HPC/Applications/atk: Difference between revisions
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$ATK_HOME/sample.job | $ATK_HOME/sample.job | ||
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== Module interference == | == Module interference == | ||
The [[HPC/Software/Modules/atk | atk]] module needs MPICH2 libraries (happily provided by [[../impi|Intel-MPI]]), and hence clashes with [[../vasp|VASP]], which uses [[../openmpi | OpenMPI]]. | The [[HPC/Software/Modules/atk | atk]] module needs MPICH2 libraries (happily provided by [[../impi|Intel-MPI]]), and hence clashes with [[../vasp|VASP]], which uses [[../openmpi | OpenMPI]]. | ||
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… | … | ||
module load vasp5 # … or other versions | module load vasp5 # … or other versions | ||
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== Remote access == | == Remote access == | ||
Revision as of 17:04, 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
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:
- Configure license settings
- Advanced setup
- In the field for QUANTUM_LICENSE_PATH+= add:
localhost:6201@localhost
- Finish the helper.
- Start VNL or atkpython.
Troubleshooting ATK licensing
- http://docs.quantumwise.com/guides/InstallationGuides/licensing.html
- HPC/Software/Modules/atk/License troubleshooting on Windows.
- On Mac and Linux, the configuration file is at
~/.quantumwise/licenses.licconf.