Optimal Parallelisation on VSC-4
Posted: Wed Sep 08, 2021 11:51 am
Dear VASP Team and VASP colleagues,
do you have experience, regarding what settings one should choose so that VASP runs optimally on the VSC-4 Cluster (https://vsc.ac.at/systems/vsc-4/)?
For the phonon calculations that I perform, large super cells are needed (in the order of 800 atoms per unit cell).
See the attached INCAR-file and job submission script for my current settings. My current parallelisation settings in the INCAR file are:
NCORE = 24
LPLANE = .TRUE.
NSIM = 4
KPAR = 1
I noticed, that most calculations do not converge when setting NCORE=48, while NCORE=24 solves that problem.
In the job submission script, I use:
#SBATCH --tasks-per-node=48
I already contacted the VSC team, which referred me to you. I am looking forward to your answers.
Best Regards,
Lukas Reicht
do you have experience, regarding what settings one should choose so that VASP runs optimally on the VSC-4 Cluster (https://vsc.ac.at/systems/vsc-4/)?
For the phonon calculations that I perform, large super cells are needed (in the order of 800 atoms per unit cell).
See the attached INCAR-file and job submission script for my current settings. My current parallelisation settings in the INCAR file are:
NCORE = 24
LPLANE = .TRUE.
NSIM = 4
KPAR = 1
I noticed, that most calculations do not converge when setting NCORE=48, while NCORE=24 solves that problem.
In the job submission script, I use:
#SBATCH --tasks-per-node=48
I already contacted the VSC team, which referred me to you. I am looking forward to your answers.
Best Regards,
Lukas Reicht