In case you are running WIEN2K in parallel using MPI or k-point, you will need to add the following code to your submission script. This will create the .machines file in the correct format needed for execution.
Note this is just an excerpt, don't use it as is but use it as a template and fill it according to your needs:
#!/bin/csh
#SBATCH -N 2
#SBATCH -n 56
#SBATCH -t 24:00:00
#SBATCH -J my_wien2k_job
limit vmemoryuse unlimited
#
# Load the module
#
module load wien2k
#
#start creating .machines
#
#+++++++++++++++++++++
cat $PBS_NODEFILE >.machines_current
set aa=`wc .machines_current`
echo '#' > .machines
# example for an MPI parallel lapw0
echo -n 'lapw0:' >> .machines
set i=1
while ($i < $aa[1] )
echo -n `cat $PBS_NODEFILE |head -$i | tail -1` ' ' >> .machines
@ i ++
end
echo `cat $PBS_NODEFILE |head -$i|tail -1` ' ' >> .machines
#example for k-point parallel lapw1/2
set i=1
while ($i <= $aa[1] )
echo -n '1:' >>.machines
head -$i .machines_current |tail -1 >> .machines
@ i ++
end
echo 'granularity:1' >> .machines
echo 'extrafine:1' >> .machines
#+++++++++++++++++++++
#define here your Wien2k command
run_lapw -p -i 80 -ec .0001 -cc 0.0003 -NI
#remove the .machines file after the run
rm -f .machines
NYUAD HPC Apps Team:
--------------------
- Benoit Marchand
- Guowei He
- Jorge Naranjo
Please refer to the online documentation available here