HPC/Applications/atk: Difference between revisions
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== Remote access == | == Remote access == | ||
# | # [http://quantumwise.com/products/download Download ATK from QuantumWise] | ||
# Follow the [http://docs.quantumwise.com/guides/InstallationGuides/installation_guide.html installation instructions] | |||
# | <!-- | ||
#* [[HPC/Applications/atk/Installation on Windows |Windows]] | #* [[HPC/Applications/atk/Installation on Windows |Windows]] | ||
--> | |||
# 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]]. | ||
Revision as of 16:18, 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
- Download ATK from QuantumWise
- Follow the installation instructions
- You will need an ATK license to run VNL or atpkypthon. Choose one of the following to remotely access Carbon's licenses:
- Basic: Set up license forwarding using PuTTY.
- Advanced: Set up license forwarding using Cygwin.
- Configure ATK to use forwarded licenses.
To connect:
- Follow section Connecting to reach clogin.
- Start VNL or atkpython normally on your machine.
- Troubleshoot ATK licensing.