Untitled

#!/bin/bash
#SBATCH --job-name=m51_4x4_1
#SBATCH --partition=general  # Set your desired partition/queue
#SBATCH --qos=regular
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=1  # Adjust based on your requirements
#SBATCH --mem=3gb  # 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/part_one

for poscar in ${PathToPos}/POSCAR-22*;

do
           base=$(basename ${poscar})
           poscar_nb=$(echo ${base} | tr -dc '0-9')
           mkdir traj-${poscar_nb}
           for j in REANNCAR ETEMCAR INCAR
                do
                  ln -s "$(pwd)/${j}" ${WorkDir}/traj-${poscar_nb}
                done
           cd traj-${poscar_nb}
           cp ${poscar} POSCAR
	   srun ${fricExe}

	   sleep 10

           cd ..


done