Low performance in SMwST simulations

From: Mükerrem Tüfekçioğlu (mukerremtufekcioglu_at_gmail.com)
Date: Thu Aug 25 2022 - 15:29:57 CDT

Hello everyone,

I have been running simulations using the String Method with Swarms of Trajectories, and have been getting unexpected low performance when using newer processors.

Using 2000 Intel E5-2680v4 cores, I am getting the same number of iterations per hour as when I am using 4000 Intel Xeon 6248R cores. We suspect this might be due to different MPI modules available for the two different systems, but this idea didn’t lead to solutions. The individual simulation log files have the correct number of cores allocated for each of them, so it’s not the case that the jobs are using the same number of cores.

I don’t know if this is important, but the MD system in question consists of ~180,000 atoms, with 50 images and a total of 1000 replicas.

Any help is appreciated, thank you very much.


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