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

Remote access from Windows

1. Install ATK
2. You will need an ATK license to run VNL or atpkypthon. Choose one of the following to remotely access Carbon's licenses:
   1. Basic: Set up license forwarding using PuTTY.
   2. Advanced: Set up license forwarding using Cygwin.
3. Configure ATK to use forwarded licenses.

To connect:

1. Follow section Connecting to reach clogin.
2. Start VNL or atkpython normally on your machine.
3. Troubleshoot ATK licensing.