| 8:25:13 AM PDT - Wed, Apr 11th 2012 |
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I have installed the latest version of ECCE and I find that parallel.x which is associated with NWChem 6.1 is not present. I have also down loaded NWChem and compiled it from the source code and it runs fine using parallel.x nwchem somefile.nw with the usual nwchem.p file in the same directory as somefile.nw.
I have tried to copy all of the *.x files from nwchem 6.1 to the ECCE ~/nwchem/bin directory and no improvement is seen. Any suggestions?
The only solution I see is to point ECCE to the separate nwchem 6.1 install compiled from sources.
Also does this new version of ECCE include polyrate?
Thanks
Gary
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