[gmx-users] maxh not causing termination

Ben Reynwar ben at reynwar.net
Mon Dec 19 03:51:42 CET 2011


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?

Cheers,
Ben



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