3.9. Development build options (CMake only)

The CMake build of LAMMPS has a few extra options which are useful during development, testing or debugging.

3.9.1. Verify compilation flags

Sometimes it is necessary to verify the complete sequence of compilation flags generated by the CMake build. To enable a more verbose output during compilation you can use the following option.

-D CMAKE_VERBOSE_MAKEFILE=value    # value = no (default) or yes

Another way of doing this without reconfiguration is calling make with variable VERBOSE set to 1:

make VERBOSE=1

3.9.2. Address, Undefined Behavior, and Thread Sanitizer Support

Compilers such as GCC and Clang support generating instrumented binaries which use different sanitizer libraries to detect problems in code during run-time. They can detect issues like:

Please note that this kind of instrumentation usually comes with a small performance hit (much less than using tools like Valgrind). The to enable these features additional compiler flags need to be added to the compilation and linking stages. This is most easily done through setting the CMAKE_TUNE_FLAGS variable during configuration. Examples:

-D CMAKE_TUNE_FLAGS=-fsanitize=address    # enable address sanitizer / memory leak checker
-D CMAKE_TUNE_FLAGS=-fsanitize=undefined  # enable undefined behavior sanitizer
-D CMAKE_TUNE_FLAGS=-fsanitize=thread     # enable thread sanitizer

3.9.3. Code Coverage and Testing

We do extensive regression testing of the LAMMPS code base on a continuous basis. Some of the logic to do this has been added to the CMake build so developers can run the tests directly on their workstation.


this is incomplete and only represents a small subset of tests that we run

-D ENABLE_TESTING=value               # enable simple run tests of LAMMPS, value = no (default) or yes
-D LAMMPS_TESTING_SOURCE_DIR=path     # path to lammps-testing repository (option if in custom location)
-D LAMMPS_TESTING_GIT_TAG=value       # version of lammps-testing repository that should be used, value = master (default) or custom git commit or tag

If you enable testing in the CMake build it will create an additional target called “test”. You can run them with:

make test

The test cases used come from the lammps-testing repository. They are derivatives of the examples folder with some modifications to make the run faster.

You can also collect code coverage metrics while running the tests by enabling coverage support during building.

-D ENABLE_COVERAGE=value  # enable coverage measurements, value = no (default) or yes

This will also add the following targets to generate coverage reports after running the LAMMPS executable:

make test               # run tests first!
make gen_coverage_html  # generate coverage report in HTML format
make gen_coverage_xml   # generate coverage report in XML format

These reports require GCOVR to be installed. The easiest way to do this to install it via pip:

pip install git+https://github.com/gcovr/gcovr.git