NWChem 6.0 release - QA test issues

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1:49:09 AM PDT - Fri, Nov 4th 2011
Hi.

I have built NWChem 6.0 from source with both GNU (4.1.2) and Intel (11.1) compiler suites and with OpenMPI (1.4.3) and Intel MPI 4. I requested NWCHEM_MODULES="all python".

If I launch the QM QA tests using `./doqmtests.mpi 1` in the QA directory, I get a full set of QA test passes.

If instead, I use 2 MPI processes (1 ARMCI cluster node) with `./doqmtests.mpi 2`, ALL the QA tests involving a PSPW step fail:

dplot
pspw
pspw_sic
pspw_md
paw
pspw_polarizability
pspw_stress

This is true for any of the Compiler/MPI combinations listed above.

Can I please ask:
1) Can anyone confirm this behaviour,
2) How I can get PSPW calculations to work in parallel in NWChem 6.0 ?
3) If 1) and not possible 2), will the PSPW calculations work in parallel in NWChem 6.1 ?

Cheers


Forum >> NWChem's corner >> Running NWChem



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