Apologies for my oversight. The file is now attached.
Thank you for your help
Regards
George
On Feb 25, 2014, at 8:58 PM, Jason Swails <jason.swails.gmail.com> wrote:
>
>
>> 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
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Feb 25 2014 - 17:30:02 PST
