32)
991 # Native Windows does not have, nor need dlopen
992 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
993 include(gmxTestdlopen)
994 gmx_test_dlopen(HAVE_DLOPEN)
997 # so, should we use plug-ins?
998 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1001 "Found the ability to use plug-ins when building shared libaries, "
1002 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1005 if(NOT GMX_VMD_PLUGIN_PATH)
1008 set(GMX_USE_PLUGINS ON)
1009 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1010 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1014 endif(GMX_LOAD_PLUGINS)
1015 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1017 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1018 if(NOT CMAKE_CROSSCOMPILING)
1019 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1021 message(STATUS "Building the man pages is not available when "
1022 "cross-compiling the developer version from git")
1025 #make sure source package contains all man pages
1026 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1027 message(FATAL_ERROR "Man pages are missing from source package.")
1030 mark_as_advanced(GMX_BUILD_MANPAGES)
1032 # Math and thread libraries must often come after all others when linking...
1034 list(APPEND GMX_EXTRA_LIBRARIES m)
1038 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1039 "Path to swindirect.h")
1040 include_directories(${COREWRAP_INCLUDE_DIR})
1043 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1044 # these are set after everything else
1045 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1046 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1048 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1049 "Flags used by the compiler during all build types" FORCE)
1050 if (CMAKE_CXX_COMPILER_LOADED)
1051 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1052 "Flags used by the compiler during all build types" FORCE)
1054 set(CMAKE_EXE_LINKER_FLAGS
1055 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1056 CACHE STRING "Linker flags for creating executables" FORCE)
1057 set(CMAKE_SHARED_LINKER_FLAGS
1058 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1059 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1060 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1063 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1064 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1065 unset(OpenMP_C_FLAGS CACHE)
1066 unset(OpenMP_CXX_FLAGS CACHE)
1067 unset(OpenMP_LINKER_FLAGS CACHE)
1068 unset(OpenMP_SHARED_LINKER_FLAGS)
1070 ######################################
1071 # Output compiler and CFLAGS used
1072 ######################################
1073 execute_process(COMMAND ${CMAKE_C_COMPILER} --version RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1074 #try executing just the compiler command if that failed...
1076 execute_process(COMMAND ${CMAKE_C_COMPILER} RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1078 string(LENGTH "${CC_VERSION}" len)
1080 string(REGEX MATCH "[^\n]*" CC_VERSION "${CC_VERSION}")
1083 set(BUILD_COMPILER "@CMAKE_C_COMPILER@ @CMAKE_C_COMPILER_ID@ @CC_VERSION@")
1084 set(BUILD_CFLAGS "@CMAKE_C_FLAGS@")
1085 if(CMAKE_BUILD_TYPE STREQUAL "Debug")
1086 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_DEBUG@")
1087 elseif(CMAKE_BUILD_TYPE STREQUAL "Release")
1088 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELEASE@")
1089 elseif(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")
1090 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_MINSIZEREL@")
1091 elseif(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo")
1092 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELWITHDEBINFO@")
1096 ########################################################################
1097 # Specify install locations and which subdirectories to process #
1098 ########################################################################
1099 if (GMX_USE_RELATIVE_INSTALL_PATH)
1100 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1101 mark_as_advanced(GMX_INSTALL_PREFIX)
1103 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1106 if ( NOT DEFINED GMXLIB )
1109 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1110 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1111 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1112 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1113 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1115 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1117 ##################################################################
1118 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1119 ##################################################################
1120 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1121 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1122 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1123 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1124 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1127 add_subdirectory(share)
1128 add_subdirectory(include)
1129 add_subdirectory(src)
1130 add_subdirectory(scripts)
1132 #######################
1134 #######################
1136 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1137 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1139 ###########################
1140 ADD_CUSTOM_TARGET(uninstall
1141 "${CMAKE_COMMAND}" -P
1142 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1143 ###########################
1146 ########################################################################
1148 ########################################################################
1151 mark_as_advanced(BUILD_TESTING)
1154 add_subdirectory(tests)