[CP2K:804] Re: Unit of velocity

[Nichols A. Romero]

Rad,

I do recall a bug in the velocity file which I caught around the Jan 07 time
frame. Jan 07 is more than 1 year ago and there have been a number of bug
fixes in the code since then.

On Wed, Mar 12, 2008 at 11:33 AM, Teodoro Laino <teodor... at gmail.com>
wrote:

>
> Dear Rad,
>
> ATOMIC dumps in formatted output.
> I checked with a today snapshot and it is formatted.
> ATOMIC means that you don't have any flag for element and you have
> just a dump of all velocities without separation between one frame
> and the other.
>
> Moreover I checked and the velocities in this files are EXACTLY
> identical to the one of the restart file.
> If they are not please consider the possibility that you may have
> dumped the two files with different frequency.
> The unit in the velocity file are:
>
> -) XMOL : atomic units fot velocity
> -) ATOMIC: atomic units
> -) DCD: are angstrom/fs
>
> No idea why you're getting a binary file.. are you sure about it?
> Unfortunately going back with version is VERY high consuming for us..
> so I can only tell you that today (if there was a bug that was
> fixed in the meanwhile) ATOMIC gives the right thing and the units in
> that file are atomic units.
>
> Cheers
> Teo
>
>
> On 12 Mar 2008, at 15:27, Rad wrote:
>
> >
> > Dear All,
> >
> > I am working on a trajectory and velocities generated by Jan 2007
> > version of cp2k. In this run, the input was set up to print the
> > velocities in atomic format and the ouput velocities happened to be in
> > binary. Is this correct and if so could someone provide details of the
> > format for me to parse the velocities. Also it appears the velocties
> > printed in the velocities file and that are printed in restart file
> > are different. In restart file it is bohr or angstrom per a.u. what is
> > the unit in the velocities file?
> >
> > Thanks
> > Rad
> >
> > On Feb 27, 1:48 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> >> HiRad,
> >>
> >> atomic units. Everytime/everywhere the unit is not specified assume
> >> it to be atomic units.
> >> Ciao,
> >> Teo
> >>
> >> On 27 Feb 2008, at 18:32,Radwrote:
> >>
> >>
> >>
> >>
> >>
> >>> Dear All,
> >>
> >>> Could someone please tell me the unit of velocity printed in the
> >>> restart file?
> >>
> >>> Thanks
> >>
> >>> Rad- Hide quoted text -
> >>
> >> - Show quoted text -
> > >
>
>
> >
>


-- 
Nichols A. Romero, Ph.D.
DoD User Productivity Enhancement and Technology Transfer (PET) Group
High Performance Technologies, Inc.
Reston, VA
443-567-8328 (C)
410-278-2692 (O)
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