Calculating forces in reftraj runs

[Matt W]

Hi Ondrej,

there is the an EVAL_ENERGY_FORCES keyword in the MD section, I guess it is 
meant to do what you are asking about. Maybe it only changes output or 
something at the moment?

Matt

On Friday, February 19, 2016 at 2:53:53 AM UTC, Ondřej Maršálek wrote:
>
> Dear CP2K developers, 
>
> I am doing reftraj runs where I am interested in some electronic 
> properties, but not in the forces on atoms. It seem that these are 
> always calculated, though, with no setting in the input file - the one 
> that is available is energy+forces or nothing. I have tried disabling 
> forces in `force_env_methods.F` (just changing `calculate_forces`) 
> and, as an example, with a hybrid functional I got times per step go 
> down from ~135 s to ~115 s. While this is not a deal breaker by any 
> means, it would be nice to have a settings for reftraj, where you can 
> enable the calculation of the forces separately. My guess would be 
> that on line 1674 of `motion/integrator.F` the call to 
> `force_env_calc_energy_force` should get `calc_force` passed to it, 
> which would be read from a new setting in the REFTRAJ section. 
>
> Thank you for considering this, 
> Ondrej 
>
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