2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2012, by the GROMACS development team, led by
5 # David van der Spoel, Berk Hess, Erik Lindahl, and including many
6 # others, as listed in the AUTHORS file in the top-level source
7 # directory and at http://www.gromacs.org.
9 # GROMACS is free software; you can redistribute it and/or
10 # modify it under the terms of the GNU Lesser General Public License
11 # as published by the Free Software Foundation; either version 2.1
12 # of the License, or (at your option) any later version.
14 # GROMACS is distributed in the hope that it will be useful,
15 # but WITHOUT ANY WARRANTY; without even the implied warranty of
16 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 # Lesser General Public License for more details.
19 # You should have received a copy of the GNU Lesser General Public
20 # License along with GROMACS; if not, see
21 # http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 # If you want to redistribute modifications to GROMACS, please
25 # consider that scientific software is very special. Version
26 # control is crucial - bugs must be traceable. We will be happy to
27 # consider code for inclusion in the official distribution, but
28 # derived work must not be called official GROMACS. Details are found
29 # in the README & COPYING files - if they are missing, get the
30 # official version at http://www.gromacs.org.
32 # To help us fund GROMACS development, we humbly ask that you cite
33 # the research papers on the package. Check out http://www.gromacs.org.
35 cmake_minimum_required(VERSION 2.8)
36 # Keep CMake suitably quiet on Cygwin
37 set(CMAKE_LEGACY_CYGWIN_WIN32 0) # Remove when CMake >= 2.8.4 is required
39 # Allows CPack to act differently for normal tools and mdrun (e.g. because of MPI)
40 set(CPACK_COMPONENT_GROUP_TOOLS_DESCRIPTION "All GROMACS executable tools")
41 set(CPACK_COMPONENT_GROUP_MDRUN_DESCRIPTION "GROMACS executable for running simulations")
43 # CMake modules/macros are in a subdirectory to keep this file cleaner
44 # This needs to be set before project() in order to pick up toolchain files
45 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
49 mark_as_advanced(DART_ROOT)
51 # PROJECT_VERSION should have the following structure:
52 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
54 # The "-dev" suffix is important to keep because it makes possible to distinguish
55 # between a build from official release and a build from git release branch on a
56 # machine with no git.
58 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
59 set(PROJECT_VERSION "4.6-beta3-dev")
60 set(CUSTOM_VERSION_STRING ""
61 CACHE STRING "Custom version string (if empty, use hard-coded default)")
62 mark_as_advanced(CUSTOM_VERSION_STRING)
63 if (CUSTOM_VERSION_STRING)
64 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
65 endif (CUSTOM_VERSION_STRING)
67 # It is a bit irritating, but this has to be set separately for now!
68 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
69 SET(CPACK_PACKAGE_VERSION_MINOR "6")
70 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
72 # The numerical gromacs version. It is 40600 for 4.6.0.
73 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
75 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
76 if(CPACK_PACKAGE_VERSION_PATCH)
78 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
81 # The API version tracks the numerical Gromacs version (for now).
82 # It is potentially different from the Gromacs version in the future, if
83 # the programs/libraries diverge from the presumably more stable API.
84 # The #define GMX_API_VERSION in version.h is set to this value to
85 # provide backward compatibility of software written against the Gromacs API.
86 set(API_VERSION ${NUM_VERSION})
88 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
89 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
92 include(gmxBuildTypeReference)
94 if(NOT CMAKE_BUILD_TYPE)
95 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
96 endif(NOT CMAKE_BUILD_TYPE)
100 set(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.")
101 mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH)
103 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
104 set(CPACK_PACKAGE_VENDOR "gromacs.org")
105 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
106 if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
107 set(CPACK_SET_DESTDIR "ON")
109 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
110 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
111 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
112 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
113 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
114 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
115 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
116 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
118 #must come after all cpack settings!
121 ########################################################################
122 # Check and warn if cache generated on a different host is being reused
123 ########################################################################
125 execute_process(COMMAND hostname
126 OUTPUT_VARIABLE TMP_HOSTNAME
127 OUTPUT_STRIP_TRAILING_WHITESPACE)
128 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
130 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
131 is being reused! This could lead to inconsitencies; therefore, it is
132 recommended to regenerate the cache!")
134 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
135 "Hostname of the machine where the cache was generated.")
138 ########################################################################
139 # User input options - enable C++ - before any CXX flags are changed #
140 ########################################################################
142 # decide on GPU settings based on user-settings and GPU/CUDA detection
143 include(gmxManageGPU)
145 # TODO: move OpenMM to contrib
146 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (not fully supported)" OFF)
147 mark_as_advanced(GMX_OPENMM)
149 option(GMX_FORCE_CXX "Enable C++ compilation even if not necessary" OFF)
150 mark_as_advanced(GMX_FORCE_CXX)
152 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
153 mark_as_advanced(GMX_COOL_QUOTES)
155 if(GMX_GPU OR GMX_OPENMM OR GMX_FORCE_CXX)
158 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
160 ########################################################################
161 # User input options #
162 ########################################################################
163 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
164 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
165 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
166 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
167 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
168 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
169 mark_as_advanced(GMX_FAHCORE)
171 include(gmxDetectAcceleration)
172 if(NOT DEFINED GMX_CPU_ACCELERATION)
173 if(CMAKE_CROSSCOMPILING)
174 if("${CMAKE_SYSTEM_NAME}" MATCHES "BlueGeneQ")
175 set(GMX_SUGGESTED_CPU_ACCELERATION "IBM_QPX")
177 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
179 else(CMAKE_CROSSCOMPILING)
180 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
181 endif(CMAKE_CROSSCOMPILING)
182 endif(NOT DEFINED GMX_CPU_ACCELERATION)
184 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
185 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX")
187 set(GMX_FFT_LIBRARY "fftw3"
188 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
189 option(GMX_BUILD_OWN_FFTW "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack." OFF)
190 mark_as_advanced(GMX_BUILD_OWN_FFTW)
191 option(GMX_DISABLE_FFTW_MEASURE
192 "Do not optimize FFTW setups (not needed with SSE)" OFF)
193 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
194 set(GMX_QMMM_PROGRAM "none"
195 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
196 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
197 mark_as_advanced(GMX_BROKEN_CALLOC)
198 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
199 mark_as_advanced(GMX_MPI_IN_PLACE)
200 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
201 mark_as_advanced(GMX_LOAD_PLUGINS)
203 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
205 option(USE_VERSION_H "Generate development version string/information" ON)
206 mark_as_advanced(USE_VERSION_H)
208 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)
211 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)
212 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
215 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
216 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
218 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
219 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
221 ######################################################################
223 # These need to be done early (before further tests).
224 #####################################################################
226 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
227 # are used with permission from CMake v2.8.9 so that GROMACS can detect
228 # invalid options with the Intel Compilers.
229 # These files should be removed from the source tree when a CMake version that
230 # includes the features in question becomes required for building GROMACS.
231 include(CheckCCompilerFlag)
232 if(CMAKE_CXX_COMPILER_LOADED)
233 include(CheckCXXCompilerFlag)
236 # First exclude compilers known to not work with OpenMP although claim to support it:
237 # gcc 4.2.1 and gcc-llvm 4.2.1 (also claims to be 4.2.1) on Mac OS X
238 # This fixes redmine 900 and needs to run before OpenMP flags are set below.
239 message("CMAKE_COMPILER_IS_GNUCC: ${CMAKE_COMPILER_IS_GNUCC}")
240 if (CMAKE_SYSTEM_NAME STREQUAL "Darwin" AND
241 CMAKE_COMPILER_IS_GNUCC AND C_COMPILER_VERSION VERSION_LESS 4.3)
242 message(STATUS "OpenMP multithreading not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled")
243 set(GMX_OPENMP OFF CACHE BOOL
244 "OpenMP multithreading not not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled!" FORCE)
247 # OpenMP check must come before other CFLAGS!
251 # CMake on Windows doesn't support linker flags passed to target_link_libraries
252 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
253 if(NOT (WIN32 AND NOT CYGWIN))
254 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
255 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
256 set(OpenMP_SHARED_LINKER_FLAGS "")
258 # Only set a linker flag if the user didn't set them manually
259 if(NOT DEFINED OpenMP_LINKER_FLAGS)
260 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
262 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
263 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
269 "The compiler you are using does not support OpenMP parallelism. This might hurt your performance a lot, in particular with GPUs. Try using a more recent version, or a different compiler. For now, we are proceeding by turning off OpenMP.")
270 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
278 include(gmxGetCompilerInfo)
279 get_compiler_version()
281 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
282 # Detect here whether applying a workaround is needed and will apply it later
283 # on the affected files.
284 include(gmxGCC44O3BugWorkaround)
285 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
287 # clang 3.0 is buggy for some unknown reason detected during adding
288 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
289 # that is, we should replace these tests with a compiler feature test,
290 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
292 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
293 # the compiler version for us. So we need a manual check for clang 3.0.
294 include(gmxDetectClang30)
295 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
296 if(COMPILER_IS_CLANG_3_0)
297 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
300 if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
301 message(WARNING "All tested PGI compiler versions (up to 12.9.0) generate binaries which produce incorrect results, or even fail to compile Gromacs. Highly recommended to use a different compiler. If you choose to use PGI, make sure to run the regressiontests.")
304 ########################################################################
305 # Set up binary and library suffixing
306 ########################################################################
307 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
308 set(GMX_LIBS_SUFFIX ""
309 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
310 if (GMX_DEFAULT_SUFFIX)
311 set(GMX_BINARY_SUFFIX "")
312 set(GMX_LIBS_SUFFIX "")
314 set(GMX_BINARY_SUFFIX "_mpi")
315 set(GMX_LIBS_SUFFIX "_mpi")
318 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
319 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
322 set (GMX_BINARY_SUFFIX "-openmm")
323 set (GMX_LIBS_SUFFIX "_openmm")
325 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
326 if (NOT SUFFIX_QUIETLY)
327 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
328 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
329 endif (NOT SUFFIX_QUIETLY)
330 else(GMX_DEFAULT_SUFFIX)
331 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
332 if (NOT SUFFIX_QUIETLY)
333 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
334 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
335 endif (NOT SUFFIX_QUIETLY)
336 endif(GMX_DEFAULT_SUFFIX)
337 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
341 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
343 if(GMX_SOFTWARE_INVSQRT)
344 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
345 endif(GMX_SOFTWARE_INVSQRT)
347 #######################################################################
348 # Check for options incompatible with OpenMM build #
349 #######################################################################
351 # we'll use the built-in fft to avoid unnecessary dependencies
352 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
353 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
354 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
355 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
356 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
359 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
362 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
363 set(GMX_THREAD_MPI OFF CACHE BOOL
364 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
365 endif(GMX_THREAD_MPI)
367 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
368 set(GMX_OPENMP OFF CACHE BOOL
369 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
371 if(GMX_SOFTWARE_INVSQRT)
372 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
373 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
374 endif(GMX_SOFTWARE_INVSQRT)
375 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
376 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
377 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
378 set(GMX_CPU_ACCELERATION "None" CACHE STRING
379 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
382 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
385 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
387 # mark as advanced the unused variables
388 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
389 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
391 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
392 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
396 ########################################################################
397 # Basic system tests (standard libraries, headers, functions, types) #
398 ########################################################################
399 include(CheckIncludeFiles)
400 check_include_files(string.h HAVE_STRING_H)
401 check_include_files(math.h HAVE_MATH_H)
402 check_include_files(limits.h HAVE_LIMITS_H)
403 check_include_files(memory.h HAVE_MEMORY_H)
404 check_include_files(unistd.h HAVE_UNISTD_H)
405 check_include_files(direct.h HAVE_DIRECT_H)
406 check_include_files(pwd.h HAVE_PWD_H)
407 check_include_files(stdint.h HAVE_STDINT_H)
408 check_include_files(stdlib.h HAVE_STDLIB_H)
409 check_include_files(pthread.h HAVE_PTHREAD_H)
410 check_include_files(dirent.h HAVE_DIRENT_H)
411 check_include_files(inttypes.h HAVE_INTTYPES_H)
412 check_include_files(regex.h HAVE_REGEX_H)
413 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
414 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
415 check_include_files(sys/time.h HAVE_SYS_TIME_H)
416 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
417 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
418 check_include_files(io.h HAVE_IO_H)
419 check_include_files(sched.h HAVE_SCHED_H)
421 include(CheckFunctionExists)
422 check_function_exists(strcasecmp HAVE_STRCASECMP)
423 check_function_exists(strdup HAVE_STRDUP)
424 check_function_exists(vprintf HAVE_VPRINTF)
425 check_function_exists(memcmp HAVE_MEMCMP)
426 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
427 check_function_exists(memalign HAVE_MEMALIGN)
428 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
429 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
430 check_function_exists(isnan HAVE_ISNAN)
431 check_function_exists(_isnan HAVE__ISNAN)
432 check_function_exists(fsync HAVE_FSYNC)
433 check_function_exists(_fileno HAVE__FILENO)
434 check_function_exists(fileno HAVE_FILENO)
435 check_function_exists(_commit HAVE__COMMIT)
436 check_function_exists(sigaction HAVE_SIGACTION)
437 check_function_exists(sysconf HAVE_SYSCONF)
438 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
439 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
440 check_function_exists(rsqrt HAVE_RSQRT)
441 check_function_exists(rsqrtf HAVE_RSQRTF)
442 check_function_exists(sqrtf HAVE_SQRTF)
444 include(CheckLibraryExists)
445 check_library_exists(m sqrt "" HAVE_LIBM)
446 check_library_exists(m cbrt "" HAVE_CBRT)
449 include(CheckTypeSize)
451 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
452 check_type_size("int" SIZEOF_INT)
453 check_type_size("long int" SIZEOF_LONG_INT)
454 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
455 check_type_size("off_t" SIZEOF_OFF_T)
456 check_type_size("void *" SIZEOF_VOIDP)
458 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
460 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
461 set(GMX_64_BIT FALSE)
462 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
464 # Check for some basic types that we *need*, so set these to int if they are not present
465 check_type_size(uid_t uid_t)
472 check_type_size(gid_t gid_t)
479 check_type_size(size_t size_t)
486 check_type_size(off_t off_t)
493 include(TestBigEndian)
494 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
497 if(APPLE OR CYGWIN OR ${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD")
498 # Maybe Solaris should be here? Patch this if you know!
499 SET(SHARED_LIBS_DEFAULT ON)
500 elseif(WIN32 OR ${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
501 # Support for shared libs on native Windows is a bit new. Its
502 # default might change later if/when we sort things out. Also,
503 # Cray should go here. What variable value can detect it?
504 SET(SHARED_LIBS_DEFAULT OFF)
506 message(STATUS "Defaulting to building static libraries")
507 SET(SHARED_LIBS_DEFAULT OFF)
510 # Management of GROMACS options for specific toolchains should go
511 # here. Because the initial settings for some of the main options have
512 # already happened, but things like library detection and MPI compiler
513 # feature detection have not, the docstrings for any over-rides of
514 # GROMACS defaults or user settings will make sense. Also, any
515 # toolchain-related reasons for choosing whether to detect various
516 # things can be sorted out now, before the detection takes place.
517 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
518 include(gmxManageBlueGene)
521 if(UNIX AND GMX_PREFER_STATIC_LIBS AND SHARED_LIBS_DEFAULT)
522 if(BUILD_SHARED_LIBS)
523 # Warn the user about the combination. But don't overwrite the request.
524 message(WARNING "Searching for static libraries requested, and building shared Gromacs libraries requested. This might cause problems linking later.")
525 elseif(NOT DEFINED BUILD_SHARED_LIBS)
526 # Change default to OFF. Don't warn if it's already off.
527 message(WARNING "Searching for static libraries requested, so the GROMACS libraries will also be built statically (BUILD_SHARED_LIBS=OFF)")
528 set(SHARED_LIBS_DEFAULT OFF)
532 # By now, all tool chains should have spoken up if they care about
533 # the setting of SHARED_LIBS_DEFAULT.
534 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI, or on some HPC systems)" ${SHARED_LIBS_DEFAULT})
536 ########################################################################
537 #Process MPI settings
538 ########################################################################
539 include(gmxManageMPI)
541 ########################################################################
542 # Find external packages #
543 ########################################################################
544 if(UNIX AND GMX_PREFER_STATIC_LIBS)
545 # On Linux .a is the static library suffix, on Mac OS X .lib can also
546 # be used, so we'll add both to the preference list.
547 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
550 IF( WIN32 AND NOT CYGWIN)
551 if (NOT BUILD_SHARED_LIBS)
552 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
553 if(NOT GMX_PREFER_STATIC_LIBS)
554 message(WARNING "Shared system libraries requested, and static Gromacs libraries requested.")
557 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" OFF)
558 if(GMX_PREFER_STATIC_LIBS)
559 #this combination segfaults (illigal passing of file handles)
560 message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
562 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
563 set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
565 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
567 IF (GMX_PREFER_STATIC_LIBS)
568 #Only setting Debug and Release flags. Others configurations are current not used.
569 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
570 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
571 if(CMAKE_CXX_COMPILER_LOADED)
572 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
573 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
576 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
577 if(BUILD_SHARED_LIBS) #not sure why incremental building with shared libs doesn't work
578 STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
583 option(GMX_GSL "Add support for gsl" OFF)
588 include_directories(${GSL_INCLUDE_DIR})
594 option(GMX_X11 "Use X window system" OFF)
597 # X11 includes/libraries are only set in the ngmx subdirectory!
604 set(THREAD_MPI_LIB thread_mpi)
606 tmpi_get_source_list(THREAD_MPI_SRC)
607 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
610 tmpi_get_source_list(THREAD_MPI_SRC NOMPI)
611 endif(GMX_THREAD_MPI)
614 set(CUDA_BUILD_EMULATION OFF)
615 find_package(CUDA 3.1 REQUIRED)
616 add_definitions(-DGMX_OPENMM)
617 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
618 set(CUDA_VERBOSE_BUILD ON)
624 # now that we have detected the dependencies, do the second configure pass
629 find_library(ACCELERATE_FRAMEWORK Accelerate)
630 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
637 if(WIN32 AND NOT CYGWIN)
638 set(GMX_NATIVE_WINDOWS 1)
641 # only bother with finding git and using version.h if the source is a git repo
642 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
644 # We need at least git v1.5.3 be able to parse git's date output. If not
645 # found or the version is too small, we can't generate version information.
648 # Find out the git version
649 if(GIT_FOUND AND NOT GIT_VERSION)
650 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
651 OUTPUT_VARIABLE _exec_out
652 OUTPUT_STRIP_TRAILING_WHITESPACE)
653 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
654 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
655 mark_as_advanced(GIT_VERSION)
658 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
659 message("No compatible git version found, won't be able to generate proper development version information.")
660 set(USE_VERSION_H OFF)
664 set(USE_VERSION_H OFF)
667 ########################################################################
668 # Generate development version info for cache
669 ########################################################################
670 # set(GEN_VERSION_INFO_INTERNAL "ON")
671 # include(gmxGenerateVersionString)
673 ########################################################################
674 # Our own GROMACS tests
675 ########################################################################
677 add_definitions( -DHAVE_CONFIG_H )
678 include_directories(${CMAKE_BINARY_DIR}/src)
679 include_directories(${CMAKE_BINARY_DIR}/include)
680 include_directories(${CMAKE_SOURCE_DIR}/include)
682 include(gmxTestInlineASM)
683 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
685 include(gmxSetBuildInformation)
686 gmx_set_build_information()
687 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
688 # The timestep counter headers do not include config.h
689 add_definitions(-DHAVE_RDTSCP)
690 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
692 include(gmxTestFloatFormat)
693 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
694 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
695 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
697 include(gmxTestLargeFiles)
698 gmx_test_large_files(GMX_LARGEFILES)
700 include(gmxTestSignal)
701 gmx_test_sigusr1(HAVE_SIGUSR1)
703 include(gmxTestInline)
704 gmx_test_inline(INLINE_KEYWORD)
706 include(gmxTestRestrict)
707 gmx_test_restrict(RESTRICT_KEYWORD)
709 include(gmxTestPipes)
710 gmx_test_pipes(HAVE_PIPES)
712 include(gmxTestIsfinite)
713 gmx_test_isfinite(HAVE_ISFINITE)
714 gmx_test__isfinite(HAVE__ISFINITE)
715 gmx_test__finite(HAVE__FINITE)
718 gmx_test_xdr(GMX_SYSTEM_XDR)
719 if(NOT GMX_SYSTEM_XDR)
720 set(GMX_INTERNAL_XDR 1)
721 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
722 endif(NOT GMX_SYSTEM_XDR)
724 # include avx test source, used if the AVX flags are set below
725 include(gmxTestAVXMaskload)
727 # Process nonbonded accelerated kernels settings
728 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
729 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
731 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
733 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
734 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
735 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
736 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
738 if (CMAKE_CXX_COMPILER_LOADED)
739 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
740 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
741 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
742 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
745 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
747 # Only test the include after we have tried to add the correct flag for SSE2 support
748 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
750 if(NOT HAVE_EMMINTRIN_H)
751 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
752 endif(NOT HAVE_EMMINTRIN_H)
754 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
755 # The user should not be able to set this orthogonally to the acceleration
757 if (NOT ACCELERATION_QUIETLY)
758 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
761 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
763 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
764 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
765 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
766 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
767 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
768 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
769 # intrinsics when SSE2 support is enabled, so we try that instead first.
770 if (GMX_NATIVE_WINDOWS)
771 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
772 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
774 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
776 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
778 if (CMAKE_CXX_COMPILER_LOADED)
779 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
780 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
781 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
782 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
783 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
784 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
785 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
786 # intrinsics when SSE2 support is enabled, so we try that instead.
787 if (GMX_NATIVE_WINDOWS)
788 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
790 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
793 # This must come after we have added the -msse4.1 flag on some platforms.
794 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
796 if(NOT HAVE_SMMINTRIN_H)
797 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
798 endif(NOT HAVE_SMMINTRIN_H)
800 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
801 # The user should not be able to set this orthogonally to the acceleration
802 set(GMX_X86_SSE4_1 1)
804 if (NOT ACCELERATION_QUIETLY)
805 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
808 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
810 # Set the AVX compiler flag for both these choices!
812 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
813 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
814 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
815 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
816 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
817 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
818 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
820 if (CMAKE_CXX_COMPILER_LOADED)
821 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
822 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
823 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
824 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
825 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
826 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
827 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
830 # Set the FMA4 flags (MSVC doesn't require any)
831 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
832 if (${CMAKE_COMPILER_ID} MATCHES "Clang")
833 message(FATAL_ERROR "Clang up to at least version 3.2 produces incorrect code for AVX_128_FMA. Sorry, but you will have to select a different compiler or acceleration.")
835 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
836 if (NOT GNU_FMA_CFLAG)
837 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
838 endif(NOT GNU_FMA_CFLAG)
839 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
840 # No big deal if we do not have xop, so no point yelling warnings about it.
841 if (CMAKE_CXX_COMPILER_LOADED)
842 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
843 if (NOT GNU_FMA_CXXFLAG)
844 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
845 endif (NOT GNU_FMA_CXXFLAG)
846 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
847 # No big deal if we do not have xop, so no point yelling warnings about it.
851 # Only test the header after we have tried to add the flag for AVX support
852 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
854 if(NOT HAVE_IMMINTRIN_H)
855 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
856 endif(NOT HAVE_IMMINTRIN_H)
858 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
859 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
860 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
861 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
863 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
867 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
868 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
869 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
871 # The user should not be able to set this orthogonally to the acceleration
872 set(GMX_X86_SSE4_1 1)
875 # But just enable one of the choices internally...
876 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
877 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
878 set(GMX_X86_AVX_128_FMA 1)
879 if (NOT ACCELERATION_QUIETLY)
880 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
883 # If we are not doing AVX_128, it must be AVX_256...
884 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
885 set(GMX_X86_AVX_256 1)
886 if (NOT ACCELERATION_QUIETLY)
887 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
891 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
892 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
893 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
895 else(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
897 if (CMAKE_C_COMPILER_ID MATCHES "XL")
898 GMX_TEST_CFLAG(XLC_BLUEGENEQ_CFLAG "-qarch=qp -qtune=qp" ACCELERATION_C_FLAGS)
899 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
900 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c"
901 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
903 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
906 if (CMAKE_CXX_COMPILER_ID MATCHES "XL" AND CMAKE_CXX_COMPILER_LOADED)
907 GMX_TEST_CXXFLAG(XLC_BLUEGENEQ_CXXFLAG "-qarch=qp -qtune=qp" ACCELERATION_CXX_FLAGS)
908 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
910 COMPILE_DEFINITIONS "${ACCELERATION_CXX_FLAGS")
912 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
917 message(WARNING "IBM QPX acceleration was selected and could be compiled, but the accelerated kernels are not yet available.")
918 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
920 message(FATAL_ERROR "Cannot compile IBM QPX intrinsics without the XL compiler. If you are compiling for BlueGene/Q, use 'cmake .. -DCMAKE_TOOLCHAIN_FILE=BlueGeneQ-static-XL-C' to set up the tool chain.")
923 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
924 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX")
925 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
926 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
928 # Process QM/MM Settings
929 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
930 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
931 set(GMX_QMMM_GAUSSIAN 1)
932 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
933 set(GMX_QMMM_MOPAC 1)
934 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
935 set(GMX_QMMM_GAMESS 1)
936 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
938 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
940 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
941 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
942 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
944 # Process FFT library settings - if not OpenMM build
945 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
948 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
955 if(GMX_BUILD_OWN_FFTW)
956 add_subdirectory(src/contrib/fftw)
958 find_package(FFTW COMPONENTS ${FFTW})
961 string(TOUPPER "${FFTW}" FFTW)
962 set(PKG_FFT "${${FFTW}_PKG}")
963 include_directories(${${FFTW}_INCLUDE_DIRS})
964 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
965 if(NOT ${FFTW}_FOUND)
966 MESSAGE(FATAL_ERROR "Cannot find FFTW 3 (with correct precision - libfftw3f for single-precision GROMACS or libfftw3 for double-precision GROMACS). Either choose the right precision, choose another FFT(W) library, enable the advanced option to let GROMACS build FFTW 3 for you, or use the really slow GROMACS built-in fftpack library.")
971 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
972 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
975 if(NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND ${FFTW}_HAVE_AVX)
976 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
977 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
980 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
981 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
982 find_package(MKL REQUIRED)
983 include_directories(${MKL_INCLUDE_DIR})
984 set(FFT_LIBRARIES ${MKL_LIBRARIES})
985 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
990 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
991 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
992 # set(GMX_FFT_ACML 1)
993 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
994 MESSAGE(STATUS "Using internal FFT library - fftpack")
995 set(GMX_FFT_FFTPACK 1)
996 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
997 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
998 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
1000 # enable threaded fftw3 if we've found it
1001 if(FFTW3_THREADS OR FFTW3F_THREADS)
1002 add_definitions(-DFFT5D_FFTW_THREADS)
1005 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
1006 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
1007 # MKL has BLAS/LAPACK routines
1008 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
1009 if(GMX_EXTERNAL_BLAS)
1011 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
1013 set(BLAS_FIND_QUIETLY ON)
1016 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
1018 MESSAGE(STATUS "Using internal BLAS library")
1019 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
1021 endif(GMX_BLAS_USER)
1022 endif(GMX_EXTERNAL_BLAS)
1023 if(GMX_EXTERNAL_LAPACK)
1024 if (GMX_LAPACK_USER)
1025 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
1026 else(GMX_LAPACK_USER)
1027 set(LAPACK_FIND_QUIETLY ON)
1028 find_package(LAPACK)
1030 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
1032 MESSAGE(STATUS "Using internal LAPACK library")
1033 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
1035 endif(GMX_LAPACK_USER)
1036 endif(GMX_EXTERNAL_LAPACK)
1038 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1039 mark_as_advanced(GMX_EXTERNAL_BLAS)
1041 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1043 if(GMX_LOAD_PLUGINS)
1044 if(CYGWIN OR NOT WIN32)
1045 # Native Windows does not have, nor need dlopen
1046 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1047 include(gmxTestdlopen)
1048 gmx_test_dlopen(HAVE_DLOPEN)
1051 # so, should we use plug-ins?
1052 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1055 "Found the ability to use plug-ins when building shared libaries, "
1056 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1059 if(NOT GMX_VMD_PLUGIN_PATH)
1062 set(GMX_USE_PLUGINS ON)
1063 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1064 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1068 endif(GMX_LOAD_PLUGINS)
1069 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1071 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1072 if(NOT CMAKE_CROSSCOMPILING)
1073 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1075 message(STATUS "Building the man pages is not available when "
1076 "cross-compiling the developer version from git")
1079 #make sure source package contains all man pages
1080 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1081 message(FATAL_ERROR "Man pages are missing from source package.")
1084 mark_as_advanced(GMX_BUILD_MANPAGES)
1086 # Math and thread libraries must often come after all others when linking...
1088 list(APPEND GMX_EXTRA_LIBRARIES m)
1092 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1093 "Path to swindirect.h")
1094 include_directories(${COREWRAP_INCLUDE_DIR})
1095 set_property(CACHE GMX_COOL_QUOTES VALUE OFF)
1098 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1099 # these are set after everything else
1100 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
1101 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_C_FLAGS}")
1102 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_CXX_FLAGS}")
1103 set(CMAKE_EXE_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
1104 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
1106 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
1107 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CFLAGS}")
1108 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
1109 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
1110 if(CMAKE_CXX_COMPILER_LOADED)
1111 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CXXFLAGS}")
1112 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
1113 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
1115 message("CMAKE_EXE_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1116 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
1120 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1121 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1122 unset(OpenMP_C_FLAGS CACHE)
1123 unset(OpenMP_CXX_FLAGS CACHE)
1124 unset(OpenMP_LINKER_FLAGS CACHE)
1125 unset(OpenMP_SHARED_LINKER_FLAGS)
1127 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
1129 ######################################
1130 # Output compiler and CFLAGS used
1131 ######################################
1132 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1133 if (CMAKE_CXX_COMPILER_LOADED)
1134 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1137 ########################################################################
1138 # Specify install locations and which subdirectories to process #
1139 ########################################################################
1140 if (GMX_USE_RELATIVE_INSTALL_PATH)
1141 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1142 mark_as_advanced(GMX_INSTALL_PREFIX)
1144 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1147 if ( NOT DEFINED GMXLIB )
1150 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1151 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1152 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1153 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1154 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1156 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1158 ##################################################################
1159 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1160 ##################################################################
1161 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1162 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1163 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1164 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1165 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1168 #COPYING file: Only necessary for binary distributions.
1169 #Simpler to always install.
1170 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1172 add_subdirectory(share)
1173 add_subdirectory(include)
1174 add_subdirectory(src)
1175 add_subdirectory(scripts)
1177 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1178 # Don't bother the user after the first configure pass.
1179 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1180 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1181 unset(CUDA_NOTFOUND_AUTO)
1182 unset(CUDA_NOTFOUND_MESSAGE)
1184 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1186 #######################
1188 #######################
1190 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1191 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1193 ###########################
1194 ADD_CUSTOM_TARGET(uninstall
1195 "${CMAKE_COMMAND}" -P
1196 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1197 ###########################
1199 ########################################################################
1201 ########################################################################
1204 mark_as_advanced(BUILD_TESTING)
1207 add_subdirectory(tests)