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comment out clang tidy and ensure src has subvolume before exiting on… #503

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merged 1 commit into from
Sep 6, 2023

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GregorySchwing
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Development branch doesnt build because of clangtidy. I commented it out.
Also, targeted swap has some logic where it deduces which box to use depending on where the subvolume.

However, if the subvolume doesnt have a certain molecule, GOMC terminates thinking the resevoir is empty.

@jpotoff
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jpotoff commented Jun 16, 2023

Why would we have a subvolume in box 1 (the reservoir) of a GCMC simulation?

@GregorySchwing
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Why would we have a subvolume in box 1 (the reservoir) of a GCMC simulation?

So the method starts with some box being the src and some box being the dest.

If the src is the resevoir, which doesnt have a subvolume, as you would expect, GOMC will try looking for molecules in the subvolume of the simulation box, which is in box 0. If there are no molecules in the subvolume yet, GOMC then returns the NO_MOLECULES state. However, recall the initial src box was the resevoir, so now we have the situation of NO_MOLECULES and src is resevoir. Hence it exits.

The source of the problem is the logic tries to salvage the move if there is no subvolume in the src (which is randomly chosen and can be the reservoir), but results in an error if the subvolume is empty.

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@LSchwiebert LSchwiebert left a comment

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I'm approving the PR. Note that my PR, which isn't ready yet, will have a more permanent fix for the clang-tidy issue -- it runs clang-tidy only if you run metamake.sh with the -t flag.

@jpotoff jpotoff merged commit ead59f2 into GOMC-WSU:development Sep 6, 2023
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3 participants