Script.s

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#! /bin/tcsh
# @ job_type = parallel
# @ class = class_a
# @ group = iciq08
# @ initialdir = .
# @ output = OUT/ivp.$(schedd_hostname).$(jobid).$(stepid).out
# @ error = OUT/ivp.$(schedd_hostname).$(jobid).$(stepid).err
# @ restart = no
# @ requirements = (Feature == "myrinet" )
# @ total_tasks = 32
# @ blocking = unlimited
# @ queue


# Define execution

#enviroment

setenv MP_EUILIB gm
setenv OBJECT_MODE 64
setenv MP_RSH ssh

# Reserved nodes
setenv MLIST machine_list_$LOADL_STEP_ID

/opt/ibmll/LoadL/full/bin/ll_get_machine_list > $MLIST


set NPROCS=`cat ${LL_MACHINE_LIST} | wc -l`


cd /gpfs/scratch/iciq08/iciq08494/$i/$j/$k

# Run our program
mpirun -np ${NPROCS} -machinefile ${LL_MACHINE_LIST}  /gpfs/apps/VASP/4.6.28/bin/vasp_vtstcode