[QE-developers] Running Quantum Espresso using multiple PCs

[AngelinaM]

Dear QE developers,

As a new user of quantum espresso, I am currently studying the adsorption
of dye on TiO2 using MD simulations. I have been running the NVT simulation
on my computer with 12 threads for a week now, and it requires a few more
days to complete. Additionally, my computer has only 32 GB RAM, of which
roughly 13 GB is being used, so I believe that I need more parallel
machines over RAM.

To speed up my research and run multiple MD simulations and geometry
optimizations, I am considering combining up to three computers. One of the
computers has a Ryzen 7 5700X processor, and the other is of different
generation but is still part of the Ryzen series. We are yet to get the
third computer within a few months. I was wondering if it is possible to
connect these computers to run quantum espresso.

I apologize for my lack of experience in making a cluster, but I am willing
to learn. I was hoping you could provide some guidance or suggestions on
how to set up this cluster and run quantum espresso and if this arrangement
will speed up our calculations.

Thank you for taking the time to read my email, and I look forward to
hearing back from you soon.

Sincerely,
Angelina Mary
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