HPC/Applications/atk: Difference between revisions
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== Remote access == | == 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@cmgmt'''4''' | |||
* Log out from any Carbon node. | |||
* Log out from Mega. | |||
<!-- | <!-- | ||
# | # [[HPC/Software/Modules/atk/License configuration on Windows | Configure ATK to use forwarded licenses]]. | ||
# You will need an ATK license to run VNL or atpkypthon. Choose one of the following to remotely access Carbon's licenses: | # You will need an ATK license to run VNL or atpkypthon. Choose one of the following to remotely access Carbon's licenses: | ||
## Basic: [[HPC/Network Access/PuTTY Configuration/Accessing Carbon licenses remotely | Set up license forwarding using PuTTY]]. | ## Basic: [[HPC/Network Access/PuTTY Configuration/Accessing Carbon licenses remotely | Set up license forwarding using PuTTY]]. | ||
## Advanced: [[HPC/Software/Modules/atk/Remote Access using Cygwin | Set up license forwarding using Cygwin]]. | ## Advanced: [[HPC/Software/Modules/atk/Remote Access using Cygwin | Set up license forwarding using Cygwin]]. | ||
--> | |||
=== 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. | |||
* [http://quantumwise.com/products/download Download ATK from QuantumWise] | |||
* Follow the [http://docs.quantumwise.com/guides/InstallationGuides/installation_guide.html installation instructions] | |||
* Start VNL or atkpython. | |||
* [[HPC/Software/Modules/atk/License troubleshooting on Windows | Troubleshoot ATK licensing]]. | |||
Revision as of 16:50, 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 any Carbon node.
- 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.