HPC/Applications/atk: Difference between revisions

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* Start VNL or atkpython.
* Start VNL or atkpython.


==== Troubleshooting ATK licensing ====
=== Troubleshooting ATK licensing ===
* [[HPC/Software/Modules/atk/License troubleshooting on Windows]].
* [[HPC/Software/Modules/atk/License troubleshooting on Windows]].
* On Mac and Linux, the configuration file is at <code>~/.quantumwise/licenses.licconf</code>.
* On Mac and Linux, the configuration file is at <code>~/.quantumwise/licenses.licconf</code>.

Revision as of 17:03, June 22, 2017

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