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Linux-Cluster or SuperMUC-NG (SLURM)

#!/bin/bash
#SBATCH -o ./%x.%j.%N.out
#SBATCH -D ./ 
#SBATCH -J  jobname
#SBATCH --time=01:00:00
#SBATCH --nodes=1-1 #SBATCH --cpus-per-task=28 #SBATCH --get-user-env
#SBATCH --clusters=cm2_tiny
#SBATCH --partition=cm2_tiny #SBATCH --export=NONE #SBATCH --mail-type=end #SBATCH --mail-user=name@domain
module load slurm_setup # load the wien2k module module load wien2k #change to working directory cd $OPT_TMP/mydirexport SCRATCH=./TMP_DIR=$SCRATCH/case # supermuc cd $TMP_DIR rm -fr .machines # for 32 cpus and kpoints (in input file) nproc=32 #write .machines file echo '#' .machines # example for an MPI parallel lapw0 echo 'lapw0:'`hostname`'   :'$nproc >> .machines # k-point and mpi parallel lapw1/2 echo '1:'`hostname`':3' >> .machines echo '1:'`hostname`':3' >> .machines echo '1:'`hostname`':3' >> .machines echo '1:'`hostname`':3' >> .machines echo '1:'`hostname`':3' >> .machines echo '1:'`hostname`':3' >> .machines echo '1:'`hostname`':3' >> .machines echo '1:'`hostname`':3' >> .machines echo '1:'`hostname`':3' >> .machines echo '1:'`hostname`':3' >> .machines echo '1:'`hostname`':2' >> .machines echo 'granularity:1' >>.machines echo 'extrafine:1' >>.machines run_lapw -cc 0.0001 -i 50 -it

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