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| 9:21:04 AM PST - Tue, Nov 27th 2018 |
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Hello all,
I recently had the latest release of NWChem installed on the computing cluster at my research institution, and I am trying to run some simple jobs to make sure everything is working correctly.
I am trying to run a PSPW energy calculation followed by a PAW energy calculation and PAW geometry optimization using the input available through the tutorial: http://www.nwchem-sw.org/index.php/Release65:Plane-Wave_Density_Functional_Theory#Optimizi...
However, the calculation crashes a few seconds after initiating and gives me the following error:
library name resolved from: environment
NWCHEM_NWPW_LIBRARY set to: <$NWCHEM_HOME/data/libraryps/>
could not find library for Qq
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nwpw_libfile: missing library file 0
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------------------------------------------------------------------------
What does this error mean?
Thank you for your help!
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