bug in xz pressure coupling

glotzerlab / hoomd-blue

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

http://glotzerlab.engin.umich.edu/hoomd-blue

BSD 3-Clause "New" or "Revised" License

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Closed joaander closed 7 years ago

joaander commented 7 years ago

Original report by Tim Moore (Bitbucket: tcmoore3, GitHub: tcmoore3).

The xz pressure coupling doesn't actually couple the x and z box vectors. See my example. The bug is here.

I submitted PR with this bugfix.

joaander commented 7 years ago

Thanks for finding this.

joaander commented 7 years ago

Merged in tcmoore3/hoomd-blue/npt-coupling-bugfix (pull request #343)

Fix xz coupling bug

fixes #248