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

Preparation

• Modify your configuration for SSH port forwarding on Mega.

Add two entries for Remote Forwarding:

Local port: 6200,   Remote Port: 6200@cmgmt3
Local port: 6201,   Remote Port: 6200@cmgmt4

• Log out from any Carbon node.
• Log out from Mega.

Download, Install, and Configure ATK

• Log back in to Mega.

  The tunnel configuration that you added previously will be activated, to be used later by the ATK License Configuration wizard.

• Download ATK from QuantumWise
• Follow the installation instructions
• Start VNL or atkpython.

• Troubleshoot ATK licensing.