HPC/Applications/atk

Module conflicts

This package uses MPICH2 (which Intel-MPI provides) and hence clashes with VASP, which uses HPC/Applications/openmpi.

Co-existence is possible as follows:

module unload openmpi
module load atk
module load openmpi
…
module load vasp5      # … or other versions

Parallel jobs

• See QuantumWise's Parallel Guide

Local changes

• We use Intel-MPI instead of MPICH2, with the Hydra process manager instead of MPD. See the sample.job file for details:

$ATK_HOME/sample.job