#!/bin/tcsh
#                         {use bash}
#$ -V
#                         {inherit submission environment}
#$ -cwd
#                         {use submission directory}
#$ -N OpenAtom 
#                         {jobname (mycalc)}
#$ -o $JOB_NAME.o$JOB_ID
#                         {errput name jobname.ejobid}
#$ -pe 16way 16 
#                         {use 16cores/node, 32 cores total}
#$ -q normal
#                         {queue name}
#$ -l h_rt=00:15:00
#                         {request 1.5 hours}

#module unload mvapich2
#module swap pgi intel
#module load mvapich2
#module load fftw2/2.1.5

 set echo                  
#			  {echo cmds, use "set echo" in csh}
 ./tidy water
ibrun ../../../binary/OpenAtom cpaimd_config.1 water.input_ees_on >& test.1.out