#!/bin/bash #PBS -o logfile.log #PBS -e errorfile.err #PBS -l walltime=24:00:00 #PBS -l select=10:ncpus=10 #PBS -l pmem=20GB tpdir=`echo $PBS_JOBID | cut -f 1 -d .` tempdir=$HOME/scratch/job$tpdir mkdir -p $tempdir cd $tempdir cp -R $PBS_O_WORKDIR/* $tempdir
####################### pref='aiida' ############################## cat > job$tpdir.bands.in << EOF $PBS_O_WORKDIR, $tempdir &BANDS outdir = '/lfs/usrhome/phd/ph19d005/scratch/job111138' prefix = '$pref' lsym = .true spin_component = 1 ! spin_component = 2 fillband = 'new_bands.dat' / EOF ########################################################### mpiexec.hydra -np 100 -genv OMP_NUM_THREADS=1 -genv I_MPI_PIN=1 -genv I_MPI_FABRICS=shm:ofi /lfs/usrhome/phd/ph19d005/qe/qe-67/bin/bands.x < job$ tpdir.bands.in > job$tpdir.bands.out ################################################################ mv ../job$tpdir/job$tpdir.bands.in $PBS_O_WORKDIR/. mv ../job$tpdir/job$tpdir.bands.out $PBS_O_WORKDIR/. On Sat, Jan 23, 2021 at 4:16 PM Satyasiban Dash ph19d005 < [email protected]> wrote: > Dear members, > I am traying to calculate the band structure but it was crash ,I am > attaching the band,x input file please take a look and suggest. > > Thank You. >
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