HPC/Applications/atk: Difference between revisions
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== Parallel jobs == | == Parallel jobs == | ||
* See [http://quantumwise.com/documents/tutorials/latest/ParallelGuide QuantumWise's Parallel Guide] | * See [http://quantumwise.com/documents/tutorials/latest/ParallelGuide 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: | * 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 | $ATK_HOME/sample.job | ||
== Module interference == | |||
=== Intel-MPI vs. OpenMPI === | |||
The [[HPC/Software/Modules/atk | atk]] module loads [[HPC/Software/Modules/impi | impi]] in the background, then [[HPC/Software/Modules/openmpi | openmpi]] again. | 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. | 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 == | ||
The [[HPC/Software/Modules/atk | atk]] module needs MPICH2 libraries (happily provided by [[../impi|Intel-MPI]]), and hence clashes with [[../vasp|VASP]], which uses [[../openmpi]]. | |||
Co-existence is possible as follows: | Co-existence is possible as follows: | ||
module load atk | module load atk | ||
… | … | ||
module load vasp5 # … or other versions | module load vasp5 # … or other versions | ||
Revision as of 22:13, October 25, 2012
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
Intel-MPI vs. OpenMPI
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
The atk 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 load atk … 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.