Talk:NAMD

Node list improvements

The ibverbs job example does a pretty intense nodefile creation process, you can do this, taken from here:

# generate NAMD nodelist
for n in `echo $SLURM_NODELIST | scontrol show hostnames`; do
  echo "host $n ++cpus 12" >> nodelist.$SLURM_JOBID
done

$CHARMRUN ++p $P ++ppn $OMP_NUM_THREADS ++nodelist nodelist.$SLURM_JOBID  $NAMD2  +idlepoll apoa1.namd