gromacs

This module tests the binary 'gmx_mpi' in available modules containing substring 'GROMACS'. Test input files are taken from https://www.hecbiosim.ac.uk/access-hpc/benchmarks, as defined in the ReFrame test library, see https://github.com/reframe-hpc/reframe/blob/develop/hpctestlib/sciapps/gromacs/benchmarks.py

ReFrame terminology:

"pipeline stages": https://reframe-hpc.readthedocs.io/en/stable/regression_test_api.html#pipeline-hooks

"test parameter": a list of values, which will generate different test variants. https://reframe-hpc.readthedocs.io/en/stable/regression_test_api.html#reframe.core.builtins.parameter

"test variant": a version of a test with a specific value for each test parameter https://reframe-hpc.readthedocs.io/en/stable/regression_test_api.html#test-variants

"concrete test cases": all test combinations that will actually run: - test variants - valid system:partition+programming environment combinations https://reframe-hpc.readthedocs.io/en/stable/tutorial_deps.html#listing-dependencies

Tests can be filtered by name, tag, programming environment, system, partition, or maintainer, see https://reframe-hpc.readthedocs.io/en/stable/manpage.html#test-filtering

Hooks acting on all possible test combinations (before filtering) are called after the 'init' stage. Hooks acting on concrete test cases (after filtering) are called after the 'setup' stage.

See also https://reframe-hpc.readthedocs.io/en/stable/pipeline.html

EESSI_GROMACS

Bases: EESSI_GROMACS_base, EESSI_Mixin

set_compute_unit()

Set the compute unit to which tasks will be assigned: one task per CPU core for CPU runs, and one task per GPU for GPU runs.

set_omp_num_threads()

Set number of OpenMP threads. Set both OMP_NUM_THREADS and -ntomp explicitly to avoid conflicting values. Set default number of OpenMP threads equal to number of CPUs per task. Also support setting OpenMP threads on the cmd line via custom executable option '-ntomp'.