Page 1 of 1

GPUs and Cores

Posted: Wed Jan 25, 2023 7:22 pm
by kazeej
How do I select GPU and NCORE such that I can improve the efficiency of my simulation? I have large simulation cell and vasp is not always complete.

Re: GPUs and Cores

Posted: Thu Jan 26, 2023 8:41 am
by martin.schlipf
NCORE cannot be combined with GPUs because they target the same level of parallelization (FFTs). You can combine the default band parallelization and k-point parallelization (KPAR) with GPUs. If that is still not enough, you can make use of OpenMP to speed up the parts not parallelized by the GPU.