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softmaterialslab / nanoconfinement-md

This code allows users to simulate ions confined between material surfaces that are nanometers apart, and extract the associated ionic structure.
Apache License 2.0
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wrapper script changed. #69

Closed kadupitiya closed 6 years ago

kadupitiya commented 6 years ago

wrapper script changed.

kadupitiya commented 6 years ago

@jadhao Please approve this. Now app runs on https://www.rcac.purdue.edu/compute/conte cluster. I have changed the code to request 64 total cores: 4 nodes each having 16 cores.

kadupitiya commented 6 years ago

@jadhao I had to do the wall time without the derived equation as that equation is for constant simulation stepsize. Now it works fine I think. Can you merge this and we can ask for a fresh install? Thanks