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job_plot
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job_plot
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#!/bin/bash
#SBATCH --job-name=GaSe_plot
#SBATCH --time=3:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=26
#SBATCH --cpus-per-task=1
#SBATCH --account=<ACCOUNT>
#SBATCH --mail-user=<EMAIL>
#SBATCH --mail-type=END,FAIL
#SBATCH --error=error1.txt
#SBATCH --output=output1.txt
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export MV2_ENABLE_AFFINITY=0
export I_MPI_PIN_DOMAIN=auto
export I_MPI_PIN_ORDER=bunch
export KMP_AFFINITY=compact,granularity=fine,1
module load ic/ic-2019.3.199
module load mvapich2/mvapich2-2.3.1-ic-2019.3.199
PPN=$(( $SLURM_NTASKS_PER_NODE * $SLURM_JOB_NUM_NODES ))
echo "number of MPI processes = $PPN"
echo "number of OpenMP threads = $OMP_NUM_THREADS"
mpirun -np 26 fat_band_plot Ga 2 Se 2 1 -0.7604 1
| 1- no SO
| 2 - SO
| EVBM
| create data file for first atom