Running NWChem in parallel


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Hi Bert,

I tried making the file nwchem.p which is written:

"1000 zip.chem.rochester.edu 4 /usr/bin/nwchem /home/dave/nwchem". I got the userid through the "id" command.

I executed with:

"parallel nwchem optbenzene.nw" but nothing happens. Is this how to set up and use the process group file?

When I try "mpiexec -np 2 nwchem optbenzene.nw > 2.out"

it runs and shows two NWChem processes in top but also shows "nproc = 1" in the output file. The process "hydra_pmi_proxy" runs constantly at 100% whether I am running nwchem or not. I can't kill it with the "kill" command.

and to Edoapra,

I clicked on the links you provided and I got the message "Dependency is not satisfiable: nwchem-data (=6.1-4)".

This is like a comedy of errors lol.

Thanks so much for your assistance!
-Dave