> On Feb 25, 2014, at 5:16 PM, George Tzotzos <gtzotzos.me.com> wrote:
>
> Jason, Bill,
>
> Thanks a lot. I have made several repetitions. It always hangs.
>
> In the last couple, it aborted on rank 10. I’m attaching the _MMPBSA_complex_gb.mdout.10 and 11.
> I’m also attaching the input script. In the last run, I set mol surf=1
> Finally, I’m also attaching the prmtop and inpcrd files.
>
> Once again thanks for looking into the problem.
I think cpptraj is having a problem with the surface area calculation (the error occurs on whatever thread starts cpptraj first).
Also, I don't see any attachments...?
All the best,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Feb 25 2014 - 16:30:03 PST
