[gmx-users] maxh not causing termination

[Mark Abraham]

On 12/19/2011 1:51 PM, Ben Reynwar wrote:
> I'm having a problem with gromacs not terminating as expected when
> using the maxh option.
> It is an REMD simulation with 32 replicas.
> I'm specifying -maxh 24 and as expected see the following in the stderr output.
>
> Step 773882: Run time exceeded 23.760 hours, will terminate the run
>
> Step 773876: Run time exceeded 23.760 hours, will terminate the run
>
> Step 773880: Run time exceeded 23.760 hours, will terminate the run
>
> etc
>
> However I can see that the output files continued to be written for
> another hour until at 25 hours the simulation was terminated by the
> queueing system.
> No checkpoint files were produced.  The output files show that the
> simulation continued until about step 797000.
>
> I've done similar things previously without running into this problem.
>   Anyone have any ideas for what stupid mistake I could be making?

Perhaps none. What GROMACS version is this? Does the latest version have 
the same behaviour?

Mark

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