QMD Properties
Just Got Here
7:04:25 AM PDT - Tue, Jul 12th 2016
Dear All

Is there a way to evaluate the properties at each step (or at a given number of steps) of a Ab-Initio MD? For CPMD we can use the DPLOT sub-group to punch cube files at certain steps, but I would like to punch an NBOFILE in a BO-MD simulation.

Thanks in advance,

Forum Regular
2:59:07 PM PDT - Thu, Jul 14th 2016
Hi,

Our qmd module isn't connected to work with the properties or dplot blocks yet. I like your suggestion. It's just a matter of programmatically bringing in the property and dplot blocks during a qmd run. At the moment the only properties you can get with qmd have to be defined in the base theory block (for example, within a dft or tddft or mp2 etc block).

I will make a note to add this capability. There is a cumbersome workaround this problem. If you have a trajectory of xyz fles from qmd, you can create geometry blocks and add a property block and task property after each geometry block.

Thanks for suggesting this.

Best,
-Niri
niri.govind@pnnl.gov

Just Got Here
10:37:54 AM PDT - Mon, Aug 1st 2016
Thanks Niri.

Looking forward to have this in a forthcoming version. Your workaround is ok, but extremely expensive computation-wise, as it requires all the ES calculations to run twice.

For the time being I'll stick to a wrapper script for providing the MD part and NwChem will be used as the ESS engine providing energy, gradients and the necessary properties.

Cheers!


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