GPUs and Cores
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kazeej
- Newbie
- Posts: 15
- Joined: Wed Feb 16, 2022 6:38 pm
GPUs and Cores
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.
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martin.schlipf
- Global Moderator
- Posts: 542
- Joined: Fri Nov 08, 2019 7:18 am
Re: GPUs and Cores
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.
Martin Schlipf
VASP developer