GPUs and Cores

questions related to VASP with GPU support (vasp.5.4.1, version released in Feb 2016)

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kazeej
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GPUs and Cores

#1 Post by kazeej » Wed Jan 25, 2023 7:22 pm

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.

martin.schlipf
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Re: GPUs and Cores

#2 Post by martin.schlipf » Thu Jan 26, 2023 8:41 am

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.

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