| 10:07:35 AM PDT - Mon, Jul 23rd 2012 |
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Jim,
This depends if you are running analytical or numerical gradients. Assuming analytical gradients, src/gradients/grad_force.F (look for ENERGY GRAD) is where this is printed out.
Bert
Quote:Jrrustad Jul 20th 8:16 pmDear GMX Users:
Does anyone know where in the dft code the energy gradients are printed?
(immediately after "DFT ENERGY GRADIENTS" is printed)
I am trying to increase the number of digits in the print-out.
Yours,
Jim Rustad |