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.
Thank you.
Regards,
Abhijeet Chowdhury
Student
Birla Institute of Technology and Science (BITS)
Pilani 333 001, Rajasthan, INDIA
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Received on Thu Apr 07 2016 - 05:00:03 PDT
