[Chemicalphysicstheory] Running Vasp on Vera2

[Rasmus Svensson]

Hello,


VASP 5.4.4 with VTST-tools is compiled and working on Vera2 now. (No queue on the new nodes on vera2, yey!)


If you want to run on vera2 you can use the new skylake nodes, but then you also need to make a reservation for Rocky Linux 8(!).


Here is a small submit-script for vera2:


#!/usr/bin/env bash

#SBATCH -p vera

#SBATCH -A C3SE2022-1-13

#SBATCH -J run

#SBATCH --reservation=rocky8

#SBATCH -N 1

#SBATCH -n 32

#SBATCH -t 10:00:00

#SBATCH -o stdout

#SBATCH -e stderr


module purge


module load VASP/5.4.4.10112017-intel-2021a-vtst


#export NCORES=$(($SLURM_JOB_NUM_NODES*64))


#ulimit -s unlimited


mpirun vasp_std


Cheers,

Rasmus
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