HPC/Applications/atk: Difference between revisions
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=== Download, Install, and Configure ATK === | === Download, Install, and Configure ATK === | ||
* Log back in to Mega. | * 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. | ||
* [http://quantumwise.com/products/download Download ATK from QuantumWise] | * [http://quantumwise.com/products/download Download ATK from QuantumWise] | ||
* Follow the [http://docs.quantumwise.com/guides/InstallationGuides/installation_guide.html installation instructions] | * Follow the [http://docs.quantumwise.com/guides/InstallationGuides/installation_guide.html installation instructions] | ||
Revision as of 16:51, 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
- Start VNL or atkpython.