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#!/bin/bash
#SBATCH --job-name=my_calc
#SBATCH --nodes=1
#SBATCH --tasks-per-node=16
#SBATCH --output=%x_%j.log

ATK=/usr/synopsys/quantumatk/W-2024.09
export LD_LIBRARY_PATH=$ATK/mpi/lib:$LD_LIBRARY_PATH
export HDF5_USE_FILE_LOCKING=FALSE
export OMP_NUM_THREADS=1
export MKL_NUM_THREADS=1

$ATK/mpi/bin/mpiexec -n $SLURM_NTASKS $ATK/bin/atkpython script.py


`sbatch job.sh`
`squeue -u $USER`
`sinfo`
`scancel <JOBID>`
`sacct -j <JOBID>`
`scontrol show job <JOBID>`