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#!/bin/bash
#SBATCH --job-name=model_52
#SBATCH --partition=general  # Set your desired partition/queue
#SBATCH --qos=serial
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=1  # Adjust based on your requirements
#SBATCH --array=1-200
#SBATCH --mem=1gb  # Adjust based on your requirements

module purge
module load intel/2022b

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/scratch/zugec/build/Ftorch_intel_2022b_EDRbin/lib64

fricExe=/scratch/zugec/build/fricdyn/build_intel_2022b_reann_EDR/bin/friction_dynamics_pes.x

PathToPos=/scratch/zugec/fric_dynamics/another_try/poscars

WorkDir=/scratch/zugec/fric_dynamics/another_try/52

poscar_nb=${SLURM_ARRAY_TASK_ID}
mkdir traj-${poscar_nb}

ln -s "$(pwd)/REANNCAR" ${WorkDir}/traj-${poscar_nb}
ln -s "$(pwd)/ETEMCAR" ${WorkDir}/traj-${poscar_nb}
ln -s "$(pwd)/INCAR" ${WorkDir}/traj-${poscar_nb}


cd traj-${poscar_nb}
cp ${PathToPos}/POSCAR-${poscar_nb} ./POSCAR

srun ${fricExe}