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MT-REXEE mis-handels restart from checkpoint #66

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ajfriedman22 opened this issue Sep 27, 2024 · 1 comment
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MT-REXEE mis-handels restart from checkpoint #66

ajfriedman22 opened this issue Sep 27, 2024 · 1 comment
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@ajfriedman22
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Describe the bug
When you restart MTREXEE simulations from checkpoint the conformational swap has already occurred, but the code does not realize this therefore it attempts for perform the swap again and the files are no longer compatible since the swap has already occurred.

Expected behavior
We should prevent conformational swaps from being initiated on the first iteration after a restart from checkpoint. We will need to ensure the conformational swap is still recorded in rep_trajs.npy.

@ajfriedman22 ajfriedman22 self-assigned this Sep 27, 2024
@ajfriedman22 ajfriedman22 added the bug Something isn't working label Sep 27, 2024
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Fixed by PR #70

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