Submitting Jobs

Job Template Introduction

VASP Job Template

#!/bin/bash
#BSUB -J VASP
#BSUB -q i64m512u       
#BSUB -n 128                                     
#BSUB -o out.%J                  
#BSUB -e err.%J                  

module load vasp/6.3.2
MPIEXEC=`which mpirun`
$MPIEXEC -genvall -machinefile $MPI_HOSTFILE vasp_std

#Template Explanation
#Line 1: Fixed format for shell scripts.
#Line 2: Specifies the job name, customizable.
#Line 3: Specifies the queue as i64m512u (default queue).
#Line 4: Specifies the total number of cores.
#Line 5: Specifies the standard output file.
#Line 6: Specifies the error output file.
#Lines 9, 10, and 11: VASP job commands. $MPI_HOSTFILE is an environment variable provided by the scheduler, which must be specified when crossing nodes. For Intel MPI, it's $MPI_HOSTFILE, and for OpenMPI, it's $OMPI_HOSTFILE.

Serial Task

Single core, single thread, using LAMMPS as an example

#!/bin/bash
#BSUB -J lammps-test
#BSUB -n 4
#BSUB -e err.%J
#BSUB -o out.%J

module load lammps/2022-serial
lmp=`which lmp`
$lmp  < in.crack

Submitting Jobs Command

source  /opt/jhinno62/unischeduler/etc/profile.unischeduler
jsub < lammps.sh

Interactive Job Submission

GPU Job

jsub -q gpu -n 8 -gpgpu 4 -Is bash

#Command Explanation
#-q: Followed by the queue name.
#-n: Followed by the number of cores.
#-gpgpu: Followed by the number of GPU cards.

CPU Job

jsub -q normal -n 8 -Is bash

#Command Explanation
#-q: Followed by the queue name.
#-n: Followed by the number of cores.