#!/bin/bash
#SBATCH -o %x.e%j
#SBATCH -e %x.e%j.err
#SBATCH -N 1        ## --nodes=
#SBATCH -n 8       ## --cpus-per-task=
#SBATCH -t 24:00:00
#SBATCH --mem=0

echo 'JOB_NAME' $SLURM_JOB_NAME
echo 'JOB_ID' $SLURM_JOB_ID
echo 'JOB_CPUS_PER_NODE' $SLURM_JOB_CPUS_PER_NODE
hostname
date

module load devtools/mpi/openmpi/3.1.6/gcc/9.2.1 q-ch/vasp/5.4.4

mpirun -np $SLURM_JOB_CPUS_PER_NODE vasp_std > log

date

#!/bin/bash
#SBATCH -o %x.e%j
#SBATCH -e %x.e%j.err
#SBATCH -N 1        ## --nodes=
#SBATCH -n 8       ## --cpus-per-task=
#SBATCH -t 24:00:00
#SBATCH --mem=0

echo 'JOB_NAME' $SLURM_JOB_NAME
echo 'JOB_ID' $SLURM_JOB_ID
echo 'JOB_CPUS_PER_NODE' $SLURM_JOB_CPUS_PER_NODE
hostname
date

module load q-ch/vasp/5.4.4 

mpirun -np $SLURM_JOB_CPUS_PER_NODE vasp_std > log

date

The default memory is 7800 Mb/core, total memory is 1Tb on node01-node04, and 755Gi on node05-06

Partitions:

• regular - node01, node02, node03 (AMD zen3)
• cpu-extra - node04 (80 cores AMD zen3)
• zen4 - node05, node06 (AMD zen4)
• gpu - node04 (rtx 5090 + 16 cores AMD zen3)

Several partitions can be used as: #SBATCH --partition=regular,cpu-extra

Rules: If your jobs require more than 3 days of calculations, occupy no more than 3 nodes on a regular / cpu-extra partition.

To select specific nodes, you can use: #SBATCH --nodelist=node01,node04

Or to exclude them: #SBATCH --exclude=node03

To use zen4 use the following configuration:

CLUSTERS['raz128_zen4'] = {
'address':'username@r128_ip',
'vasp_com':'srun vasp_std',
'homepath':'/home/username/',
'schedule':'SLURM',
'corenum':16,
'partition':'zen4',
# 'any_commands':['--mem-per-cpu=15000'],
'scratch':'/scr/aksenov/',
'modules':'source /etc/profile.d/modules.sh; module load zen4/vasp/5.4.4_openmpi_gcc_aocl'
# 'modules':'source /etc/profile.d/modules.sh; module load zen4/vasp/5.4.4w90_3.1'
}