[DFTB-Plus-User] MD-DFTB jobs get stuck

nkarimov nkarimov at uci.edu
Thu May 30 18:10:51 CEST 2019


I need to perform Molecular Dynamics DFTB calculations.

But, every time, I have the following problem: the job stopped producing 
output, while still running.
Jobs got stuck after different number MD steps (it can be after 1000 or 
15000 steps).
Same problem for NVE and NVT jobs.

Maybe someone can give me suggestions about what could be causing the 

Natalia Karimova

University of California, Irvine
Chemistry Department

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