CPU and GPU performance in VASP compilation

pymatgen
1

Hello everybody,

I am a researcher looking to start performing DFT calculations using VASP. I am planning to build a new supercomputer for VASP compilation and am trying to determine whether a CPU or GPU would offer better performance. After conducting various investigations, I am having difficulty finding a detailed analysis comparing the VASP DFT calculation performance of specific CPU and GPU products.

CPU: Intel® Xeon® Gold 6530 (32 cores, 2.1GHz, 160MB, 3UPI, 270W) (Total 64 cores)
GPU: NVIDIA L40S GDDR6 48GB PCI-E4.0 x16

I would appreciate it if anyone could share insights on the VASP performance of these two products.

Additionally, I have heard that while GPUs offer faster computation speeds, they might struggle with large structures due to limited memory. If anyone can confirm or refute this, I would be very grateful for your input.

Thank you.

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:

3

Hi @Aaron_Kaplan.
Thank you for your reply :slight_smile: