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Limit atom energy change in fix dt/reset #933
Allow limiting of the maximum energy change of an atom in fix dt/reset in addition to the existing distance limit. Useful especially for high-energy irradiation.
Risto Toijala @ University of Helsinki (only this implementation)
No backwards incompatible changes. The energy change limit itself has been in use in the PARCAS MD code for years.
Minimal changes. Everything works as before unless the new feature is used.
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Further Information, Files, and Links
Original article (see section 4.1): http://www.acclab.helsinki.fi/~knordlun/pub/Nor94b.pdf
Nice option to add to fix dt/reset - thanks for contributing it. I'm somewhat unclear from the doc page, if the new option is imposed in addition to the Xmax criterion, or meant to be allowed as an alternative?
Yes, the new option is meant to be imposed in addition to the Xmax criterion. As a user, I would expect both criteria to be checked. The fix is meant to limit the timestep to a value that does not lead to unphysical results, and both long distances and large changes in energy can lead to problems. I cannot imagine anyone (at least at our lab) turning of either criterion when performing irradiation simulations.
yes, something like that sentence plus: In other words the new timestep will be small enough to meet both criteria.
If you change the doc file, I'll approve the PR - thanks!