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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/.

2 test cases are included: * P3M (ionic crystals) * LJ (Lennard Jones particle box)

Both tests are weak scaling tests and therefore the number of particles are scaled based on the number of MPI ranks.

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!