#!/bin/tcsh
#SBATCH -J Wf-10br-SCF
#SBATCH --mail-user=jir520@mail.usask.ca
#SBATCH --mail-type=END
#SBATCH --nodes=15
#SBATCH --ntasks-per-node=32
#SBATCH --mem-per-cpu=0
#SBATCH --time=00-04:00
#SBATCH --get-user-env
#SBATCH --account=def-jerzy


module use /home/$USER/modulefiles
 module load wien2k/18.2-usask-01

echo "NTASKS  = $SLURM_NTASKS"
setenv SCRATCH /scratch/jaya/WIEN2k18/WF-010-131SC-y10Br-scf
                          # set it to recommended value
echo DIRECTORY = $SLURM_SUBMIT_DIR
echo WIENROOT = $WIENROOT
echo SCRATCH = $SCRATCH
echo "Got $SLURM_NTASKS cores"
echo nodelist "$SLURM_JOB_NODELIST"
srun hostname -s  >slurm.hosts
set proclist=`cat slurm.hosts|sort`
set nproc=$SLURM_NTASKS
set nproc0=$nproc

rm .machines
set i=1
while ($i <= $nproc0 )
echo "1:$proclist[$i]" >>.machines
@ i ++
##@ i ++      # uncomment if you want to use only every second proc
end
echo "granularity:1" >>.machines
echo "extrafine:1" >>.machines
echo ' ' >>.machines

##Create .processes
##x lapw1 -p -d >&/dev/null
lapw1para_lapw lapw1.def


###############################
## Now put you wien2k command like:

runsp_lapw -p -i 140 -cc 0.0001 -ec 0.00001