AMBER Archive (2008)

Subject: AMBER: Restart MD Simulation

From: dpandit_at_brandeis.edu
Date: Fri May 23 2008 - 16:56:23 CDT

Hi:
I am using following script to restart my job which was aborted due to
server failure but I am unable to get it running. I am using restart
file but I am not sure what am I doing wrong?

Thank you.
Deepa

#!/bin/bash
#$ -S /bin/bash
#$ -N pro_hGH_May23
#$ -pe mpich 8
#$ -M dpandit_at_brandeis.edu
#$ -m bes
mpirun -np 8 /share/apps/amber9/exe/sander.MPI -O -i pro_hGH_apr21.in
-p hgh_sol_apr7.prmtop -c pro_hGH_5.rst -r pro_hGH_5_rst.rst -o
pro_hGH_5_rst.out -x pro_hGH_5_rst.mdcrd
gzip -9 pro_hGH_5_rst.mdcrd
echo "DONE"

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