Velocity DCD file broken

Matthias Krack matthia... at psi.ch
Thu Jan 21 16:17:58 CET 2016


Hi Norman,

please could you provide an example. I tried v2.6.0 and it produced a 
(binary) velocity DCD file which could be dumped and/or converted using dumpdcd.f90 
<https://sourceforge.net/p/cp2k/code/HEAD/tree/trunk/cp2k/tools/dumpdcd.f90>for 
instance.

Cheers

Matthias


On Thursday, 21 January 2016 14:41:07 UTC+1, NORMAN GEIST wrote:
>
> Dear experts,
>
> I noticed that CP2k (Version 2.6.0) will output broken DCD VELOCITY files. 
> I used the following to enable
> velocity output in DCD format:
>
> &VELOCITIES
>     LOG_PRINT_KEY T
>     FORMAT DCD
>     &EACH
>       MD 10
>     &END EACH
>     ADD_LAST NUMERIC
>  &END VELOCITIES
>
> Cheers
>
> Norman Geist
>
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