#!/bin/bash
### Change to the current working directory:
#$ -cwd
#$ -N hAC2
#$ -S /bin/bash
#$ -M hbaldoni@unsl.edu.ar
#$ -m eas
#$ -cwd
#
# to use OpemMPI
source /share/apps/amber11/A11.profile
uname -n
date
#=== Produccion ================================

i="1"
while [ $i -le 10 ]

do 
mv md.rst md.crd 

mpirun -np 4 /share/apps/amber11/bin/pmemd.MPI -O -i ./prod_N.in -o ./md.out -p ./2FOU_md.top -c ./md.crd -ref ./md.crd -x ./md.trj -e ./md.ene -inf ./infomd -r ./md.rst

 mv md.out  md_$i.out
 mv md.trj  md_$i.trj
 mv md.ene  md_$i.ene
 cp md.rst  md_$i.rst
 mv logfile logfile_$i

 gzip  md_$i.out
 gzip  md_$i.ene
 gzip  md_$i.rst
 gzip  md_$i.trj         

i=`expr $i + 1`
done

mail -s "Job hCA2 Finalizado" "hbaldoni@unsl.edu.ar" < infomd

#-------------------------------FIN---