[QE-developers] Quantum ESPRESSO readiness for heterogeneous HPC?

[Jonathan Moussa]

Hi, I'm a software scientist at the Molecular Sciences Software Institute [
https://molssi.org], which is an NSF-funded center tasked with providing
software-related support to the computational chemistry community. Right
now, I am contacting developers of popular open-source domain software to
identify software needs related to increasing heterogeneity in HPC (e.g.
mixed precision, GPUs, and increased shared-memory parallelism) by
gathering their opinions. In your case, I'm inquiring about Quantum
ESPRESSO. I'm emailing the developer list rather than a specific person
because that's what your website recommends for contacting developers.

My generic set of questions to initiate discussion are:
1. Is Quantum ESPRESSO ready for use on more heterogeneous HPC machines?
2. Is Quantum ESPRESSO having any problems preparing for heterogeneous HPC
that could be solved by incorporating external software (available or
hypothetical)?
3. Is Quantum ESPRESSO doing anything especially well that other developers
would benefit from if it were extracted and packaged as more
modular/portable software?

Are new performance-related developments such as the GPU version
coordinated in some way with the QE-Sirius project to improve the
modularity of the code? That's the impression I get from browsing some of
the slides on the GPU version, but I'm not very familiar with the
relationship between these efforts.

-- 
Jonathan Moussa
Software Scientist
Molecular Sciences Software Institute (MolSSI) @ Virginia Tech
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