> On Apr 7, 2016, at 7:47 AM, ABHIJEET CHOWDHURY <f2013854.pilani.bits-pilani.ac.in> wrote:
>
> Hello
>
> Are you talking about this:
> mpirun -np 4 sander.MPI -i gb_md_eq14.in -o mi_eq14.out -p top_mirna
> -c mi_eq13.rst -r mi_eq14.rst -x mi_eq14.crd -ref mi_eq2.rst -inf
> mdinfo
>
> I have done this for all 21 simulations and compiled it into a script.
> Which when I run gives me no error message but at the 14th one it does
> not creates a .rst file because of which further simulations don't get
> processed.
>
> I am also attaching the .out file for the 14th one. Please look into it also.
There is no error message printed in that output file. There is a good chance that the actual error is printed somewhere else. Check the standard error stream from your script.
There are so many ways that a job can die or be killed that have nothing at all to do with Amber that it's impossible to even try to suggest how to fix it.
HTH,
Jason
>
> Thank you.
>
> Regards,
> Abhijeet Chowdhury
> Student
> Birla Institute of Technology and Science (BITS)
> Pilani 333 001, Rajasthan, INDIA
> <mi_eq14.out>
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Received on Thu Apr 07 2016 - 09:30:03 PDT
