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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
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| 1:07:27 PM PDT - Wed, Jul 18th 2012 |
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This is not a build issue as far as I can see. It is the mpiexec command that starts the 16 nwchem processes on one node, nwchem itself has nothing to do with that. You may want to look at the mpiexec manual. For example adding "-npernode 8" might give you want you need. Alternatively, you may want to use mpirun.
Bert
Quote:Chemogan Jul 18th 5:31 pmOoops! My PBS job script was autoformatted when I submitted. It should look like this:
\#!/bin/bash
\#PBS -N nwchem
\#PBS -l select=2:ncpus=8:mpiprocs=8:mem=8gb,walltime=00:30:00
\#PBS -j oe
mpiexec -n 16 nwchem formaldehyde.scf.nwchem > formaldehyde.scf.out |
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