Question about running DPLR MD #4447
Alexandrina-Chen
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@ChunyiZh @Yi-FanLi please take a look when you get a chance. |
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Dear community,
I am recently learning how to train and run with a DPLR model. But I am facing some inconsistency between the manual (https://docs.deepmodeling.com/projects/deepmd/en/master/model/dplr.html) and a CSI workshop input (https://github.com/CSIprinceton/workshop-july-2023/blob/main/hands-on-sessions/day-3/8-deep-potential-long-range/3-md/in.lammps).
Here I quote from the manual
Notice that it says "The thermostat is applied to only real atoms."
However, in a csi workshop lammps input for DPLR
I tried to run the simulation with the above input, it seems doing well. I understand that it runs w/o error doesn't mean it is running as expected.
Therefore I just want to confirm that, is it mandatory to make sure that the
fix nvt/npt
should only be applied for thereal_atom
group?Thank you in advance!
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