[CP2K:803] Re: Unit of velocity

[Teodoro Laino]

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 -
> >