[QE-users] Data Parallelism and GPU Support for Quantum Espresso

[Prashant Govindarajan]

Greetings,

I have been using Quantum Espresso for performing SCF calculations to
compute the band gap and energies of crystal structures. Is there a way to
perform DFT simulations on a large number of input crystals parallely using
QE, i.e., data parallelism across multiple inputs (in addition to parallel
calculations for each crystal)? For instance, what is the most optimal way
to run the pw.x command for say 5000+ crystals?

Further, I am aware that there is GPU support for QE. There are issues
while trying to install GPU-enabled QE which I am trying to figure out, but
I was wondering if it provides reasonable speedup especially when I am
dealing with multiple crystals. Also, I've been referring to
https://gitlab.com/QEF/q-e-gpu for GPU-enabled QE installation. If there
are any other useful resources please let me know.

I am using QE as an evaluation scheme for deep learning outputs, so an
effective way for GPU-based DFT simulation would be of great help.

Thanks and Regards

*Prashant Govindarajan*
*1st year PhD Student*
*Mila-Quebec AI Institute *
*Montreal, QC*
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