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 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists