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 # override bugs on OS X where Cmake picks gcc (GNU) for C instead of system default cc (Clang).
7 set(CMAKE_C_COMPILER_INIT "cc")
12 mark_as_advanced(DART_ROOT)
14 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
15 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
16 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
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 "5.0-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 ${CUSTOM_VERSION_STRING})
32 endif (CUSTOM_VERSION_STRING)
34 # It is a bit irritating, but this has to be set separately for now!
35 SET(CPACK_PACKAGE_VERSION_MAJOR "5")
36 SET(CPACK_PACKAGE_VERSION_MINOR "0")
37 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
39 # The numerical gromacs version. It is 40600 for 4.6.0.
40 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
42 "${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 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
63 mark_as_advanced(GMX_INSTALL_PREFIX)
65 if(NOT CMAKE_BUILD_TYPE)
66 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
67 endif(NOT CMAKE_BUILD_TYPE)
72 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
73 set(CPACK_PACKAGE_VENDOR "gromacs.org")
74 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
75 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
76 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
77 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
78 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
79 set(CPACK_SOURCE_IGNORE_FILES ".isreposource;.git;.gitignore")
80 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
81 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
82 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
84 #must come after all cpack settings!
87 set(SOURCE_IS_GIT_REPOSITORY OFF)
88 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
89 set(SOURCE_IS_GIT_REPOSITORY ON)
92 ########################################################################
93 # Check and warn if cache generated on a different host is being reused
94 ########################################################################
96 execute_process(COMMAND hostname
97 OUTPUT_VARIABLE TMP_HOSTNAME
98 OUTPUT_STRIP_TRAILING_WHITESPACE)
99 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
101 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
102 is being reused! This could lead to inconsitencies; therefore, it is
103 recommended to regenerate the cache!")
105 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
106 "Hostname of the machine where the cache was generated.")
109 ########################################################################
110 # Fix stupid flags on Windows
111 ########################################################################
112 SET(SHARED_LIBS_DEFAULT ON)
113 IF( WIN32 AND NOT CYGWIN)
114 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
115 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
116 SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows
117 # This makes windows.h not declare min/max as macros that would break
118 # C++ code using std::min/std::max.
119 add_definitions(-DNOMINMAX)
121 IF (GMX_PREFER_STATIC_LIBS)
122 #Only setting Debug and Release flags. Others configurations current not used.
123 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
124 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
125 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
126 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
127 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
128 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
129 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
130 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
133 #Workaround for cmake bug 13174. Replace deprecated options.
134 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
135 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
136 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
138 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
139 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
140 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
141 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
143 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
144 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
149 ########################################################################
150 # User input options #
151 ########################################################################
152 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
153 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
154 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
155 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
156 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
157 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
158 mark_as_advanced(GMX_POWERPC_INVSQRT)
159 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
160 mark_as_advanced(GMX_FAHCORE)
161 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
163 include(gmxDetectAcceleration)
164 if(NOT DEFINED GMX_CPU_ACCELERATION)
165 if(CMAKE_CROSSCOMPILING)
166 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
167 else(CMAKE_CROSSCOMPILING)
168 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
169 endif(CMAKE_CROSSCOMPILING)
170 endif(NOT DEFINED GMX_CPU_ACCELERATION)
172 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
173 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
175 set(GMX_FFT_LIBRARY "fftw3"
176 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
177 option(GMX_DISABLE_FFTW_MEASURE
178 "Do not optimize FFTW setups (not needed with SSE)" OFF)
179 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
180 set(GMX_QMMM_PROGRAM "none"
181 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
182 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
183 mark_as_advanced(GMX_BROKEN_CALLOC)
184 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
185 mark_as_advanced(GMX_MPI_IN_PLACE)
186 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
187 mark_as_advanced(GMX_LOAD_PLUGINS)
189 option(GMX_GPU "Enable GPU acceleration" ON)
190 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
192 option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY})
193 mark_as_advanced(GMX_GIT_VERSION_INFO)
195 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
197 option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON)
201 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static archives (not available on non-*nix platforms and it will only work if static versions of external dependencies are available and found)!" OFF)
202 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
205 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
206 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
208 ######################################################################
210 # these need ot be done early (before further tests).
211 #####################################################################
213 # cmake/Check{C,CXX}CompilerFlag.cmake are lifted from CMake git next
214 # branch (proposed for v2.8.9) to be able to detect invalid options
215 # with the Intel Compilers.
216 # Remove these files from the source tree when a CMake version that
217 # includes the features in question becomes required.
218 include(CheckCCompilerFlag)
219 include(CheckCXXCompilerFlag)
221 # OpenMP check must come before other CFLAGS!
225 #- only set linker flag, if user didn't set them manual
226 #- cmake on windows doesn't support linker flags passed to target_link_libraries
227 # (cmake treats /openmp as \openmp library file) and no openmp linker flags are needed
228 if(NOT (WIN32 AND NOT CYGWIN))
229 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP AND NOT APPLE)
230 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
231 set(OpenMP_SHARED_LINKER_FLAGS "")
233 if(NOT DEFINED OpenMP_LINKER_FLAGS)
234 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
236 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
237 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
243 "Compiler not supporting OpenMP. This might hurt your performance a lot, "
244 "in particular with GPUs. Try using a different compiler (Intel is good on x86) "
245 "if you can - for now we are proceeding by turning off OpenMP.")
246 set(GMX_OPENMP OFF CACHE STRING "Compiler does not support OpenMP." FORCE)
254 include(gmxGetCompilerVersion)
255 get_compiler_version()
257 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
258 # Detect here whether applying a workaround is needed and will apply it later
259 # on the affected files.
260 include(gmxGCC44O3BugWorkaround)
261 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
263 ########################################################################
264 # Set up binary and library suffixing
265 ########################################################################
266 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
267 set(GMX_LIBS_SUFFIX ""
268 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
269 if (GMX_DEFAULT_SUFFIX)
270 set(GMX_BINARY_SUFFIX "")
271 set(GMX_LIBS_SUFFIX "")
273 set(GMX_BINARY_SUFFIX "_mpi")
274 set(GMX_LIBS_SUFFIX "_mpi")
277 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
278 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
281 set (GMX_BINARY_SUFFIX "-openmm")
282 set (GMX_LIBS_SUFFIX "_openmm")
284 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
285 if (NOT SUFFIX_QUIETLY)
286 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
287 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
288 endif (NOT SUFFIX_QUIETLY)
289 else(GMX_DEFAULT_SUFFIX)
290 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
291 if (NOT SUFFIX_QUIETLY)
292 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
293 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
294 endif (NOT SUFFIX_QUIETLY)
295 endif(GMX_DEFAULT_SUFFIX)
296 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
300 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
302 if(GMX_SOFTWARE_INVSQRT)
303 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
304 endif(GMX_SOFTWARE_INVSQRT)
305 if(GMX_POWERPC_INVSQRT)
306 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
307 endif(GMX_POWERPC_INVSQRT)
309 ########################################################################
310 #Process MPI settings
311 ########################################################################
312 include(gmxManageMPI)
314 #######################################################################
315 # Check for options incompatible with OpenMM build #
316 #######################################################################
318 # we'll use the built-in fft to avoid unnecessary dependencies
319 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
320 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
321 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
322 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
323 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
326 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
329 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
330 set(GMX_THREAD_MPI OFF CACHE BOOL
331 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
332 endif(GMX_THREAD_MPI)
334 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
335 set(GMX_OPENMP OFF CACHE BOOL
336 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
338 if(GMX_SOFTWARE_INVSQRT)
339 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
340 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
341 endif(GMX_SOFTWARE_INVSQRT)
342 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
343 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
344 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
345 set(GMX_CPU_ACCELERATION "None" CACHE STRING
346 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
349 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
352 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
354 # mark as advanced the unused variables
355 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
356 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
358 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
359 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
363 ########################################################################
364 # Basic system tests (standard libraries, headers, functions, types) #
365 ########################################################################
366 include(CheckIncludeFiles)
367 include(CheckIncludeFileCXX)
368 check_include_files(unistd.h HAVE_UNISTD_H)
369 check_include_files(pwd.h HAVE_PWD_H)
370 check_include_files(pthread.h HAVE_PTHREAD_H)
371 check_include_files(dirent.h HAVE_DIRENT_H)
372 check_include_files(sys/time.h HAVE_SYS_TIME_H)
373 check_include_files(io.h HAVE_IO_H)
374 check_include_files(sched.h HAVE_SCHED_H)
376 check_include_files(regex.h HAVE_POSIX_REGEX)
377 check_include_file_cxx(regex HAVE_CXX11_REGEX)
378 # TODO: It could be nice to inform the user if no regex support is found,
379 # as selections won't be fully functional.
381 include(CheckFunctionExists)
382 check_function_exists(strdup HAVE_STRDUP)
383 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
384 check_function_exists(memalign HAVE_MEMALIGN)
385 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
386 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
387 check_function_exists(fsync HAVE_FSYNC)
388 check_function_exists(_fileno HAVE__FILENO)
389 check_function_exists(fileno HAVE_FILENO)
390 check_function_exists(_commit HAVE__COMMIT)
391 check_function_exists(lstat HAVE_LSTAT)
392 check_function_exists(sigaction HAVE_SIGACTION)
393 check_function_exists(sysconf HAVE_SYSCONF)
394 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
395 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
396 check_function_exists(rsqrt HAVE_RSQRT)
397 check_function_exists(rsqrtf HAVE_RSQRTF)
398 check_function_exists(sqrtf HAVE_SQRTF)
400 include(CheckLibraryExists)
401 check_library_exists(m sqrt "" HAVE_LIBM)
402 check_library_exists(m cbrt "" HAVE_CBRT)
405 include(CheckTypeSize)
407 check_type_size("int" SIZEOF_INT)
408 check_type_size("long int" SIZEOF_LONG_INT)
409 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
410 check_type_size("off_t" SIZEOF_OFF_T)
411 check_type_size("void *" SIZEOF_VOIDP)
413 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
415 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
416 set(GMX_64_BIT FALSE)
417 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
419 include(TestBigEndian)
420 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
425 ########################################################################
426 # Find external packages #
427 ########################################################################
429 if(GMX_PREFER_STATIC_LIBS)
430 # On Linux .a is the static library suffix, on Mac OS X .lib can also
431 # be used, so we'll add both to the preference list.
432 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
433 if(SHARED_LIBS_DEFAULT)
434 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
435 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
436 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
437 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
438 set(SHARED_LIBS_DEFAULT OFF)
443 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
445 option(GMX_XML "Use libxml2 to parse xml files" ON)
447 find_package(LibXml2)
450 include_directories(${LIBXML2_INCLUDE_DIR})
451 set(PKG_XML libxml-2.0)
452 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
456 option(GMX_GSL "Add support for gsl" OFF)
461 include_directories(${GSL_INCLUDE_DIR})
467 option(GMX_X11 "Use X window system" OFF)
470 # X11 includes/libraries are only set in the ngmx subdirectory!
477 set(THREAD_MPI_LIB thread_mpi)
479 tmpi_get_source_list(THREAD_MPI_SRC CXX)
480 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
483 tmpi_get_source_list(THREAD_MPI_SRC CXX NOMPI)
484 endif(GMX_THREAD_MPI)
487 set(CUDA_BUILD_EMULATION OFF)
488 find_package(CUDA 3.1 REQUIRED)
489 add_definitions(-DGMX_OPENMM)
490 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
491 set(CUDA_VERBOSE_BUILD ON)
499 message(WARNING "GPU acceleration is not available in double precision, disabled!")
500 set(GMX_GPU OFF CACHE BOOL "Enable GPU acceleration" FORCE)
506 # We support CUDA >=v3.2 on *nix, but <= v4.1 doesn't work with MSVC
508 find_package(CUDA 4.1)
510 find_package(CUDA 3.2)
513 if (NOT EXISTS ${CUDA_TOOLKIT_ROOT_DIR})
514 message(FATAL_ERROR "
515 mdrun supports native GPU acceleration on NVIDIA hardware with compute
516 capability >=2.0. This requires the NVIDIA CUDA library, which was not
517 found; the location can be hinted by setting CUDA_TOOLKIT_ROOT_DIR.
519 CPU or GPU acceleration can be selected at runtime, but if you are
520 sure you can not make use of GPU acceleration, disable it by setting
521 the CMake variable GMX_GPU=OFF.")
526 In order to use GPU acceleration efficiently, mdrun requires OpenMP multithreding.
527 Without OpenMP only a single CPU core per GPU can be used which is suboptimal.
528 Note that with MPI multiple processes can be forced to use a single GPU, but this
529 typically inefficient.")
532 include(gmxManageNvccConfig)
534 # Check whether we can use atomic operations needed for polling wait for GPU
535 # (to avoid the cudaStreamSynchronize + ECC bug).
536 # With thread-MPI testing atomics has already been carried out, but without
537 # thread-MPI we need to invoke the atomics test independently.
538 if (NOT GMX_THREAD_MPI)
539 set(TEST_TMPI_ATOMICS_ONLY ON CACHE INTERNAL
540 "Test only the atomic operations of thread-MPI.")
544 # we need this linker flag in case if we have ld >= 2.22 (typically with gcc 4.5+),
545 # but it's too cumbersome to check the ld version and the flag should not hurt
546 if(CMAKE_COMPILER_IS_GNUCC)
547 set(GROMACS_LINKER_FLAGS "-Wl,--add-needed ${GROMACS_LINKER_FLAGS}")
550 # annoyingly enough, FindCUDA leaves a few variables behind as non-advanced
551 mark_as_advanced(CUDA_BUILD_CUBIN CUDA_BUILD_EMULATION CUDA_SDK_ROOT_DIR CUDA_VERBOSE_BUILD)
555 find_library(ACCELERATE_FRAMEWORK Accelerate)
556 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
563 if(WIN32 AND NOT CYGWIN)
564 set(GMX_NATIVE_WINDOWS 1)
567 # only bother with finding git and using version.h if the source is a git repo
568 if(GMX_GIT_VERSION_INFO)
569 if (NOT SOURCE_IS_GIT_REPOSITORY)
571 "Cannot generate git version information from source tree not under git. "
572 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
574 # We need at least git v1.5.3 be able to parse git's date output. If not
575 # found or the version is too small, we can't generate version information.
578 # Find out the git version
579 if(GIT_FOUND AND NOT GIT_VERSION)
580 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
581 OUTPUT_VARIABLE _exec_out
582 OUTPUT_STRIP_TRAILING_WHITESPACE)
583 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
584 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
585 mark_as_advanced(GIT_VERSION)
588 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
590 "No compatible git version found (>= 1.5.3 required). "
591 "Won't be able to generate development version information. "
592 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
596 option(GMX_INTERNAL_BOOST "Use minimal internal version of boost" OFF)
597 if ( NOT GMX_INTERNAL_BOOST )
598 find_package( Boost 1.44.0 )
599 else ( NOT GMX_INTERNAL_BOOST )
600 set (Boost_FOUND FALSE)
601 endif( NOT GMX_INTERNAL_BOOST )
603 if(Boost_FOUND AND NOT Boost_VERSION VERSION_LESS "104400" )
604 include_directories(${Boost_INCLUDE_DIRS})
606 if(NOT BOOST_QUIETLY)
607 message("Boost >= 1.44 not found. Using minimal internal version. Not recommended if GROMACS is used as library!")
609 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
610 add_definitions( -DBOOST_NO_TYPEID ) #TYPEID not supported for minimal internal version (would add significant more code)
611 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
612 # (from share/template/)
613 # TODO: Reorder stuff such that INCL_INSTALL_DIR could be used here
614 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${GMX_INSTALL_PREFIX}include/gromacs/external/boost")
615 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
616 DESTINATION ${GMX_INSTALL_PREFIX}include/gromacs/external/boost
617 COMPONENT development)
619 set(BOOST_QUIETLY TRUE CACHE INTERNAL "")
622 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ON)
624 set(GMX_BUILD_UNITTESTS OFF)
625 endif (LIBXML2_FOUND)
626 mark_as_advanced(GMX_BUILD_UNITTESTS)
627 set(MEMORYCHECK_SUPPRESSIONS_FILE ${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp)
629 ########################################################################
630 # Generate development version info for cache
631 ########################################################################
632 # set(GEN_VERSION_INFO_INTERNAL "ON")
633 # include(gmxGenerateVersionString)
635 ########################################################################
636 # Our own GROMACS tests
637 ########################################################################
639 add_definitions( -DHAVE_CONFIG_H )
640 include_directories(${CMAKE_SOURCE_DIR}/src)
641 # Required for config.h, maybe should only be set in src/CMakeLists.txt
642 include_directories(${CMAKE_BINARY_DIR}/src)
643 # Required for gmx_header_config_gen.h to be found before installation
644 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
645 # Required for now to make old code compile
646 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
648 include(gmxTestInlineASM)
649 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
651 include(gmxSetBuildInformation)
652 gmx_set_build_information()
653 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
654 # The timestep counter headers do not include config.h
655 add_definitions(-DHAVE_RDTSCP)
656 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
658 include(gmxTestFloatFormat)
659 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
660 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
661 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
663 include(gmxTestLargeFiles)
664 gmx_test_large_files(GMX_LARGEFILES)
666 include(gmxTestSignal)
667 gmx_test_sigusr1(HAVE_SIGUSR1)
669 include(gmxTestInline)
670 gmx_test_inline(INLINE_KEYWORD)
672 include(gmxTestRestrict)
673 gmx_test_restrict(RESTRICT_KEYWORD)
675 include(gmxTestPipes)
676 gmx_test_pipes(HAVE_PIPES)
678 include(gmxTestIsfinite)
679 gmx_test_isfinite(HAVE_ISFINITE)
680 gmx_test__isfinite(HAVE__ISFINITE)
681 gmx_test__finite(HAVE__FINITE)
683 include(gmxTestCXX11)
684 gmx_test_cxx11(GMX_CXX11 CXX11_FLAG)
685 set(GROMACS_CXX_FLAGS "${CXX11_FLAG} ${GROMACS_CXX_FLAGS}")
686 if(CXX11_FLAG AND GMX_GPU)
687 #FIXME: add proper solution for progate all but cxx11 flag
688 set(CUDA_PROPAGATE_HOST_FLAGS no)
689 message(WARNING "Please manually add compiler flags to CUDA_NVCC_FLAGS. Automatic propogation temporary not working.")
693 gmx_test_xdr(GMX_SYSTEM_XDR)
694 if(NOT GMX_SYSTEM_XDR)
695 set(GMX_INTERNAL_XDR 1)
696 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
697 endif(NOT GMX_SYSTEM_XDR)
699 # Process nonbonded accelerated kernels settings
700 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
701 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
703 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
705 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
706 if(NOT GNU_SSE2_CFLAG)
707 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
708 endif(NOT GNU_SSE2_CFLAG)
710 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
711 if(NOT GNU_SSE2_CXXFLAG)
712 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
713 endif(NOT GNU_SSE2_CXXFLAG)
715 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
717 # Only test the include after we have tried to add the correct flag for SSE2 support
718 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
720 if(NOT HAVE_EMMINTRIN_H)
721 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
722 endif(NOT HAVE_EMMINTRIN_H)
724 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
725 # The user should not be able to set this orthogonally to the acceleration
727 if (NOT ACCELERATION_QUIETLY)
728 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
731 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
733 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
734 if (NOT GNU_SSE4_CFLAG)
735 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
736 endif(NOT GNU_SSE4_CFLAG)
737 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
738 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
739 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
740 # intrinsics when SSE2 support is enabled, so we try that instead.
741 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
742 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
744 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
745 if (NOT GNU_SSE4_CXXFLAG)
746 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
747 endif(NOT GNU_SSE4_CXXFLAG)
748 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
749 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 for slightly lower performance.")
750 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
751 # intrinsics when SSE2 support is enabled, so we try that instead.
752 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
753 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
755 # This must come after we have added the -msse4.1 flag on some platforms.
756 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
758 if(NOT HAVE_SMMINTRIN_H)
759 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
760 endif(NOT HAVE_SMMINTRIN_H)
762 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
763 # The user should not be able to set this orthogonally to the acceleration
764 set(GMX_X86_SSE4_1 1)
766 if (NOT ACCELERATION_QUIETLY)
767 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
770 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
772 # Set the AVX compiler flag for both these choices!
774 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
775 if (NOT GNU_AVX_CFLAG)
776 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
777 endif (NOT GNU_AVX_CFLAG)
778 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
779 message(WARNING "No C AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
780 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
782 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
783 if (NOT GNU_AVX_CXXFLAG)
784 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
785 endif (NOT GNU_AVX_CXXFLAG)
786 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
787 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
788 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
790 # Set the FMA4 flags (MSVC doesn't require any)
791 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
792 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" GROMACS_C_FLAGS)
793 if (NOT GNU_FMA_CFLAG)
794 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or disable AVX_128_FMA for much lower performance.")
795 endif(NOT GNU_FMA_CFLAG)
796 if (CMAKE_CXX_COMPILER_LOADED)
797 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" GROMACS_CXX_FLAGS)
798 if (NOT GNU_FMA_CXXFLAG)
799 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or disable AVX_128_FMA for much lower performance.")
800 endif (NOT GNU_FMA_CXXFLAG)
804 # Only test the header after we have tried to add the flag for AVX support
805 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
807 if(NOT HAVE_IMMINTRIN_H)
808 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
809 endif(NOT HAVE_IMMINTRIN_H)
811 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
812 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
813 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
814 COMPILE_DEFINITIONS "${GROMACS_C_FLAGS}")
816 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
820 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
821 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
822 check_include_file(intrin.h HAVE_INTRIN_H ${GROMACS_C_FLAGS})
824 # The user should not be able to set this orthogonally to the acceleration
825 set(GMX_X86_SSE4_1 1)
828 # But just enable one of the choices internally...
829 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
830 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
831 set(GMX_X86_AVX_128_FMA 1)
832 if (NOT ACCELERATION_QUIETLY)
833 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
836 # If we are not doing AVX_128, it must be AVX_256...
837 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
838 set(GMX_X86_AVX_256 1)
839 if (NOT ACCELERATION_QUIETLY)
840 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
844 elseif(${GMX_CPU_ACCELERATION} STREQUAL "FORTRAN")
846 # Fortran is temporarily disabled while we push in nbNxN kernels.
847 # We need to fake it a bit here to avoid jenkins build errors!
848 # add_definitions(-DGMX_FORTRAN)
850 elseif(${GMX_CPU_ACCELERATION} STREQUAL "BLUEGENE")
851 # GMX_CPU_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
852 if (NOT ACCELERATION_QUIETLY)
853 message(STATUS "Configuring for BlueGene")
856 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
857 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
858 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
859 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
860 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
861 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
862 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
863 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
864 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
865 # Access to /etc/passwd is not available on the back end of BlueGene,
866 # despite being detected by CMake. This can cause linker warnings
867 # about harmless things in src/gmxlib/string2.h.
869 # The automatic testing for endianness does not work for the BlueGene cross-compiler
870 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
871 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
872 elseif(${GMX_CPU_ACCELERATION} STREQUAL "POWER6")
874 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
875 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
876 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
877 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
878 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
879 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
881 if(GMX_FORTRAN OR GMX_POWER6)
883 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).")
884 endif(GMX_THREAD_MPI)
885 enable_language(Fortran)
886 include(FortranCInterface)
887 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
888 if(extra_under_score)
890 endif(extra_under_score)
892 set(prefix "${prefix} ##")
895 set(suffix "## ${suffix}")
897 set(extrasuffix "${suffix}${extrasuffix}")
901 # Don't know if this is needed, but it can't hurt
902 set(extrasuffix "## ${extrasuffix}")
907 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
908 # The underscored versions are not currently used.
909 #set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
911 set(F77_FUNCDEF "${prefix} name ${suffix}")
912 #set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
914 else(GMX_FORTRAN OR GMX_POWER6)
915 set(F77_FUNCDEF "name ## _")
916 #set(F77_FUNCDEF_ "name ## _")
917 endif(GMX_FORTRAN OR GMX_POWER6)
919 # Process QM/MM Settings
920 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
921 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
922 set(GMX_QMMM_GAUSSIAN 1)
923 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
924 set(GMX_QMMM_MOPAC 1)
925 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
926 set(GMX_QMMM_GAMESS 1)
927 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
929 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
931 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
932 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
933 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
935 # Process FFT library settings - if not OpenMM build
936 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
939 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
945 find_package(FFTW COMPONENTS ${FFTW})
946 string(TOUPPER "${FFTW}" FFTW)
947 set(PKG_FFT "${${FFTW}_PKG}")
948 include_directories(${${FFTW}_INCLUDE_DIRS})
949 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
950 if(NOT ${FFTW}_FOUND)
951 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)!")
952 endif(NOT ${FFTW}_FOUND)
956 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
957 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
958 endif (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
960 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
961 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
962 find_package(MKL REQUIRED)
963 include_directories(${MKL_INCLUDE_DIR})
964 set(FFT_LIBRARIES ${MKL_LIBRARIES})
965 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
970 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
971 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
972 # set(GMX_FFT_ACML 1)
973 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
974 MESSAGE(STATUS "Using internal FFT library - fftpack")
975 set(GMX_FFT_FFTPACK 1)
976 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
977 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
978 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
980 # enable threaded fftw3 if we've found it
981 if(FFTW3_THREADS OR FFTW3F_THREADS)
982 add_definitions(-DFFT5D_FFTW_THREADS)
985 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
986 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
987 # MKL has BLAS/LAPACK routines
988 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
989 if(GMX_EXTERNAL_BLAS)
991 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
993 set(BLAS_FIND_QUIETLY ON)
996 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
998 MESSAGE(STATUS "Using internal BLAS library")
999 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
1001 endif(GMX_BLAS_USER)
1002 endif(GMX_EXTERNAL_BLAS)
1003 if(GMX_EXTERNAL_LAPACK)
1004 if (GMX_LAPACK_USER)
1005 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
1006 else(GMX_LAPACK_USER)
1007 set(LAPACK_FIND_QUIETLY ON)
1008 find_package(LAPACK)
1010 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
1012 MESSAGE(STATUS "Using internal LAPACK library")
1013 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
1015 endif(GMX_LAPACK_USER)
1016 endif(GMX_EXTERNAL_LAPACK)
1018 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1019 mark_as_advanced(GMX_EXTERNAL_BLAS)
1021 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1023 if(GMX_LOAD_PLUGINS)
1024 if(CYGWIN OR NOT WIN32)
1025 # Native Windows does not have, nor need dlopen
1026 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1027 include(gmxTestdlopen)
1028 gmx_test_dlopen(HAVE_DLOPEN)
1031 # so, should we use plug-ins?
1032 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1035 "Found the ability to use plug-ins when building shared libaries, "
1036 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1039 if(NOT GMX_VMD_PLUGIN_PATH)
1042 set(GMX_USE_PLUGINS ON)
1043 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1044 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1048 endif(GMX_LOAD_PLUGINS)
1049 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1051 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1052 if(NOT CMAKE_CROSSCOMPILING)
1053 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1055 message(STATUS "Building the man pages is not available when "
1056 "cross-compiling the developer version from git")
1059 #make sure source package contains all man pages
1060 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1061 message(FATAL_ERROR "Man pages are missing from source package.")
1064 mark_as_advanced(GMX_BUILD_MANPAGES)
1066 # Math and thread libraries must often come after all others when linking...
1068 list(APPEND GMX_EXTRA_LIBRARIES m)
1072 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1073 "Path to swindirect.h")
1074 include_directories(${COREWRAP_INCLUDE_DIR})
1077 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1078 # these are set after everything else
1079 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1080 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1082 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1083 "Flags used by the compiler during all build types" FORCE)
1084 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1085 "Flags used by the compiler during all build types" FORCE)
1086 set(CMAKE_EXE_LINKER_FLAGS
1087 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1088 CACHE STRING "Linker flags for creating executables" FORCE)
1089 set(CMAKE_SHARED_LINKER_FLAGS
1090 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1091 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1092 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1095 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1096 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1097 unset(OpenMP_C_FLAGS CACHE)
1098 unset(OpenMP_CXX_FLAGS CACHE)
1100 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
1101 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
1103 ######################################
1104 # Output compiler and CFLAGS used
1105 ######################################
1106 execute_process(COMMAND ${CMAKE_C_COMPILER} --version RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1107 #try executing just the compiler command if that failed...
1109 execute_process(COMMAND ${CMAKE_C_COMPILER} RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
1111 string(LENGTH "${CC_VERSION}" len)
1113 string(REGEX MATCH "[^\n]+" CC_VERSION "${CC_VERSION}")
1116 set(BUILD_COMPILER "@CMAKE_C_COMPILER@ @CMAKE_C_COMPILER_ID@ @CC_VERSION@")
1117 set(BUILD_CFLAGS "@CMAKE_C_FLAGS@")
1118 if(CMAKE_BUILD_TYPE STREQUAL "Debug")
1119 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_DEBUG@")
1120 elseif(CMAKE_BUILD_TYPE STREQUAL "Release")
1121 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELEASE@")
1122 elseif(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")
1123 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_MINSIZEREL@")
1124 elseif(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo")
1125 set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELWITHDEBINFO@")
1129 ########################################################################
1130 # Specify install locations and which subdirectories to process #
1131 ########################################################################
1132 if ( NOT DEFINED GMXLIB )
1135 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1136 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1137 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1138 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1139 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1141 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1143 ##################################################################
1144 # Shared library settings
1145 ##################################################################
1146 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1147 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1148 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1149 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1150 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1152 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
1153 set(CMAKE_INSTALL_NAME_DIR "@rpath")
1154 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../lib")
1156 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
1160 #COPYING file: Only necessary for binary distributions.
1161 #Simpler to always install.
1162 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1164 add_subdirectory(doxygen)
1165 add_subdirectory(share)
1166 add_subdirectory(src)
1167 add_subdirectory(scripts)
1169 #######################
1171 #######################
1173 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1174 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1176 ###########################
1177 ADD_CUSTOM_TARGET(uninstall
1178 "${CMAKE_COMMAND}" -P
1179 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1180 ###########################
1183 ########################################################################
1185 ########################################################################
1188 mark_as_advanced(BUILD_TESTING)
1191 add_subdirectory(tests)