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How to use VASP in large HPC
Posted: Mon Jul 03, 2023 9:10 am
by dlopezduran
Dear all,
I am a license signatory of VASP and I would like to know what is the procedure to use VASP in large HPC. I have done it in the past, but now I don't know how to start to calculate. There are calls somewhere to apply?
Thanks for your help, David.
Re: How to use VASP in large HPC
Posted: Wed Sep 04, 2024 1:38 pm
by support_vasp
Hi David,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
When using VASP in an HPC, you must take care with compiling. When using many cores and lots of RAM, you should also carefully test your run script so that it makes the best use of your resources available. This is something that your systems administrator can help with as it is due to the specific computer architecture rather than VASP. In the INCAR file, you should test and select NCORE and KPAR to optimise your parallelisation setup. Here is a link to a page on the VASP wiki where parallelsation
Best wishes,
VASP