HPC/Applications/atk: Difference between revisions
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== Module conflicts == | |||
This package uses MPICH2 (which [[../impi|Intel-MPI]] provides) and hence clashes with VASP, which uses [[../openmpi]]. | |||
Co-existence is possible as follows: | |||
module unload openmpi # for ATK/vasp | |||
module load atk | |||
module load openmpi | |||
… | |||
module load vasp5 # … or other versions | |||
== 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] | ||
Revision as of 22:32, June 3, 2011
Module conflicts
This package uses MPICH2 (which Intel-MPI provides) and hence clashes with VASP, which uses HPC/Applications/openmpi. Co-existence is possible as follows:
module unload openmpi # for ATK/vasp module load atk module load openmpi … module load vasp5 # … or other versions
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