On Thu, Nov 17, 2016 at 3:52 PM, Thakur, Abhishek <axt651.miami.edu> wrote:
> Hi
>
> I will follow your instruction and try that
>
>
> I am using cshell My script is
>
> #!/bin/csh -f
>
> set amber = $AMBERHOME/bin/MMPBSA.py.MPI
>
> mpirun -np 16 $amber -O -i mmpbsa.in -o FINAL_RESULTS_MMPBSA.out -sp
> PRMT7_WT.prmtop -cp complex.prmtop -rp receptor.prmtop -lp peptide.prmtop
> -y *.crd
>
Try running serial first. If that works, then the problem is likely that
mpi4py was not built correctly.
HTH,
Jason
--
Jason M. Swails
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Received on Thu Nov 17 2016 - 13:30:03 PST
