[QE-users] ⚛️ See the GRIR443 benchmark in action — no supercomputer needed ⚛️

[Stefano Baroni]

Good to know, thanks.
For context: who are you? (name/affiliation)
In which capacity are you writing?
Thanks — SB

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Stefano Baroni, Trieste -- http://stefano.baroni.me

On 20 Jun 2025, at 19:19, Eunice Oliveira <eoliveira at inductiva.ai> wrote:


The GRIR443 benchmark is one of the well-known tests in the Quantum ESPRESSO benchmarking suite, widely used to evaluate the performance of computational infrastructures.

This benchmark runs a large-scale self-consistent field (SCF) calculation that pushes both memory and parallel performance to their limits. It models a carbon–iridium complex (C200Ir243) with 2,233,063 G-vectors, eight k-points, and an FFT grid sized 180×180×192.

For context:

  *   The Supercomputing Center of Wales reported it takes around 22 minutes on 160 CPU cores.

  *   Fugaku, Japan’s world-leading supercomputer, completed it in just 223.6 seconds using 768 AMR-based cores.


Curious to see this benchmark in action on Inductiva<https://inductiva.ai/>? Check out this tutorial<https://inductiva.ai/guides/quantumespresso/run-grir443-benchmark> to run it yourself — for under a dollar.

You can easily adapt this tutorial to your own Quantum ESPRESSO simulations.


Happy simulations!

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