res:magnus
Table of Contents
Magnus cluster
Info
Workload manager - SLURM
Run script example
VASP with Occupation Matrix Control
#!/bin/bash #SBATCH -J my_job_LiMnO2 #name of job #SBATCH -N 1 #number of nodes #SBATCH -n 16 #number of cores #SBATCH -o %x.e%j #out file path #SBATCH -e %x.e%j.err #err file path #SBATCH --mem-per-cpu=7675 #memory limit #SBATCH -p AMG-medium #type of schedule: AMG (24 h limit), AMG-medium (72 h), AMG-long (336 h) module load Compiler/Intel/17u8 Q-Ch/VASP/5.4.4_OMC ScriptLang/python/3.6i_2018u3 Q-Ch/Gaussian/16.RevA03 ulimit -s unlimited # cd /home/user/project_folder # provide the folder if the script is submitted not from project folder mpirun vasp_std >log
LAMMPS
#!/bin/bash #SBATCH -J meltcool10Kpps # job name, should coincide with input filename #SBATCH -N 1 #SBATCH -n 8 # number of cores #SBATCH -o %x.e%j #SBATCH -e %x.e%j.err #SBATCH --mem-per-cpu=8gb export OMP_NUM_THREADS="'${SLURM_CPUS_PER_TASK:-1}'" echo 'SLURM_NTASKS' $SLURM_NTASKS$ module load Compiler/Intel/18u4 module load Q-Ch/LAMMPS/20Nov2019/intel/2018u4 mpirun -np ${SLURM_NTASKS} lammps -sf opt -pk omp ${OMP_NUM_THREADS} -in $SLURM_JOB_NAME.lam -log $SLURM_JOB_NAME.out >$SLURM_JOB_NAME.stdout
res/magnus.txt · Last modified: 2023/04/21 21:29 by a.boev