[gmx-users] how to continue simulation?

Erik Lindahl lindahl at csb.stanford.edu
Thu Jul 8 14:46:34 CEST 2004

> Do also check the queue system for automatic continuation of jobs. With
> PBS you can let a job start as soon as the previous one has finished.

Just to add to what David said: If the job manager sends a SIGHUP (kill 
-1) 30 seconds before it really kills the job, Gromacs will save the 
current frame in the trajectory and finish in a clean way. If this 
works you don't have to make sure the simulation is shorter than 24 

You can then add a tpbconv command in your job script and just have 
Gromacs do automatic continuations indefinitely.



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