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CPMD issues from NERSC user #603

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edoapra opened this issue Apr 26, 2022 · 0 comments
Open

CPMD issues from NERSC user #603

edoapra opened this issue Apr 26, 2022 · 0 comments
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@ebylaska

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edoapra commented Apr 26, 2022 •
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Description

Car-Parrinello issue reported by NERSC user.
More details at https://nersc.servicenowservices.com/nav_to.do?uri=incident.do?sys_id=0bce6d3c1bcb81102548ea82f54bcb92%26sysparm_view=ess

Both NWChem 7.0.2 and the current master branch fail to run with the input provided.
If USE_OPENMP is turned off, the jobs does not crash but it is slower by around 30x when compared to 6.8.1

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@ebylaska @edoapra