NWChem Python: Is it possible to distribute processes and run 'task gradient()' in parallel?

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Hi there,

I would like to run gradient for many configurations in parallel, and I could import mpi4py to .nw file. However, when I tried splitting processes and run 2 geometries at once, the gradient outputs from two sets of calculation were the same. Are there any ways I could split processes and run task_gradient() in parallel?

If I can't, are there any way I could do this using nwchem/Python, or I would be better off running an external script calling NWChem from there?

Thank you,
Edited On 3:45:45 PM PST - Mon, Feb 24th 2014 by KhunWasut


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