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/xxxx/job/2D-DDCC/slurm-%j.out
#SBATCH --error=/home/xxxx/job/2D-DDCC/slurm-%j.err
cd /home/xxx/job/2D-DDCC/
export MKL_NUM_THREADS=4
export OMP_NUM_THREADS=4
2D-ddcc.exe inputfile.inp
wait

Please save it as the job.sh, then type the following commands to submit the job

sbatch job.sh 

query job

squeue

cancel job

cancel jobid 

More detail: How to submit job

For Quantum Expresso

#!/bin/bash
#SBATCH --job-name=DFT
#SBATCH --partition=long
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=64
#SBATCH --cpus-per-task=1
#SBATCH --mem=300G      # 很重要 這是全部的記憶體 超過就會被砍掉 這個CASE 每個CORE會分配 300/64 
#SBATCH --mem-per-cpu=4G     # 很重要 配置每個task使用記憶體最多不超過4G 超過會被刪掉 上下兩個選一個使用
#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          # #SBATCH --cpus-per-task=1 OMP_NUM_THREADS=1   , --cpus-per-task=4 OMP_NUM_THREADS=4
export OMPI_MCA_btl="self,vader,tcp"     # 不要使用infini band 直接使用share memory 
#export OMPI_MCA_btl_base_warn_component_unused=0    # 或是使用這兩個取代 export OMPI_MCA_btl="self,vader,tcp"
#export OMPI_MCA_btl="^openib"
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

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jobexample.sh
How to submit job
related commands