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Available tests

The EESSI test suite currently includes tests for:

For a complete overview of all available tests in the EESSI test suite, see the eessi/testsuite/tests subdirectory in the EESSI/test-suite GitHub repository.

GROMACS

Several tests for GROMACS, a software package to perform molecular dynamics simulations, are included, which use the systems included in the HECBioSim benchmark suite:

  • Crambin (20K atom system)
  • Glutamine-Binding-Protein (61K atom system)
  • hEGFRDimer (465K atom system)
  • hEGFRDimerSmallerPL (465K atom system, only 10k steps)
  • hEGFRDimerPair (1.4M atom system)
  • hEGFRtetramerPair (3M atom system)

It is implemented in tests/apps/gromacs.py, on top of the GROMACS test that is included in the ReFrame test library hpctestlib.

To run this GROMACS test with all HECBioSim systems, use:

reframe --run --name GROMACS

To run this GROMACS test only for a specific HECBioSim system, use for example:

reframe --run --name 'GROMACS.*HECBioSim/hEGFRDimerPair'

To run this GROMACS test with the smallest HECBioSim system (Crambin), you can use the CI tag:

reframe --run --name GROMACS --tag CI

TensorFlow

A test for TensorFlow, a machine learning framework, is included, which is based on the "Multi-worker training with Keras" TensorFlow tutorial.

It is implemented in tests/apps/tensorflow/.

To run this TensorFlow test, use:

reframe --run --name TensorFlow

Warning

This test requires TensorFlow v2.11 or newer, using an older TensorFlow version will not work!

OSU Micro-Benchmarks

A test for OSU Micro-Benchmarks, which provides an MPI benchmark.

It is implemented in tests/apps/osu.py.

To run this Osu Micro-Benchmark, use:

reframe --run --name OSU-Micro-Benchmarks

Warning

This test requires OSU Micro-Benchmarks v5.9 or newer, using an older OSU -Micro-Benchmark version will not work!

ESPResSo

A test for ESPResSo, a software package for performing and analysing scientific molecular dynamics simulations.

It is implemented in tests/apps/espresso/.

To run this ESPResSo test, use:

reframe --run --name ESPResSo

QuantumESPRESSO

A test for QuantumESPRESSO, an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

It is implemented in tests/apps/QuantumESPRESSO.py.

To run this QuantumESPRESSO test, use:

reframe --run --name QuantumESPRESSO

Warning

This test requires ReFrame v4.6.0 or newer, in older versions the QuantumESPRESSO test is not included in hpctestlib!