HPC/Applications/atk: Difference between revisions
< HPC | Applications
Jump to navigation
Jump to search
m (→Remote access) |
m (→Preparation) |
||
| Line 25: | Line 25: | ||
Local port: 6200, Remote Port: 6200@cmgmt3 | Local port: 6200, Remote Port: 6200@cmgmt3 | ||
Local port: '''6201''', Remote Port: 6200@cmgmt'''4''' | Local port: '''6201''', Remote Port: 6200@cmgmt'''4''' | ||
* Log out from | * Log out from all Carbon nodes. | ||
* Log out from Mega. | * Log out from Mega. | ||
<!-- | <!-- | ||
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.
- 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.