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NREL / ESIFHPC3

The authoritative collection of benchmarks for NREL's ESIF-HPC-3 system procurement are available here.
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Suggestion for clean termination of NWChem dft.nw jobs #2

Closed gcstoianowski closed 3 years ago

gcstoianowski commented 3 years ago

As the input file dft.nw stands, the outputs from jobs using it as input (including the reference log provided by NREL) all end in 'dft optimize failed'. When NWChem is built using MPI, this is followed by MPI_Abort, resulting in an unclean termination. The purpose of this issue is to formally propose the addition of the word 'ignore' to the 'task dft optimize' line in dft.nw, as suggested by Edoardo Apra in https://github.com/nwchemgit/nwchem/issues/287#issuecomment-749853307 The change proposed does not alter the expected output of jobs that include it for either timing or validation purposes.

chchang6 commented 3 years ago

Thank you for the suggestion, I've just pushed the proposed change. We will include a notification of it in the official responses.