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 all Carbon nodes.
• Log out from Mega.

Download, Install, and Configure ATK

• Log back in to Mega. This will activate the tunnel configuration that you added previously, to be used later by the ATK License Configuration wizard.
• Download ATK from QuantumWise
• Follow the installation instructions until you reach the license configuration step.
• Follow these steps in the License Configuration helper:
  1. Configure license settings
  2. Advanced setup
  3. In the field for QUANTUM_LICENSE_PATH+= add:

localhost:6201@localhost

• Finish the helper.

http://docs.quantumwise.com/guides/InstallationGuides/licensing.html

• Start VNL or atkpython.

Troubleshooting ATK licensing

• HPC/Software/Modules/atk/License troubleshooting on Windows.
• On Mac and Linux, the configuration file is at ~/.quantumwise/licenses.licconf.