Jobexample.sh
一般submission 使用標準standard
#!/bin/bash #SBATCH --job-name=Vpit-1 #SBATCH --nodes=1 #SBATCH --ntasks=1 #SBATCH --cpus-per-task=4 #SBATCH --mem=10g #SBATCH --time=24:00:00 #SBATCH --nice=0 #SBATCH --partition=standard #SBATCH --output=/home/yrwu/nas1/job/2D-DDCC/slurm-%j.out #SBATCH --error=/home/yrwu/nas1/job/2D-DDCC/slurm-%j.err cd /home/yrwu/nas1/job/2D-DDCC/ export MKL_NUM_THREADS=4 export OMP_NUM_THREADS=4 2D-ddcc.exe lateral_LED_with_random_different_lifetime_1um_In0.37_9QW_1Vpit_D180nm5.inp wait
For Quantum Expresso
#!/bin/bash #SBATCH --job-name=DFT #SBATCH --partition=long #SBATCH --nodes=1 #SBATCH --ntasks-per-node=64 #SBATCH --mem=300G # 很重要 這是全部的記憶體 超過就會被砍掉 #SBATCH --time=900:00:00 #SBATCH --nice=15 #SBATCH --output=/home/xxxxx/DFT/DFT_2023_Tutorial/Material/WSSe/slurm-%j.out #SBATCH --error=/home/xxxxx/DFT/DFT_2023_Tutorial/Material/WSSe/slurm-%j.err
cd /home/xxxxx/DFT/DFT_2023_Tutorial/Material/WSSe/
export OMP_NUM_THREADS=1 export OMPI_MCA_btl="self,vader,tcp" # 不要使用infini band 直接使用share memory
srun -n 64 /home/xxxxx/DFT/QE/QE6.7/bin/pw.x < scf.in > scf.out # mpirun 改srun sleep 20 srun -n 64 /home/xxxxx/DFT/QE/QE6.7/bin/pw.x < bands.in > bands.out sleep 20 srun -n 64 /home/xxxxx/DFT/QE/QE6.7/bin/bands.x < bands_pp.in > bands_pp.out wait