[QE-developers] Running Quantum Espresso using multiple PCs

[AngelinaM]

Please answer me. It is my final year, nearly half is over. Please help.

On Sun, May 7, 2023, 12:16 AM AngelinaM <maryangel517 at gmail.com> wrote:

> 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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