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Performance issues #1002

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jchodera opened this issue May 8, 2022 · 1 comment
Open

Performance issues #1002

jchodera opened this issue May 8, 2022 · 1 comment

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@jchodera
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jchodera commented May 8, 2022

Initial tests of the CLI in #972 on a 50K atom system are showing very poor performance with replica exchange.
Even when correcting for the number of replicas via the fix for #999, I'm seeing only ~120 ns/day on an RTX 2080.

We should compare with the unmodified system and see what might be causing performance degradation here.
@jchodera
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jchodera commented May 8, 2022

It looks like the logging from the replica exchange simulation is suppressed by default?
I'm particularly interested in looking at the timings per part of the iteration cycle.

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