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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