Wien2k

This page is indent to give some instructions, how to run the wien2k package in our Cluster.

Access

The official build is installed in the user account "wien2k". Access to this account is restricted to users who are member of the unix group "wien2k". The latest version is always linked to the directory /home/wien2k/wien2k. Your setup in your .bashrc could look lile:

export WIENROOT="/home/wien2k/wien2k"
export PATH="$WIENROOT:$PATH"
export SCRATCH="/tmp"

Parallel runs with Slurm

This script is currently untested. Please test and report.

#! /bin/bash
#
# Running wien2k job with slurm using k-point parallelization.
#
# Create an apropriate .machine file for wien2k
#
# Allocated resources are encode like this:
#  SLURM_JOB_CPUS_PER_NODE="4,2(2x)"
#  SLURM_NODELIST="bree,carla,mike"
#
# = Run 4 tasks on bree and 2 on carla and mike.
#
# Slurm paramters (read 'man sbatch')
#
#SBATCH --partition=dfg
#SBATCH --mem-per-cpu=4000
#SBATCH --ntasks=8
#SBATCH --output=job.out
# (--output includes STDERR)
#
#
#
# Set internal parallelization code in mkl to only use 
# one thread per process. 
export OMP_NUM_THREADS=1

# Use , as list seperator
IFS=','
# Convert string to array
hcpus=($SLURM_JOB_CPUS_PER_NODE)
unset IFS

declare -a conv

# Expand compressed slurm array
for cpu in ${hcpus[@]}; do
     if [[ $cpu =~ (.*)\((.*)x\) ]]; then
	# found compressed value
	value=${BASH_REMATCH[1]}
	factor=${BASH_REMATCH[2]}
	for j in $(seq 1 $factor); do
	    conv=( ${conv[*]} $value )
	done
     else
	conv=( ${conv[*]} $cpu )
     fi
done

# Build .machines file
rm -f .machines

nhost=0

echo ${conv[@]};

IFS=','
for node in $SLURM_NODELIST
do 
    declare -i cpuspernode=${conv[$nhost]};
    for ((i=0; i<${cpuspernode}; i++))	
    do
	echo 1:$node >> .machines
    done
    let nhost+=1
done 

echo 'granularity:1' >>.machines
echo 'extrafine:1' >>.machines

# .machines file complete

# Run your caclulation
x lapw1 -p