学校平台常用软件脚本范例

1、MS脚本范例

#!/bin/bash

#############By klarke_zhu at usst 516 office one@304###

###examples:need 56 cpus,2 nodes, each 28 cpus

#SBATCH  --job-name=klarke

#SBATCH  --nodes=2

#SBATCH  --ntasks=56

#SBATCH  --ntasks-per-node=28

#################option as needs#############

###option: each node use the number of GPU

###SBATCH  --gres=gpu:4

###option: apply for memory left for use

###SBATCH  --mem=10G

###################################################

###distribution parts,choose between:batch, low  and  gpu

#SBATCH -t 2400:00:00

#SBATCH  --partition=batch

##SBATCH --workdir='$home'

#SBATCH  --output=%j.out

#SBATCH  --error=%j.err

#cd $SLURM_SUBMIT_DIR

#

####srun hostname -s | sort -n >slurm.hosts

#get cpu numbers for run

#export ncpus=`srun hostname -s | sort -n | wc -l`

#get nodes for use and write in CFX -par-dist format

#export pnodes=`srun hostname -s | sort -n  | tr \n ,`

/public/software/apps/MS2019/BIOVIA/MaterialsStudio19.1/etc/CASTEP/bin/RunCASTEP.sh -np 56 -q batch CeO2

2、ATK脚本范例

#!/bin/bash

# Job name

#SBATCH --job-name atktest

#SBATCH --ntasks=8                      # Number of MPI ranks

#SBATCH --nodes=1                       # Number of nodes

#SBATCH --ntasks-per-node=8              # How many tasks on each node

#SBATCH --partition=low

# Export all environment variables

#SBATCH --export=ALL

#SBATCH -t 24:00:00

#SBATCH --output=%j.out

#SBATCH --error=%j.err

QATKROOT=/public/software/apps/QuantumATK/QuantumATK-P-2019.03-SP1

export ATK_EXE=${QATKROOT}/bin/atkpython

export MPI_EXE=${QATKROOT}/libexec/mpiexec.hydra

export SNPSLMD_LICENSE_FILE=27020@iadmin1

#export MKL_DYNAMIC=TRUE

${MPI_EXE} -n 8 -ppn 8 ${ATK_EXE} test.py > test.log

3、COMSOL脚本范例

#!/bin/bash

#SBATCH --job-name=comsol ###作业名称

#SBATCH --nodes=2 ###使用节点数量

#SBATCH --ntasks-per-node=2  ###每个节点的进程数

#SBATCH --partition=low   ###使用的分区，目前有3个分区

#SBATCH --output=%j.out ###作业正确输出文件,%j代表作业ID

#SBATCH --error=%j.err  ###作业错误输出文件

MODELTOCOMPUTE=micromixer_cluster.mph                  ### input model name

INPUTFILE=${HOME}/${MODELTOCOMPUTE}                    ###input model path

OUTPUTFILE=${HOME}/${MODELTOCOMPUTE}.out                   ###output path

BATCHLOG=${HOME}/${MODELTOCOMPUTE}.log                 ###log path

/public/software/apps/COMSOL/COMSOL55/Multiphysics/bin/comsol batch -mpibootstrap slurm -inputfile ${INPUTFILE} -outputfile ${OUTPUTFILE} -batchlog ${BATCHLOG} -alivetime 15 -prefermph -recover -mpidebug 10