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Thermostats #263

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HomesGH opened this issue Jul 6, 2023 · 1 comment
Open

Thermostats #263

HomesGH opened this issue Jul 6, 2023 · 1 comment
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@cniethammer

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@HomesGH
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HomesGH commented Jul 6, 2023

There are a few thermostats in ls1, even though the slab-wise velocity scaling approach seems to be the latest and mainly used method (e.g. here). As calculating a NVE simulation is not directly possible, one way is to set the time in which the thermostat is active to e.g. 1 or 0. Nevertheless, it seems like there are still some thermostats active and also the explosion heuristics are not disabled when using the slab-wise thermostat.

Furthermore, it seems like values (e.g. _universalBTrans) related to a thermostat are still calculated even if the slab-wise thermostat is used.

I would be happy, if someone could shed some light on this issues.
@HomesGH
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HomesGH commented Jul 6, 2023

This is related to issue #140 about the NVE ensemble

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