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Linux-Cluster or SuperMUC-NG (SLURM)

#!/bin/bash
#SBATCH -o /home/cluster/group/userID/mydir/job%j./%x.%j.%N.out
#SBATCH -D /home/cluster/group/userID/mydir/./ 
#SBATCH -J  jobname
#SBATCH --time=01:00:00
#SBATCH --ntasks=32cpus-per-task=28
#SBATCH --get-user-env

#SBATCH --clusters=mpp1 %ice1 for ICE, uv1 for UV
##### SuperMUC-NG use partition instead of clusters:
cm2_tiny
#SBATCH --accountpartition=insert your_projectID_here
#SBATCH --partition=insert test, micro, general, large or fat
### more details for SNG see: https://doku.lrz.de/display/PUBLIC/Job+Processing+with+SLURM+on+SuperMUC-NG
####SNG end##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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