HPC/Applications/atk

Parallel jobs

• See QuantumWise's Parallel Guide
• 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

Module interference

The atk module needs MPICH2 libraries (happily provided by Intel-MPI), and hence clashes with VASP, which uses OpenMPI.

Intel-MPI vs. OpenMPI

The atk module loads impi "behind" openmpi. This trick exposes mpiexec.hydra from Intel-MPI, whereas all other MPI commands continue to refer to OpenMPI.

Do not manually load OpenMPI or Intel-MPI unless you have a good reason to do so.

ATK vs. VASP

Load vasp after atk.

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

Remote access from Windows

1. Install ATK on your machine.
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.