[gmx-users] Restarting the job on a remote cluster

Quyen V. Vu vuqv.phys at gmail.com
Mon Jun 18 14:26:21 CEST 2018


> I had two MD simulations running on a remote cluster through my putty
> session. One for 50 ns and the other for 30 ns. However, due to an
> unfortunate event, my session was closed as the windows machine shut down.
> I have two questions now.
> 1. How do I find out until where the simulation was completed?

​you can check on your simulation *.log file

> 2. How do I continue the MD run if possible, from where the run stopped
> abruptly?
GROMACS will use the checkpoint to restrat the simulation​


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