HPC/Applications/atk: Difference between revisions
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== Parallel jobs == | |||
* See [http://quantumwise.com/documents/tutorials/latest/ParallelGuide QuantumWise's Parallel Guide] | |||
; Local changes: | |||
* 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 | |||
The [[HPC/Software/Modules/atk | atk]] module loads [[HPC/Software/Modules/impi | impi]] in the background, then [[HPC/Software/Modules/openmpi | openmpi]] again. | |||
This trick exposes mpiexec.hydra from Intel-MPI, whereas ''all other MPI commands'' continue to refer to OpenMPI. | |||
== Co-loading ATK and VASP modules == | == Co-loading ATK and VASP modules == | ||
This module needs MPICH2 libraries (happily provided by [[../impi|Intel-MPI]]), and hence clashes with [[../vasp|VASP]], which uses [[../openmpi]]. | This module needs MPICH2 libraries (happily provided by [[../impi|Intel-MPI]]), and hence clashes with [[../vasp|VASP]], which uses [[../openmpi]]. | ||
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… | … | ||
module load vasp5 # … or other versions | module load vasp5 # … or other versions | ||
== Remote access from Windows == | == Remote access from Windows == | ||
Revision as of 22:11, October 25, 2012
Parallel jobs
- Local changes
- 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
The atk module loads impi in the background, then openmpi again. This trick exposes mpiexec.hydra from Intel-MPI, whereas all other MPI commands continue to refer to OpenMPI.
Co-loading ATK and VASP modules
This module needs MPICH2 libraries (happily provided by Intel-MPI), and hence clashes with VASP, which uses HPC/Applications/openmpi.
Co-existence is possible as follows:
module unload openmpi module load atk module load openmpi … module load vasp5 # … or other versions
Remote access from Windows
- Install ATK on your machine.
- 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.