#!/bin/tcsh -f

#$ -V
#$ -A TG-MCB060028N		# Allocation number to charge
#$ -N RC.4.FC30		# Job Name
#$ -j y			# combine stderr & stdout into stdout
#$ -o $JOB_NAME.o$JOB_ID     # Name of the output file (eg. myMPI.oJobID)
#$ -pe 16way 48               	# Requests 16 tasks/node, 48 cores total
#$ -q normal                  	# Queue name
#$ -l h_rt=00:10:00           	# Run time (hh:mm:ss)
#set -x                       	# Echo commands, use "set echo" with csh

cd /share/home/01138/tg804165/81_qmAtoms/Amber-Reactant/Amber/MD/MD_afterMin/NoRestraints/MD-noMin/FC30/RC.4
    
## ------ Production ----------


ibrun $TACC_AMBER_BIN/pmemd -O -i ./MD.in -c ./0ps.rst -p ./1.minimize_H.simulaid.solv.top -o ./500ps.out -r ./500ps.rst -x ./500ps.trj -inf mdinfo
cp chi_vs_t_MD 500ps.chi_vs_t
gzip 500ps.trj