2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2009,2010,2011,2012,2013,2014, by the GROMACS development team, led by
5 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 # and including many others, as listed in the AUTHORS file in the
7 # top-level source 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 2.8.8)
36 # When we require cmake >= 2.8.12, it will provide
37 # CMAKE_MINIMUM_REQUIRED_VERSION automatically, but in the meantime we
38 # need to set a variable, and it must have a different name.
39 set(GMX_CMAKE_MINIMUM_REQUIRED_VERSION "2.8.8")
41 # CMake modules/macros are in a subdirectory to keep this file cleaner
42 # This needs to be set before project() in order to pick up toolchain files
43 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
47 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
48 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
49 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
51 # Set up common version variables, as well as general information about
52 # the build tree (whether the build is from a source package or from a git
53 # repository). Also declares a few functions that will be used for generating
54 # version info files later.
55 include(gmxVersionInfo)
57 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
58 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
61 include(gmxBuildTypeReference)
62 include(gmxBuildTypeProfile)
63 include(gmxBuildTypeTSAN)
64 include(gmxBuildTypeASAN)
65 include(gmxBuildTypeReleaseWithAssert)
67 if(NOT CMAKE_BUILD_TYPE)
68 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference RelWithAssert Profile." FORCE)
69 # There's no need to offer a user the choice of ThreadSanitizer
70 # Set the possible values of build type for cmake-gui
71 set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
72 "MinSizeRel" "RelWithDebInfo" "Reference" "RelWithAssert" "Profile")
74 if(CMAKE_CONFIGURATION_TYPES)
75 # Add appropriate GROMACS-specific build types for the Visual
76 # Studio generator (Debug, Release, MinSizeRel and RelWithDebInfo
77 # are already present by default).
78 list(APPEND CMAKE_CONFIGURATION_TYPES "RelWithAssert" "Reference")
79 list(REMOVE_DUPLICATES CMAKE_CONFIGURATION_TYPES)
80 set(CMAKE_CONFIGURATION_TYPES "${CMAKE_CONFIGURATION_TYPES}" CACHE STRING
81 "List of configuration types"
84 set(build_types_with_explicit_flags RELEASE DEBUG RELWITHDEBUGINFO RELWITHASSERT MINSIZEREL PROFILE)
86 set(CPACK_PACKAGE_NAME "gromacs")
87 set(CPACK_PACKAGE_VERSION_MAJOR ${GMX_VERSION_MAJOR})
88 set(CPACK_PACKAGE_VERSION_MINOR ${GMX_VERSION_MINOR})
89 set(CPACK_PACKAGE_VERSION_PATCH ${GMX_VERSION_PATCH})
90 set(CPACK_PACKAGE_VERSION ${GMX_VERSION_STRING})
91 set(CPACK_SOURCE_PACKAGE_FILE_NAME "${CPACK_PACKAGE_NAME}-${CPACK_PACKAGE_VERSION}")
92 set(CPACK_PACKAGE_VENDOR "gromacs.org")
93 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
94 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
95 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
96 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
97 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
98 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$;\\\\.gitattributes;")
99 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
100 # CPack source archives include only the directories we list here.
101 # This variable is a list of pairs of names of source and destination
102 # directories. Most of these are used for content GROMACS generates as
103 # part of the configuration or build.
104 set(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/src/programs/completion;src/programs/completion;${CMAKE_BINARY_DIR}/share/man/man1;share/man/man1;${CMAKE_BINARY_DIR}/share/man/man7;share/man/man7;${CMAKE_BINARY_DIR}/share/html/final;share/html/final;${CMAKE_BINARY_DIR}/install-guide/final;/")
105 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
106 set(CPACK_GMX_BUILD_HELP "${GMX_BUILD_HELP}") #Works even though GMX_BUILD_HELP is defined later because it is off by default.
108 #must come after all cpack settings!
111 # Set a default valgrind suppression file.
112 # This unfortunately needs to duplicate information from CTest to work as
114 set(MEMORYCHECK_SUPPRESSIONS_FILE
115 "${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp"
117 "File that contains suppressions for the memory checker")
120 # Variables that accumulate stuff influencing the installed headers
121 set(INSTALLED_HEADER_INCLUDE_DIRS "")
122 set(INSTALLED_HEADER_DEFINITIONS "")
124 ########################################################################
125 # Check and warn if cache generated on a different host is being reused
126 ########################################################################
128 execute_process(COMMAND hostname
129 OUTPUT_VARIABLE TMP_HOSTNAME
130 OUTPUT_STRIP_TRAILING_WHITESPACE)
131 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
133 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
134 is being reused! This could lead to inconsitencies; therefore, it is
135 recommended to regenerate the cache!")
137 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
138 "Hostname of the machine where the cache was generated.")
141 ########################################################################
142 # User input options #
143 ########################################################################
144 include(gmxOptionUtilities)
146 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
148 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
149 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
150 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
151 gmx_dependent_option(
153 "Enable MPI_IN_PLACE for MPIs that have it defined"
156 mark_as_advanced(GMX_MPI_IN_PLACE)
157 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
158 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
159 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
160 mark_as_advanced(GMX_FAHCORE)
162 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
163 mark_as_advanced(GMX_COOL_QUOTES)
164 gmx_add_cache_dependency(GMX_COOL_QUOTES BOOL "NOT GMX_FAHCORE" OFF)
166 # Decide on GPU settings based on user-settings and GPU/CUDA detection.
167 # We support CUDA >=v4.0 on *nix, but <= v4.1 doesn't work with MSVC
169 set(REQUIRED_CUDA_VERSION 4.1)
171 set(REQUIRED_CUDA_VERSION 4.0)
173 set(REQUIRED_CUDA_COMPUTE_CAPABILITY 2.0)
174 include(gmxManageGPU)
176 # Detect the architecture the compiler is targetting, detect
177 # SIMD instructions possibilities on that hardware, suggest SIMD instruction set
178 # to use if none is specified, and populate the cache option for CPU
180 include(gmxDetectTargetArchitecture)
181 gmx_detect_target_architecture()
183 if(GMX_CPU_ACCELERATION)
184 # Stay compatible with old Jenkins command line options for specific SIMD acceleration
185 set(GMX_SIMD "${GMX_CPU_ACCELERATION}" CACHE STRING "SIMD instruction set level and compiler optimization" FORCE)
186 message("You set GMX_CPU_ACCELERATION, which is deprecated, and will be removed in a later version of GROMACS. It is replaced by GMX_SIMD. For now, copying the value from GMX_CPU_ACCELERATION to GMX_SIMD.")
187 # TODO remove all references to GMX_CPU_ACCELERATION in master branch
190 if(NOT GMX_TARGET_MIC)
191 include(gmxDetectSimd)
192 gmx_detect_simd(GMX_SUGGESTED_SIMD)
194 set(GMX_SUGGESTED_SIMD "None")
197 gmx_option_multichoice(
199 "SIMD instruction set for CPU kernels and compiler optimization"
200 "${GMX_SUGGESTED_SIMD}"
201 None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 IBM_QPX Sparc64_HPC_ACE Reference)
203 gmx_option_multichoice(
207 fftw3 mkl "fftpack[built-in]")
208 gmx_dependent_option(
210 "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack."
212 "GMX_FFT_LIBRARY STREQUAL FFTW3")
213 gmx_dependent_option(
214 GMX_DISABLE_FFTW_MEASURE
215 "Do not optimize FFTW setups (not needed with SSE)"
217 "GMX_FFT_LIBRARY STREQUAL FFTW3")
218 mark_as_advanced(GMX_BUILD_OWN_FFTW)
219 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
221 gmx_option_multichoice(
223 "QM package for QM/MM"
225 none gaussian mopac gamess orca)
227 gmx_dependent_cache_variable(GMX_SIMD_REF_FLOAT_WIDTH "Reference SIMD single precision width" STRING "4" "GMX_SIMD STREQUAL REFERENCE")
228 gmx_dependent_cache_variable(GMX_SIMD_REF_DOUBLE_WIDTH "Reference SIMD double precision width" STRING "2" "GMX_SIMD STREQUAL REFERENCE")
230 # This should be moved to a separate NBNXN cmake module when that code is cleaned up and modularized
232 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
233 mark_as_advanced(GMX_BROKEN_CALLOC)
234 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
235 mark_as_advanced(GMX_LOAD_PLUGINS)
237 option(GMX_GPU "Enable GPU acceleration" ON)
238 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
240 option(GMX_USE_TNG "Use the TNG library for trajectory I/O" ON)
243 option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON)
245 option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
247 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
248 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
250 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
251 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
253 option(GMX_BUILD_FOR_COVERAGE
254 "Tune build for better code coverage metrics (e.g., disable asserts)"
256 mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
259 ######################################################################
260 # Detect OpenMP support
261 ######################################################################
262 # The OpenMP detection _must_ come before tests for other CFLAGS.
263 include(gmxManageOpenMP)
267 ######################################################################
269 # These need to be done early (before further tests).
270 #####################################################################
272 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
273 # are used with permission from CMake v2.8.9 so that GROMACS can detect
274 # invalid options with the Intel Compilers.
275 # These files should be removed from the source tree when a CMake version that
276 # includes the features in question becomes required for building GROMACS.
277 include(CheckCCompilerFlag)
278 include(CheckCXXCompilerFlag)
284 # This variable should be used for additional compiler flags which are not
285 # generated in gmxCFlags nor are SIMD or MPI related.
286 set(EXTRA_C_FLAGS "")
287 set(EXTRA_CXX_FLAGS "")
289 # Run through a number of tests for buggy compilers and other issues
290 include(gmxTestCompilerProblems)
291 gmx_test_compiler_problems()
292 # GMX_SIMD will not be set automatically until the second
293 # pass (which is not strictly guaranteed to occur), so putting this
294 # check here among logically-related tests is inefficient, but the
295 # potential loss is likely zero.
296 if(GMX_SIMD STREQUAL "AVX_256"
297 AND CMAKE_COMPILER_IS_GNUCC
298 AND (C_COMPILER_VERSION VERSION_EQUAL "4.6.1"
299 OR CXX_COMPILER_VERSION VERSION_EQUAL "4.6.1"))
300 message(FATAL_ERROR "gcc 4.6.1 has buggy support for AVX, and GROMACS mdrun will not work. If you want simulation performance, use a more recent compiler. Otherwise, use GMX_SIMD=SSE4.1")
301 # See http://gcc.gnu.org/bugzilla/show_bug.cgi?id=49002
306 add_definitions(-DGMX_DOUBLE)
307 list(APPEND INSTALLED_HEADER_DEFINITIONS "-DGMX_DOUBLE")
309 if(GMX_SOFTWARE_INVSQRT)
310 list(APPEND INSTALLED_HEADER_DEFINITIONS "-DGMX_SOFTWARE_INVSQRT")
313 if(WIN32 AND NOT CYGWIN)
314 set(GMX_WSOCKLIB_PATH CACHE PATH "Path to winsock (wsock32.lib) library.")
315 mark_as_advanced(GMX_WSOCKLIB_PATH)
316 find_library(WSOCK32_LIBRARY NAMES wsock32 PATHS ${GMX_WSOCKLIB_PATH})
318 list(APPEND GMX_EXTRA_LIBRARIES ${WSOCK32_LIBRARY})
319 add_definitions(-DGMX_HAVE_WINSOCK)
321 message(STATUS "No winsock found. Cannot use interactive molecular dynamics (IMD).")
322 endif(WSOCK32_LIBRARY)
327 ########################################################################
328 # Basic system tests (standard libraries, headers, functions, types) #
329 ########################################################################
330 include(CheckIncludeFiles)
331 include(CheckIncludeFileCXX)
332 check_include_files(unistd.h HAVE_UNISTD_H)
333 check_include_files(pwd.h HAVE_PWD_H)
334 check_include_files(dirent.h HAVE_DIRENT_H)
335 check_include_files(time.h HAVE_TIME_H)
336 check_include_files(sys/time.h HAVE_SYS_TIME_H)
337 check_include_files(io.h HAVE_IO_H)
338 check_include_files(sched.h HAVE_SCHED_H)
340 check_include_files(regex.h HAVE_POSIX_REGEX)
341 check_include_file_cxx(regex HAVE_CXX11_REGEX)
342 # TODO: It could be nice to inform the user if no regex support is found,
343 # as selections won't be fully functional.
345 include(CheckFunctionExists)
346 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
347 check_function_exists(memalign HAVE_MEMALIGN)
348 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
349 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
350 check_function_exists(fsync HAVE_FSYNC)
351 check_function_exists(_fileno HAVE__FILENO)
352 check_function_exists(fileno HAVE_FILENO)
353 check_function_exists(_commit HAVE__COMMIT)
354 check_function_exists(sigaction HAVE_SIGACTION)
355 check_function_exists(sysconf HAVE_SYSCONF)
356 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
357 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
358 check_function_exists(rsqrt HAVE_RSQRT)
359 check_function_exists(rsqrtf HAVE_RSQRTF)
360 check_function_exists(sqrtf HAVE_SQRTF)
362 include(CheckLibraryExists)
363 check_library_exists(m sqrt "" HAVE_LIBM)
364 check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME)
366 include(TestBigEndian)
367 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
369 # Management of GROMACS options for specific toolchains should go
370 # here. Because the initial settings for some of the main options have
371 # already happened, but things like library detection and MPI compiler
372 # feature detection have not, the docstrings for any over-rides of
373 # GROMACS defaults or user settings will make sense. Also, any
374 # toolchain-related reasons for choosing whether to detect various
375 # things can be sorted out now, before the detection takes place.
376 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
377 include(gmxManageBlueGene)
380 ########################################################################
381 #Process MPI settings
382 ########################################################################
383 include(gmxManageMPI)
386 ########################################################################
387 #Process shared/static library settings
388 ########################################################################
389 include(gmxManageSharedLibraries)
392 ########################################################################
393 # Find external packages #
394 ########################################################################
396 # Unconditionally find the package, as it is also required for unit
397 # tests. This exports LIBXML2_FOUND, which we should not use because
398 # it does not tell us that linking will succeed. Instead, we test that
400 if(DEFINED LIBXML2_LIBRARIES)
401 set(LibXml2_FIND_QUIETLY TRUE)
403 find_package(LibXml2)
404 include(gmxTestLibXml2)
405 gmx_test_libxml2(HAVE_LIBXML2)
406 option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${HAVE_LIBXML2})
408 mark_as_advanced(GMX_XML)
409 # Don't actually do anything, since libxml2 is currently not used by libgromacs
410 #if(GMX_XML AND NOT HAVE_LIBXML2)
411 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
414 # include_directories(${LIBXML2_INCLUDE_DIR})
415 # set(PKG_XML libxml-2.0)
416 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
419 option(GMX_EXTRAE "Add support for tracing using EXTRAE" OFF)
420 mark_as_advanced(GMX_EXTRAE)
425 include_directories(${EXTRAE_INCLUDE_DIR})
428 message(FATAL_ERROR "EXTRAE library was not found. Please add the correct path to CMAKE_PREFIX_PATH")
432 option(GMX_X11 "Use X window system" OFF)
435 # X11 includes/libraries are only set in the ngmx subdirectory!
438 "X11 include files and/or libraries were not found. "
439 "Set GMX_X11=OFF to compile without X11 support. "
440 "gmx view will not be available.")
442 include_directories(${X11_INCLUDE_DIR})
446 # Enable core threading facilities
447 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include")
448 # Enable tMPI C++ support
451 # enable MPI functions
454 set(MPI_IN_PLACE_EXISTS 1)
456 # If atomics are manually disabled a define is needed because atomics.h doesn't depend on config.h
457 if (TMPI_ATOMICS_DISABLED)
458 add_definitions(-DTMPI_ATOMICS_DISABLED)
462 # now that we have detected the dependencies, do the second configure pass
470 if(WIN32 AND NOT CYGWIN)
471 set(GMX_NATIVE_WINDOWS 1)
472 # This makes windows.h not declare min/max as macros that would break
473 # C++ code using std::min/std::max.
474 add_definitions(-DNOMINMAX)
477 # Detect boost unless GMX_EXTERNAL_BOOST is explicitly OFF
478 # Used for default if GMX_EXTERNAL_BOOST is not defined (first CMake pass)
479 if(NOT DEFINED GMX_EXTERNAL_BOOST OR GMX_EXTERNAL_BOOST)
480 find_package(Boost 1.44.0)
481 if(Boost_FOUND AND Boost_VERSION VERSION_LESS "104400")
482 set(Boost_FOUND FALSE)
484 # Print the notification only on first run, when determining the default
485 if(NOT DEFINED GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
486 message("Boost >= 1.44 not found. Using minimal internal version. "
487 "This may cause trouble if you plan on compiling/linking other "
488 "software that uses Boost against Gromacs.")
491 option(GMX_EXTERNAL_BOOST "Use external Boost instead of minimal built-in version"
493 if(GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
495 "Boost >= 1.44 not found. "
496 "You can set GMX_EXTERNAL_BOOST=OFF to compile against minimal "
497 "version of Boost included with Gromacs.")
500 if(NOT DEFINED GMX_BUILD_UNITTESTS AND NOT HAVE_LIBXML2)
501 message(WARNING "libxml2 not found. Will build GROMACS without unit-tests. This is not recommended, because the unit-tests help to verify that GROMACS functions correctly. Most likely you are missing the libxml2-dev(el) package. After you installed it, set GMX_BUILD_UNITTESTS=ON.")
503 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ${HAVE_LIBXML2})
504 mark_as_advanced(GMX_BUILD_UNITTESTS)
505 gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF)
506 if (GMX_BUILD_UNITTESTS AND NOT HAVE_LIBXML2)
508 "Cannot build unit tests without libxml2. "
509 "Either set GMX_BUILD_UNITTESTS=OFF or tell CMake how to find a working version of libxml2.")
512 ########################################################################
513 # Our own GROMACS tests
514 ########################################################################
516 add_definitions( -DHAVE_CONFIG_H )
517 include_directories(BEFORE ${CMAKE_SOURCE_DIR}/src)
518 include_directories(BEFORE ${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include)
519 # Required for config.h, maybe should only be set in src/CMakeLists.txt
520 include_directories(BEFORE ${CMAKE_BINARY_DIR}/src)
521 # Required for now to make old code compile
522 include_directories(BEFORE ${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
524 include(gmxTestInlineASM)
525 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
527 include(gmxSetBuildInformation)
528 gmx_set_build_information()
530 # - the build system's CPU supports it
531 # - the acceleration is set to AVX as all AVX-capable CPUs support AVX (which
532 # at this point means that the user set it).
533 # Note: it's better to not use the later set value of GMX_SIMD because
534 # it reflects the system's capability of both compiling and running AVX code.
535 # TODO: After merge with 5.0 one could implement a cache variable dependency
536 # such that GMX_USE_RDTSCP can change if GMX_SIMD is changed to AVX
537 # after the first cmake pass.
538 if (BUILD_CPU_FEATURES MATCHES "rdtscp" OR GMX_SIMD MATCHES "AVX")
539 set(GMX_USE_RDTSCP_DEFAULT_VALUE ON)
541 set(GMX_USE_RDTSCP_DEFAULT_VALUE OFF)
543 option(GMX_USE_RDTSCP "Use RDTSCP for better CPU-based timers (available on recent x86 CPUs; might need to be off when compiling for heterogeneous environments)" ${GMX_USE_RDTSCP_DEFAULT_VALUE})
544 mark_as_advanced(GMX_USE_RDTSCP)
549 include(gmxTestFloatFormat)
550 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
551 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
552 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
554 include(gmxTestLargeFiles)
555 gmx_test_large_files(GMX_LARGEFILES)
557 include(gmxTestSignal)
558 gmx_test_sigusr1(HAVE_SIGUSR1)
560 include(gmxTestPipes)
561 gmx_test_pipes(HAVE_PIPES)
563 include(gmxTestIsfinite)
564 gmx_test_isfinite(HAVE_ISFINITE)
565 gmx_test__isfinite(HAVE__ISFINITE)
566 gmx_test__finite(HAVE__FINITE)
568 include(gmxTestCXX11)
569 gmx_test_cxx11(GMX_CXX11_SUPPORTED GMX_CXX11_FLAGS)
570 include(CMakeDependentOption)
571 # nvcc does not support C++11 flags, so with GPUs we prefer to skip C++11 flags
572 # entirely to keep the compilation environment uniform.
573 cmake_dependent_option(GMX_CXX11
575 ON "GMX_CXX11_SUPPORTED AND NOT GMX_GPU" OFF)
576 mark_as_advanced(GMX_CXX11)
578 set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} ${GMX_CXX11_FLAGS}")
583 gmx_test_xdr(GMX_SYSTEM_XDR)
584 if(NOT GMX_SYSTEM_XDR)
585 set(GMX_INTERNAL_XDR 1)
589 ##################################################
590 # Process SIMD instruction settings
591 ##################################################
592 # This checks what flags to add in order to
593 # support the SIMD instructions we need, and sets
594 # correct defines for the SIMD instructions supported.
599 # Process QM/MM Settings
600 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
601 set(GMX_QMMM_GAUSSIAN 1)
602 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
603 set(GMX_QMMM_MOPAC 1)
604 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
605 set(GMX_QMMM_GAMESS 1)
606 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
608 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
611 gmx_invalid_option_value(GMX_QMMM_PROGRAM)
615 ##################################################
616 # Process FFT library settings
617 ##################################################
618 include(gmxManageFFTLibraries)
621 include(gmxManageLinearAlgebraLibraries)
623 # Whether GROMACS will really try to compile support for VMD plugins
624 set(GMX_USE_PLUGINS OFF)
627 if(CYGWIN OR NOT WIN32)
628 # Native Windows does not have, nor need dlopen
629 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
630 include(gmxTestdlopen)
631 gmx_test_dlopen(HAVE_DLOPEN)
634 # so, should we use plug-ins?
635 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
638 "Found the ability to use plug-ins when building shared libaries, "
639 "so will compile to use plug-ins (e.g. to read VMD-supported file "
642 if(NOT GMX_VMD_PLUGIN_PATH)
645 set(GMX_USE_PLUGINS ON)
646 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
647 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
652 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
654 # Link real-time library for POSIX timers. The check for clock_gettime
655 # confirms the linkability of rt.
656 if(HAVE_TIME_H AND HAVE_UNISTD_H AND HAVE_CLOCK_GETTIME)
657 list(APPEND GMX_EXTRA_LIBRARIES rt)
660 # Math and thread libraries must often come after all others when linking...
662 list(APPEND GMX_EXTRA_LIBRARIES m)
665 option(GMX_NACL "Configure for Native Client builds" OFF)
667 list(APPEND GMX_EXTRA_LIBRARIES nosys)
668 set(GMX_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -lnosys")
672 mark_as_advanced(GMX_NACL)
675 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
676 "Path to swindirect.h")
677 include_directories(${COREWRAP_INCLUDE_DIR})
680 option(GMX_BUILD_HELP "Build man pages, HTML help, and completions automatically (requires that compiled binaries can be executed on the build host)" OFF)
681 mark_as_advanced(GMX_BUILD_HELP)
682 if (GMX_BUILD_HELP AND SOURCE_IS_SOURCE_DISTRIBUTION AND
683 "${CMAKE_CURRENT_SOURCE_DIR}" STREQUAL "${CMAKE_CURRENT_BINARY_DIR}")
686 "Rebuilding HTML and man pages is not supported for in-source "
687 "builds from a source distribution. "
688 "Set GMX_BUILD_HELP=OFF or do an out-of-source build to proceed.")
691 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
692 # these are set after everything else
693 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
694 set(CMAKE_C_FLAGS "${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
695 set(CMAKE_CXX_FLAGS "${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}")
696 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
697 set(CMAKE_SHARED_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
699 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
700 message("CMAKE_C_FLAGS: ${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
701 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
702 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
703 message("CMAKE_CXX_FLAGS: ${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}")
704 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
705 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
706 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
707 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
711 #Unset all OpenMP flags in case OpenMP was disabled either by the user
712 #or because it was only partially detected (e.g. only for C but not C++ compiler)
713 unset(OpenMP_C_FLAGS CACHE)
714 unset(OpenMP_CXX_FLAGS CACHE)
716 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
717 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
720 ########################################################################
721 # Specify install locations
722 ########################################################################
723 # Use GNUInstallDirs to set paths on multiarch systems.
724 include(GNUInstallDirs)
726 # Customization for the installation tree paths.
727 set(GMX_LIB_INSTALL_DIR ${CMAKE_INSTALL_LIBDIR} CACHE STRING
728 "Library installation directory (default: ${CMAKE_INSTALL_LIBDIR})")
729 set(GMX_DATA_INSTALL_DIR gromacs CACHE STRING
730 "Data installation directory under share/ (default: gromacs)")
731 mark_as_advanced(GMX_LIB_INSTALL_DIR GMX_DATA_INSTALL_DIR)
733 # These variables are used internally to provide a central location for
734 # customizing the install locations.
735 set(LIB_INSTALL_DIR ${GMX_LIB_INSTALL_DIR})
736 set(BIN_INSTALL_DIR bin)
737 set(DATA_INSTALL_DIR share/${GMX_DATA_INSTALL_DIR})
738 set(MAN_INSTALL_DIR share/man)
739 # If the nesting level wrt. the installation root is changed,
740 # gromacs-config.cmake.cmakein needs to be adapted.
741 set(CMAKE_INSTALL_DIR share/cmake)
742 # TODO: Make GMXRC adapt if this is changed
743 set(PKGCONFIG_INSTALL_DIR ${LIB_INSTALL_DIR}/pkgconfig)
744 set(INCL_INSTALL_DIR include)
746 # These variables get written into config.h for use in finding the data
748 set(GMXLIB_SEARCH_DIR share/${GMX_DATA_INSTALL_DIR}/top)
749 set(GMXLIB_FALLBACK ${CMAKE_INSTALL_PREFIX}/${DATA_INSTALL_DIR}/top)
751 list(APPEND INSTALLED_HEADER_INCLUDE_DIRS ${INCL_INSTALL_DIR})
753 # Binary and library suffix options
754 include(gmxManageSuffixes)
756 ################################################################
757 # Shared library load path settings
758 ################################################################
759 # CMake supports RPATH on OS X only from 2.8.12 upwards.
760 # CMAKE_SYSTEM_VERSION > 8.0 matches OS X 10.5 and above, where RPATH support
762 if((NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin") OR
763 ((CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) AND (NOT CMAKE_VERSION VERSION_LESS 2.8.12)))
764 # The build folder always has bin/ and lib/; if we are also going to
765 # install to lib/, then the installation RPATH works also in the build
766 # tree. This makes installation slightly faster (no need to rewrite the
767 # RPATHs), and makes the binaries in the build tree relocatable.
768 if(GMX_LIB_INSTALL_DIR STREQUAL "lib")
769 set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
771 # Set the RPATH as relative to the executable location to make the
772 # binaries relocatable.
773 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
774 set(CMAKE_INSTALL_RPATH "\$ORIGIN/../${GMX_LIB_INSTALL_DIR}")
776 set(CMAKE_INSTALL_RPATH "@executable_path/../${GMX_LIB_INSTALL_DIR}")
778 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
779 set(CMAKE_MACOSX_RPATH 1)
781 # We are on Darwin/OSX, and CMake cannot handle RPATHs automatically.
782 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0)
783 # Set the RPATH options manually.
784 set(CMAKE_INSTALL_NAME_DIR "@rpath")
785 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../${GMX_LIB_INSTALL_DIR}")
787 # Use the old INSTALL_NAME_DIR mechanism if RPATH is not supported.
788 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
792 #COPYING file: Only necessary for binary distributions.
793 #Simpler to always install.
794 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
796 if(GMX_EXTERNAL_BOOST)
797 include_directories(${Boost_INCLUDE_DIRS})
798 list(APPEND INSTALLED_HEADER_INCLUDE_DIRS ${Boost_INCLUDE_DIRS})
800 include_directories(BEFORE ${CMAKE_SOURCE_DIR}/src/external/boost)
801 list(APPEND INSTALLED_HEADER_INCLUDE_DIRS ${INCL_INSTALL_DIR}/gromacs/external/boost)
802 list(APPEND INSTALLED_HEADED_DEFINITIONS "-DBOOST_NO_TYPEID")
803 # typeid not supported for minimal internal version
804 # (would add significant amount of code)
805 add_definitions(-DBOOST_NO_TYPEID)
806 if (NOT GMX_BUILD_MDRUN_ONLY)
807 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
808 DESTINATION ${INCL_INSTALL_DIR}/gromacs/external/boost
809 COMPONENT development)
813 if (GMX_BUILD_FOR_COVERAGE)
814 # Code heavy with asserts makes conditional coverage close to useless metric,
815 # as by design most of the false branches are impossible to trigger in
816 # correctly functioning code. And the benefit of testing those that could
817 # be triggered by using an API against its specification isn't usually
819 add_definitions(-DNDEBUG -DBOOST_DISABLE_ASSERTS -DGMX_DISABLE_ASSERTS)
823 # "tests" target builds all the separate test binaries.
824 add_custom_target(tests)
825 # "run-ctest" is an internal target that actually runs the tests.
826 # This is necessary to be able to add separate targets that execute as part
827 # of 'make check', but are ensured to be executed after the actual tests.
828 add_custom_target(run-ctest
829 COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure
830 COMMENT "Running all tests"
832 add_dependencies(run-ctest tests)
833 # "check" target builds and runs all tests.
834 add_custom_target(check DEPENDS run-ctest)
837 if (NOT GMX_BUILD_MDRUN_ONLY)
838 add_subdirectory(doxygen)
839 add_subdirectory(install-guide)
840 add_subdirectory(share)
841 add_subdirectory(scripts)
843 add_subdirectory(src)
846 add_subdirectory(tests)
849 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
850 # Don't bother the user after the first configure pass.
851 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
852 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
854 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
856 #######################
858 #######################
859 CONFIGURE_FILE( "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
860 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
862 ###########################
863 ADD_CUSTOM_TARGET(uninstall
864 "${CMAKE_COMMAND}" -P
865 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
866 ###########################
867 set_directory_properties(PROPERTIES
868 ADDITIONAL_MAKE_CLEAN_FILES "install_manifest.txt")
870 ########################################################################
872 ########################################################################
874 option(GMX_BUILD_MANUAL "Whether to try to configure to build the PDF manual" OFF)
875 mark_as_advanced(GMX_BUILD_MANUAL)
877 # Make sure we only do detection of manual-building dependencies
878 # when the user opted in for that.
879 add_subdirectory(manual)