CPU and GPU performance in VASP compilation

pymatgen
2

Hi @kimsmj986, this is a question best addressed to the VASP developers or on the VASP forum. While the MP team runs a lot of VASP calculations, we rarely make choices about the hardware used to run these.

You will probably hit memory issues for larger structures if you only have 48 GB of RAM per GPU, I typically use a few GPUs with much more RAM per node for larger (~100 atom) calculations. The same goes for CPU calculations.

There are a lot of good resources on the web for understanding what goes into compiling / optimizing performance for VASP, check out:

How much computer CPU usage will be required for say a 60 atom model to run. So we want CPU requirements versus the number of atoms for VASP