.. highlight:: bash Build system overview ===================== The |Gromacs| build system uses CMake (version |CMAKE_MINIMUM_REQUIRED_VERSION| or newer is required) to generate the actual build system for the build tool chosen by the user. See CMake documentation for general introduction to CMake and how to use it. This documentation focuses on how the |Gromacs| build system is organized and implemented, and what features it provides to developers (some of which may be of interest to advanced users). Most developers use ``make`` or ``ninja`` as the underlying build system, so there can be parts of the build system that are specifically designed for command-line consumption with these tools, and may not work ideally with other environments, but basic building should be possible with all the environments supported by CMake. Also, the build system and version control is designed for out-of-source builds. In-source builds mostly work (there are a few custom targets that do not), but no particular effort has been put to, e.g., having :file:`.gitignore` files that exclude all the build outputs, or to have the ``clean`` target remove all possible build outputs. Build types ----------- Build types is a CMake concept that provides overall control of how the build tools are used on the given platform to produce executable code. These can be set in CMake in various ways, including on a command line such as ``cmake -DCMAKE_BUILD_TYPE=Debug``. |Gromacs| supports the following standard CMake build types: **Release** Fully optimized code intended for use in production simulation. This is the default. **Debug** Compiled code intended for use with debugging tools, with low optimization levels and debug information for symbols. **RelWithDebInfo** As Release, but with debug information for symbol names, which can help debugging issues that only emerge in optimized code. **MinSizeRel** As Release, but optimized to minimize the size of the resulting executable. This is never a concern for |Gromacs| installations, so should not be used, but probably works. Additionally, |Gromacs| provides the following build types for development and testing. Their implementations can be found in ``cmake/gmxBuildTypeXXX.cmake``. **Reference** This build type compiles a version of |Gromacs| aimed solely at correctness. All parallelization and optimization possibilities are disabled. This build type is compiled with GCC 9 to generate the regression test reference values, against which all other |Gromacs| builds are tested. **RelWithAssert** As Release, but removes ``-DNDEBUG`` from compiler command lines, which makes all assertion statements active (and can have other safety-related side effects in |Gromacs| and code upon which it depends). **Profile** As Release, but adds ``-pg`` for use with profiling tools. This is not likely to be effective for profiling the performance of :ref:`gmx mdrun`, but can be useful for the tools. **TSAN** Builds |Gromacs| for use with ThreadSanitizer in gcc and clang (https://clang.llvm.org/docs/ThreadSanitizer.html) to detect data races. This disables the use of atomics in ThreadMPI, preferring the mutex-based implementation. **ASAN** Builds |Gromacs| for use with AddressSanitizer in gcc and clang (https://clang.llvm.org/docs/AddressSanitizer.html) to detect many kinds of memory mis-use. By default, AddressSanitizer includes LeakSanitizer. **MSAN** Builds |Gromacs| for use with MemorySanitizer in clang (https://clang.llvm.org/docs/MemorySanitizer.html) to detect reads of uninitialized memory. This functionality requires that dependencies of the |Gromacs| build have been built in a compatible way (roughly, static libraries with ``-g -fsanitize=memory -fno-omit-frame-pointer``), which generally requires at least the C++ standard library to have been built specially. The path where the includes and libraries for dependencies should be found for this build type is set in the CMake cache variable ``GMX_MSAN_PATH``. Only internal XDR and internal fftpack are supported at this time. For all of the sanitizer builds, to get readable stack traces, you may need to ensure that the ``ASAN_SYMBOLIZER_PATH`` environment variable (or your ``PATH``) includes that of the ``llvm-symbolizer`` binary. With some generators, CMake generates the build system for more than a single ``CMAKE_BUILD_TYPE`` from one pass over the ``CMakeLists.txt`` files, so any code that uses ``CMAKE_BUILD_TYPE`` in ``CMakeLists.txt`` directly will break. |Gromacs| does use such CMake code, so we do not fully support all these build types in such generators (which includes Visual Studio). CMake cache variables --------------------- This section provides a (currently incomplete) list of cache variables that developers or advanced users can set to affect what CMake generates and/or what will get built. .. todo:: Figure out where to document basic variables intended for user consumption, and how does it relate to documentation here. .. todo:: Document the remaining variables below, and identify any variables missing from the list. Compiler flags ^^^^^^^^^^^^^^ Standard CMake mechanism for specifying the compiler flags is to use ``CMAKE_C_FLAGS``/``CMAKE_CXX_FLAGS`` for flags that affect all build types, and :samp:`CMAKE_C_FLAGS_{buildtype}`/:samp:`CMAKE_CXX_FLAGS_{buildtype}` for flags that only affect a specific build type. CMake provides some default flags. |Gromacs| determines its own set of default flags, grouped into two categories: * Generic flags that are appended to the above default CMake flag variables (possibly for multiple build types), generally specifying optimization flags to use and controlling compiler warnings. * Specific flags for certain features that the build system determines to be necessary for successful compilation. One example is flags that determine what SIMD instruction set the compiler is allowed to use/needs to support. All of the above flags are only added after testing that they work with the provided compiler. There is one cache variable to control the behavior of automatic compiler flags: .. cmake:: GMX_SKIP_DEFAULT_CFLAGS If set ``ON``, the build system will not add any compiler flags automatically (neither generic nor specific as defined above), and will skip most linker flags as well. The default flags that would have been added are instead printed out when :command:`cmake` is run, and the user can set the flags themselves using the CMake variables. If ``OFF`` (the default), the flags are added as described above. The code the determine the default generic flags is in :file:`cmake/gmxCFlags.cmake`. Code that sets the specific flags (e.g., SIMD flags) is in the main :file:`CMakeLists.txt`; search for :cmake:`GMX_SKIP_DEFAULT_CFLAGS`. The variables used there can be traced back to the locations where the actual flags to use are determined. Variables affecting compilation/linking ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .. cmake:: GMX_BROKEN_CALLOC Enable emulation of ``calloc`` via ``malloc``/``memset``. Only needed on machines with a broken ``calloc(3)``, e.g. in ``-lgmalloc`` on Cray XT3. Defaults to ``OFF``, and there should not be any need to change this unless you are sure it is required. .. cmake:: GMX_BUILD_FOR_COVERAGE Special variable set ``ON`` by CI when doing a build for the coverage job. Allows the build system to set options to produce as useful coverage metrics as possible. Currently, it disables all asserts to avoid them showing up as poor conditional coverage. Defaults to ``OFF``, and there should not be any need to change this in a manual build. .. todo:: This could likely be replaced by a (yet another) build type. .. cmake:: GMX_BUILD_OWN_FFTW If set ``ON``, |Gromacs| build system will download and build FFTW from source automatically. Not supported on Windows or with ``ninja`` build system. In complicated scenarios (e.g., when cross-compiling or using a toolchain file), we recommend not relying on this feature and building FFTW manually. .. cmake:: GMX_BUILD_SHARED_EXE Build executables as shared binaries. If not set, this disables ``-rpath`` and dynamic linker flags in an attempt to build a static binary, but this may require setting up the toolchain properly and making appropriate libraries available. Defaults to ``ON``. .. cmake:: GMX_COMPILER_WARNINGS If set ``ON``, various compiler warnings are enabled for compilers that CI uses for verification. Defaults to ``OFF`` when building from a source tarball so that users compiling with versions not tested in CI are not exposed to our rather aggressive warning flags that can trigger a lot of warnings with, e.g., new versions of the compilers we use. When building from a git repository, defaults to ``ON``. .. cmake:: GMX_CYCLE_SUBCOUNTERS If set to ``ON``, enables performance subcounters that offer more fine-grained mdrun performance measurement and evaluation than the default counters. See :doc:`/user-guide/mdrun-performance` for the description of subcounters which are available. Defaults to ``OFF``. .. cmake:: GMX_ENABLE_CCACHE If set to ``ON``, attempts to set up the `ccache `_ caching compiler wrapper to speed up repeated builds. The ``ccache`` executable is searched for with ``find_package()`` if CMake is being run with a compatible build type. If the executable is found and a compatible compiler is configured, CMake launch wrapper scripts are set. If enabled, the ``ccache`` executable location discovered by CMake must be accessible during build, as well. Defaults to ``OFF`` to minimize build system complexity. .. cmake:: GMX_INSTALL_DATASUBDIR Sets the subdirectory under CMAKE_INSTALL_DATADIR where |Gromacs|-specific read-only architecture-independent data files are installed. The default is ``gromacs``, which means the files will go under ``share/gromacs``. To alter the ``share`` part, change CMAKE_INSTALL_DATADIR. See :doc:`relocatable-binaries` for how this influences the build. .. cmake:: GMX_DOUBLE Many part of |Gromacs| are implemented in terms of "real" precision, which is actually either a single- or double-precision type, according to the value of this flag. Some parts of the code deliberately use single- or double-precision types, and these are unaffected by this setting. See :doc:`Mixed or Double precision ` for further information. .. cmake:: GMX_EXTRAE Add support for tracing using `Extrae `_. .. cmake:: GMX_EXTERNAL_BLAS If not set (the default), CMake will first try to use an external BLAS library, and, if unsuccessful, fall back to using the one bundled with |Gromacs|. If set to ``OFF``, CMake will use the bundled one immediately. If set to ``ON``, CMake will use the external one, and raise an error if it is not found. .. cmake:: GMX_EXTERNAL_LAPACK See ``GMX_EXTERNAL_BLAS``. .. cmake:: GMX_EXTERNAL_TNG Use external TNG library for trajectory-file handling. Default: ``OFF``. .. cmake:: GMX_FFT_LIBRARY Choose the CPU FFT library to use. Possible values: ``fftw``, ``mkl``, ``fftpack``. The default selection depends on the compiler and build type. .. cmake:: GMX_GIT_VERSION_INFO Whether to generate version information dynamically from git for each build (e.g., HEAD commit hash). Defaults to ``ON`` if the build is from a git repository and :command:`git` is found, otherwise ``OFF``. If ``OFF``, static version information from :file:`cmake/gmxVersionInfo.cmake` is used. .. cmake:: GMX_GPU Choose the backend for GPU offload. Possible values: ``CUDA``, ``OpenCL``, ``SYCL``. Please see the :ref:`Installation guide ` for more information. .. cmake:: GMX_CLANG_CUDA Use clang for compiling CUDA GPU code, both host and device. Please see the :ref:`Installation guide ` for more information. .. cmake:: GMX_CUDA_CLANG_FLAGS Pass additional CUDA-only compiler flags to clang using this variable. .. cmake:: CMAKE_INSTALL_LIBDIR Sets the installation directory for libraries (default is determined by standard CMake package ``GNUInstallDirs``). See :doc:`relocatable-binaries` for how this influences the build. .. cmake:: GMX_USE_PLUGINS Enable support for dynamic plugins (e.g. VMD-supported file formats). Default: ``OFF``. .. cmake:: GMX_MPI Enable MPI (not thread-MPI) support for inter-node parallelism. Defaults to ``OFF``. Please see the :ref:`Installation guide ` for more information. .. cmake:: GMX_OPENMP Enable OpenMP support. Default is ``ON``. .. cmake:: GMX_PREFER_STATIC_LIBS Prefer statically linking to external libraries. Defaults to ``OFF``, unless ``GMX_BUILD_SHARED_EXE`` is disabled. .. cmake:: GMX_SIMD Choose SIMD instruction set to use. Default is: ``Auto`` (best one for the current CPU). Please see the :ref:`Installation guide ` for more information. .. cmake:: GMX_THREAD_MPI Enable thread-MPI support for inter-node parallelism. Defaults to ``ON``. .. cmake:: GMX_USE_RDTSCP Use low-latency ``RDTSCP`` instruction for x86 CPU-based timers for mdrun execution. Ignored on non-x86 machines. Might need to be set to ``OFF`` when compiling for for heterogeneous environments or a very old x86 CPU. .. cmake:: GMX_USE_TNG Use the TNG library for trajectory I/O. Defaults to ``ON``. .. cmake:: GMX_VMD_PLUGIN_PATH Path to VMD plugins for molfile I/O. Only used when ``GMX_USE_PLUGINS`` is enabled. Variables affecting the ``all`` target ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .. cmake:: BUILD_TESTING Standard variable created by CTest that enables/disables all tests. Defaults to ``ON``. .. cmake:: GMX_BUILD_HELP Controls handling of man pages and shell completions. Possible values: ``OFF`` (default for builds from release source distribution) Man pages and shell completions are not generated as part of the ``all`` target, and only installed if compiling from a source package. ``AUTO`` (default for builds from development version) Shell completions are generated by executing the :file:`gmx` binary as part of the ``all`` target. If it fails, a message is printed, but the build succeeds. Man pages need to be generated manually by invoking the ``man`` target. Man pages and shell completions are installed if they have been successfully generated. ``ON`` Works the same as ``AUTO``, except that if invoking the :file:`gmx` binary fails, the build fails as well. .. cmake:: GMX_DEVELOPER_BUILD If set ``ON``, the ``all`` target will include also the test binaries using Google Test (if :cmake:`GMX_BUILD_UNITTESTS` is ``ON``). Also, :cmake:`GMX_COMPILER_WARNINGS` is always enabled. In the future, other developer convenience features (as well as features inconvenient for a general user) can be added to the set controlled by this variable. .. cmake:: GMX_CLANG_TIDY `clang-tidy `_ is used for static code analysis and (some) automated fixing of issues detected. clang-tidy is easy to install. It is contained in the llvm binary `package `_. Only version 11.0.* is supported. Others might miss tests or give false positives. It is run automatically in GitLab CI for each commit. Many checks have fixes which can automatically be applied. To run it, the build has to be configured with ``cmake -DGMX_CLANG_TIDY=ON -DCMAKE_BUILD_TYPE=Debug``. Any ``CMAKE_BUILD_TYPE`` which enables asserts (e.g. ASAN) works. Such a configured build will run both the compiler as well as clang-tidy when building. The name of the clang-tidy executable is set with ``-DCLANG_TIDY=...``, and the full path to it can be set with ``-DCLANG_TIDY_EXE=...``. To apply the automatic fixes to the issues identified, clang-tidy should be run separately (running clang-tidy with ``-fix-errors`` as part of the build can corrupt header files). To fix a specific file run ``clang-tidy -fix-errors -header-filter '.*' {file}``, to fix all files in parallel ``run-clang-tidy.py -fix -header-filter '.*' '(?`_. .. cmake:: GMX_INSTALL_NBLIB_API If set to ``ON`` (default, when :cmake:`BUILD_SHARED_LIBS` on non-Windows platforms), build and install the :file:`libnb_gmx` and :file:`nblib/` headers. See :ref:`nblib`. .. cmake:: GMXAPI If set ``ON`` (default, when :cmake:`BUILD_SHARED_LIBS` on non-Windows platforms), the additional ``gmxapi`` C++ library is configured and the ``gmxapi`` headers will be installed. Provides the additional build tree targets ``gmxapi-cppdocs`` and ``gmxapi-cppdocs-dev`` when Doxygen is available. Also exports CMake configuration files for ``gmxapi`` that allow ``find_package(gmxapi)`` to import the ``Gromacs::gmxapi`` CMake target in client projects that search the |Gromacs| installation root. .. cmake:: GMX_BUILD_MANUAL If set ``ON``, CMake detection for LaTeX and other prerequisites for the reference PDF manual is done, and the ``manual`` target for building the manual is generated. If ``OFF`` (the default), all detection is skipped and the manual cannot be built. .. todo:: Consider if this is really necessary, or if we could just use GMX_DEVELOPER_BUILD. .. cmake:: GMX_BUILD_TARBALL If set ``ON``, ``-dev`` suffix is stripped off from version strings and some other version info logic is adjusted such that the man pages and other documentation generated from this build is suitable for releasing (on the web page and/or in the source distribution package). Defaults to ``OFF``. .. cmake:: GMX_BUILD_UNITTESTS If ``ON``, test binaries using Google Test are built (either as the separate ``tests`` target, or also as part of the ``all`` target, depending on :cmake:`GMX_DEVELOPER_BUILD`). All dependencies required for building the tests (Google Test and Google Mock frameworks, and tinyxml2) are included in :file:`src/external/`. Defaults to ``ON`` if :cmake:`BUILD_TESTING` is ``ON``. .. cmake:: GMX_COMPACT_DOXYGEN If set ``ON``, Doxygen configuration is changed to avoid generating large dependency graphs, which makes it significantly faster to run Doxygen and reduces disk usage. This is typically useful when developing the documentation to reduce the build times. Defaults to ``OFF``. .. cmake:: REGRESSIONTEST_DOWNLOAD If set ``ON``, CMake will download the regression tests and extract them to a local directory. :cmake:`REGRESSIONTEST_PATH` is set to the extracted tests. Note that this happens during the configure phase, not during the build. After the download is done, the variable is automatically reset to ``OFF`` again to avoid repeated downloads. Can be set to ``ON`` to download again. Defaults to ``OFF``. .. cmake:: REGRESSIONTEST_PATH Path to extracted regression test suite matching the source tree (the directory containing :file:`gmxtest.pl`) If set, CTest tests are generated to run the regression tests. Defaults to empty. .. cmake:: SOURCE_MD5SUM Sets the MD5 sum of the release tarball when generating the HTML documentation. It gets inserted into the download section of the HTML pages. External libraries ------------------ .. todo:: List external libraries used (either from src/external/, or from the system), whether they are required or optional, what functionality they provide for |Gromacs|, and how to control their use. Special targets --------------- In addition to the default ``all`` target, the generated build system has several custom targets that are intended to be explicitly built to perform various tasks (some of these may also run automatically). There are various other targets as well used internally by these, but those are typically not intended to be invoked directly. check Builds all the binaries needed by the tests and runs the tests. If some types of tests are not available, shows a note to the user. This is the main target intended for normal users to run the tests. See :doc:`testutils`. check-source Runs a custom Python checker script to check for various source-level issues. Uses Doxygen XML documentation as well as rudimentary parsing of some parts of the source files. This target is used as part of the CI. All CMake code is currently in :file:`docs/doxygen/`. See :doc:`gmxtree`. completion Runs the compiled :file:`gmx` executable to generate shell command-line completion definitions. This target is only added if :cmake:`GMX_BUILD_HELP` is not ``OFF``, and it is run automatically as part of the default ``all`` target. See :cmake:`GMX_BUILD_HELP`. All CMake code is in :file:`src/programs/`. dep-graphs* Builds include dependency graphs for the source files using :command:`dot` from graphviz. All CMake code is in :file:`docs/doxygen/`. See :doc:`gmxtree`. doxygen-* Targets that run Doxygen to generate the documentation. The ``doxygen-all`` target runs as part of the ``webpage`` target, which in turn runs as part of the CI. All CMake code is in :file:`docs/doxygen/`. See :doc:`doxygen`. gmxapi-cppdocs Builds API documentation for gmxapi. Useful to authors of client software. Documentation is generated in :file:`docs/api-user` in the build directory. gmxapi-cppdocs-dev Extract documentation for gmxapi and |Gromacs| developers to :file:`docs/api-dev`. install-guide Runs Sphinx to generate a plain-text INSTALL file for the source package. The files is generated at :file:`docs/install-guide/text/`, from where it gets put at the root of the source package by CPack. All CMake code is in :file:`docs/`. man Runs Sphinx to generate man pages for the programs. Internally, also runs the compiled :file:`gmx` executable to generate the input files for Sphinx. All CMake code is in :file:`docs/`. See :cmake:`GMX_BUILD_HELP` for information on when the man pages are installed. manual Runs LaTeX to generate the reference PDF manual. All CMake code is in :file:`docs/manual/`. See :cmake:`GMX_BUILD_MANUAL`. package_source Standard target created by CPack that builds a source package. This target is used to generate the released source packages. test Standard target created by CTest that runs all the registered tests. Note that this does not build the test binaries, only runs them, so you need to first ensure that they are up-to-date. See :doc:`testutils`. tests Builds all the binaries needed by the tests (but not ``gmx``). See :doc:`testutils`. webpage Collection target that runs the other documentation targets to generate the full set of HTML (and linked) documentation. This target is used as part of the CI. All CMake code is in :file:`docs/`. webpage-sphinx Runs Sphinx to generate most content for the HTML documentation (the set of web pages this developer guide is also part of). Internally, also runs the compiled :file:`gmx` executable to generate some input files for Sphinx. All CMake code is in :file:`docs/`. Passing information to source code ---------------------------------- The build system uses a few different mechanisms to influence the compilation: * On the highest level, some CMake options select what files will be compiled. * Some options are passed on the compiler command line using ``-D`` or equivalent, such that they are available in every compilation unit. This should be used with care to keep the compiler command lines manageable. You can find the current set of such defines with :: git grep add_definitions * A few header files are generated using CMake ``configure_file()`` and included in the desired source files. These files must exist for the compilation to pass. Only a few files use an ``#ifdef HAVE_CONFIG_H`` to protect against inclusion in case the define is not set; this is used in files that may get compiled outside the main build system. :file:`buildinfo.h` Contains various strings about the build environment, used mainly for outputting version information to log files and when requested. :file:`config.h` Contains defines for conditional compilation within source files. :file:`gmxpre-config.h` Included by :file:`gmxpre.h` as the first thing in every source file. Should only contain defines that are required before any other header for correct operation. For example, defines that affect the behavior of system headers fall in this category. See Doxygen documentation for :file:`gmxpre.h`. The above files are available through the INTERFACE_INCLUDE_DIR of the ``common`` CMake target. I.e. to ``#include "config.h"``, be sure to ``target_link_libraries(mymodule PRIVATE common)`` Additionally, the following file is generated by the build system: :file:`baseversion-gen.cpp` Provides definitions for declarations in :file:`baseversion_gen.h` for version info output. The contents are generated either from Git version info, or from static version info if not building from a git repository.