[AMBER] Can a Nudged elastic band (NEB) job run on a single GPU?

From: Li, Dailin <d.li.northeastern.edu>
Date: Fri, 7 Dec 2018 19:11:49 +0000


I want to do NEB computations on GPUs. There are 32 images in the NEB job and only 2 GPUs could be used. When the job was submitted to the 2 GPUs, error concerning number of GPUs is not multiple will appear.

(1) Is it possible to do the NEB job on 2 GPUs? If yes, then how? Amber18 manual says "In case pmemd.cuda.MPI is used, it is best that the number of GPUs is equal to the number of images". Does "it is best" mean "it is required"?

(2) Is it possible to do the NEB job with pmemd.cuda, which means only 1GPU is used?



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Received on Fri Dec 07 2018 - 11:30:01 PST
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