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May 19, 2020 at 16:31 comment added Geoff Hutchison I think GPUs are great, but benchmarking and tuning is almost always needed.
May 19, 2020 at 16:31 comment added Geoff Hutchison We're able to do some things on GPU, but the other catch is memory. Even on the DGX A100, you've got 40GB per card, vs. 1TB system memory. I'd guess that some types of quantum chemical integrals just won't fit on the GPU - much like the disk v. RAM questions with CPU.
May 19, 2020 at 16:18 history edited Peter Morgan CC BY-SA 4.0
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May 19, 2020 at 16:05 vote accept user1420303
May 19, 2020 at 18:53
May 19, 2020 at 16:05 vote accept user1420303
May 19, 2020 at 16:05
May 19, 2020 at 13:50 history answered Peter Morgan CC BY-SA 4.0