| 3:44:12 PM PST - Mon, Feb 24th 2014 |
|
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,
|
|
|