Returning velocities in sampler state when propagating replicas #602
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I was also missing to change the same option when the replicas get updated inside the same loop. Should be ready to go now. @zhang-ivy I think it makes sense if you can test this with your system before we merge this. Can you please do that? Thanks! |
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@ijpulidos : Just reviewed, looks good! I will test the branch out now. |
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I do not see the issue anymore! :) Resumed after 200 iterations. I also checked the checkpoint velocities directly, and I'm no longer seeing that they are zero for every other replica.
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zhang-ivy
approved these changes
Jul 13, 2022
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Oops, sorry about this. Looks like |
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Description
Velocities were not being passed when returning the sampler state when propagating replicas.
Resolves #531
Note that the bug is only present when MPI (multiple GPUs) are being used. We need to test our software using MPI as well (issue #603 )
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