[Wien] Problem with sbatch job

[Neeraj Kulhari]

Problem is solved as I forgot to source bashrc.
Thankyou

On Mon, 16 May, 2022, 12:25 pm Neeraj Kulhari, <
neerajkulhari041993 at gmail.com> wrote:

> Dear Team,
> I am working with WIEN2k on HPC. While I am running commands on the
> terminal it is working fine. But when I am submitting the job script, I am
> getting pbe.scf but it just contains commands used for running lapw. I am
> pasting my job script.
> I am stuck with that.
> Thanks and regards
> #!/bin/bash
> #SBATCH --time=00:30:00        # Walltime in hh:mm:ss    ! keep small time
> #SBATCH --nodes=1              # Number of nodes   ! Keep it 4 but we can
> change as per job conditions
> #SBATCH --ntasks-per-node=24
> #SBATCH --cpus-per-task=2      # Number of OpenMP threads for each MPI
> process/rank  ! Do not change
> #SBATCH --mem=300000           # Per nodes memory request (MB),  max mem
> is 375GB  ! Do not change
> #SBATCH --account=*  # no change
> #SBATCH --job-name=relax           # change it as per case
> #SBATCH --partition=g100_usr_prod    # do not change
> #module load wien2k
> export OMP_NUM_THREADS=4
>
> case=pbe
> # Use , as list seperator
> IFS=','
> # Convert string to array
> hcpus=($SLURM_JOB_CPUS_PER_NODE)
> unset IFS
>
> declare -a conv
>
> # Expand compressed slurm array
> for cpu in ${hcpus[@]}; do
>      if [[ $cpu =~ (.*)\((.*)x\) ]]; then
> # found compressed value
> value=${BASH_REMATCH[1]}
> factor=${BASH_REMATCH[2]}
> for j in $(seq 1 $factor); do
>    conv=( ${conv[*]} $value )
> done
>      else
> conv=( ${conv[*]} $cpu )
>      fi
> done
>
> # Build .machines file
> rm -f .machines
>
> nhost=0
>
> echo ${conv[@]};
>
> IFS=','
> for node in $SLURM_NODELIST
> do
>     declare -i cpuspernode=${conv[$nhost]};
>     for ((i=0; i<${cpuspernode}; i++))
>     do
> echo 1:$node >> .machines
>     done
>     let nhost+=1
> done
>
> echo 'granularity:1' >>.machines
> echo 'extrafine:1' >>.machines
>
> # .machines file complete
>
> # Run your caclulation
> # case name = directory name
> case=${PWD##*/}
>
> # change editor settings
> EDITOR2=$EDITOR # save settings
> export EDITOR=cat # prevent opening files for editing
>
> # initialization
> #cp /path/to/mstar/test_files/W2k/Si.struct ${case}.struct
>
> # run SCF without SOC
> #run_lapw -ec 0.0001 -cc 0.001 -p
> #run_lapw -ec 0.00001 -p -cc 0.001 -i 400 -fc 0.5 -dftd3 -min -NI
> #cp -rf ../pbe ../pbe_scf
>
> #echo "100" > kgenpt
> #echo "0" >> kgenpt
> #x_lapw kgen  < kgenpt
>
>
> #FER=$(grep :FER $case.scf | tail -n 1 | awk '{print $10}')
> #sed -i 's/0.xxxx/'$FER'/g' $case.insp
>
>
> x_lapw lapw1 -p
> x_lapw lapw2 -fermi  -p
> x_lapw optic  -p
> x_lapw joint -p
> x_lapw kram -p
>
> x_lapw lapw1 -band -p
> x_lapw lapw2 -band -qtl -p
> x_lapw spaghetti -p
>
> x_lapw lapw1 -p
> x_lapw lapw2 -qtl -p
> x_lapw tetra -p
>
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