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Gets Around

8:57:00 PM PDT - Wed, Oct 17th 2012

Sacch,
There are a few things:

I don't think you're supposed to run ecce -admin as su. Just run it as a regular user. I can't really think of any situation in which any part of ecce should ever be run as root.

You can add the correct path to NWChem using 'ecce -admin' -- I think there are screenshots of it here:

Assuming that you registered your machine as "mycluster" using ecce -admin, check your apps/siteconfig/CONFIG.mycluster file and make sure that ecce points towards the correct binary.

NWChem: /opt/sw/nwchem-6.1/bin/nwchem

NWChemCommand {
mpirun -n $totalprocs $nwchem $infile > $outfile
}

Also, you'll have a .nwchemrc file in your home folder (~). Edit this to use the correct basis set folders etc.

Note that you may want to do

chmod +rw .nwchemrc

first to allow for both read and write. Do the same thing with your CONFIG.mycluster file.

/tmp holds your volatile files. Leave those alone. There's a difference between job directory, scratch directory and the 'permanent' directory ( server/data/Ecce/users/myuser/ etc). You're most likely looking for the last one, although if you're using ecce the way it was intended you rarely have to care about where files are located.