Picking a GPU for namd 3.0

From: Goedde, Chris (CGOEDDE_at_depaul.edu)
Date: Thu Apr 01 2021 - 11:18:52 CDT

Hi all,

I’m thinking of upgrading the GPU in the linux box I use for namd to take advantage of namd 3.0. Given the constraints of my current hardware, I’m trying to choose between a 10 GB GeForce RTX 3080 and a 48 GB A6000. The A6000 is about $4k more than the 3080, and I’m wondering if it’s worth it.

My systems are generally relatively small, let’s say 10k to 25k atoms. I’m wondering how much difference I might expect between these two cards on systems of this size and if the difference in price can be justified.

Thanks for any insight.

Chris Goedde
Department of Physics
DePaul University

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