From NWChem
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Gets Around
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| 11:44:35 AM PDT - Mon, Oct 1st 2012 |
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Quote:Ohlincha Jun 10th 10:25 pmI also noticed another thing: with the latest version of ECCE I seem to notice that 'noio' is now being included in the dft block when 'direct' is being chosen. Is that correct? Has this been changed in the newest version?
If memory serves me right noio can be a dangerous thing as it makes it difficult to restart calculations that crash -- although this is an experienced earned using only nwchem and not ecce which would presumably import data from the calculation continuously via the perl monitor script so it may not be much of an issue.
/Andy
Andy,
I took out "noio" as the direct DFT default and updated all the ECCE downloads. The comment in the $ECCE_HOME/scripts/parsers/ai.nwchem file that generates NWChem input files was that this was added just to save from writing out extra stuff the user probably doesn't care about for a direct calculation. But, I do agree with the philosophy that ECCE shouldn't haphazardly override NWChem defaults. Just search for "noio" in that ai.nwchem file and remove that line yourself and no need to download/install again. Plus, you can make any changes like that you like without even needing to recompile core ECCE code. If you think you made a change that the overall ECCE community would benefit from, let me know and I can make the change to our SVN repository and push out new downloads.
Gary
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