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#!/bin/bash
#SBATCH --job-name=2PC_0.6
#SBATCH --partition=general  # Set your desired partition/queue
#SBATCH --qos=serial
#SBATCH --time=08:00:00
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=1  # Adjust based on your requirements
#SBATCH --array=1-500
#SBATCH --mem=2gb  # Adjust based on your requirements

module purge
module load intel/2022b

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/scratch/zugec/again_ftorchbin/bin_two_outputs/lib64

fricExe=/scratch/zugec/compilation_reann/build_intel_intel_2022b_reann_mpi_hyp_two_outputs/bin/friction_dynamics_pes.x

PathToPos=/scratch/zugec/dynamics/test2PC/4x4/poscars

WorkDir=/scratch/zugec/dynamics/test2PC/4x4/delay_06

poscar_nb=${SLURM_ARRAY_TASK_ID}
mkdir traj-${poscar_nb}
for j in REANNCAR ETEMCAR INCAR
                do
                  ln -s "$(pwd)/${j}" ${WorkDir}/traj-${poscar_nb}
                done
cd traj-${poscar_nb}
cp ${PathToPos}/POSCAR-${poscar_nb} ./POSCAR

srun ${fricExe}

cd ..