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Ta2O5.job 463 B
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#!/bin/bash
#SBATCH --nodes=50
#SBATCH --ntasks=650
#SBATCH --ntasks-per-node=13
#SBATCH --cpus-per-task=4
#SBATCH --output=ta205-out.%j
#SBATCH --error=ta205-err.%j
#SBATCH --mem=90GB
#SBATCH --time=01:30:00
#SBATCH --partition=batch
#SBATCH --account=prpb74
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module load Intel IntelMPI imkl
#module load intel-para/2018b-mt
QE_HOME=$PROJECT_cprpb74/prpb7400/q-e-qe-6.3
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export OMP_NUM_THREADS=4
srun -n 650 $QE_HOME/bin/pw.x -npool 26 -input Ta2O5-2x2xz-552.in