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Fix the MPI test for the CSVR thermostat in test_thermostat #88

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mortele opened this issue Apr 21, 2021 · 2 comments
Open

Fix the MPI test for the CSVR thermostat in test_thermostat #88

mortele opened this issue Apr 21, 2021 · 2 comments
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testing Unit-, or otherwise

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@mortele
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mortele commented Apr 21, 2021

Numbers are based on the old 2007 paper implementation and no longer correspond perfectly to the implementation following the 2008 Comput. Phys. Commun. paper (please don't ask me why). I will fix this at a later date when I hate the thermostat less.

@mortele mortele added the testing Unit-, or otherwise label Apr 21, 2021
@mortele mortele self-assigned this Apr 21, 2021
@sigbjobo
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sigbjobo commented Apr 21, 2021

Please check also that the seed is independent for the different MPI tasks. This was not an issue for the serial but could be for MPI.

@mortele
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mortele commented Apr 22, 2021

Please check also that the seed is independent for the different MPI tasks. This was not an issue for the serial but could be for MPI.

I agree that this could be an issue in general, but in this specific case the scaling is done globally with the same factor across all MPI ranks by design. I actually just generate the N(0, 1) and χ²(3N - 1) numbers on the root rank and broadcast them to the others, to make sure they are always identical.

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