another qmd problem

Clicked A Few Times

4:44:26 AM PDT - Thu, Jun 1st 2017

Dear nwchem developers and users,

         I wonder if there is any possibility of running qmd module using pspw method instead of dft?

         For instance using 'task pspw qmd' repalce 'task dft qmd'.

         Does the qmd module support this substitution?

         Thanks.

Forum Regular

5:38:35 AM PDT - Thu, Jun 1st 2017
In principle, this would work since the qmd module is essentially just repeated calls to task <theory> gradient and then updates of atomic positions based on those gradients. However, the qmd module was never tested for use with the plane wave part of NWChem, so I can make no guarantees concerning accuracy or stability. A small test I performed finished without crashing and the output looked reasonable, but I would proceed with caution and carefully check your results.

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