Portable test run of ESPResSo on EuroHPC systems via EESSI

Abstract

One of the milestones of the EuroHPC Centre of Excellence MultiXscale is to be able to run the EESSI test suite on at least two different architectures available on EuroHPC Supercomputers. Our initial efforts focused on making the test suite portable across two different supercomputers: Karolina and Vega (the CPU partitions of both are a Zen2 micro-architecture).

More recently we have spent time getting the same test suite working on a more “exotic” architecture, the ARM A64FX architecture of Deucalion (which was in pre-production at the time of the experiment). This has raised some additional complications for EESSI as CernVM-FS (which is used to distribute EESSI) was not yet natively available there.

We show the current scalability of the ESPResSo application using the portable test suite. ESPResSo is already known to have scalability issues for both multi-node and multi-GPU configurations which are currently being analysed in collaboration with the POP Centre of Excellence. The purpose of this effort was to ensure that we can quickly and automatically record the performance of the application across a range of EuroHPC systems (i.e. ESPResSo acts as a pilot application for the full test suite)