Velocity DCD file broken

[Matt W]

I seem to remember that VMD wouldn't parse the header of the velocity dcd 
file that cp2k produced. I had to edit it with hexedit or similar.

I can't remember details of the top of my head.

Matt

On Thursday, January 21, 2016 at 3:17:58 PM UTC, Matthias Krack wrote:
>
> 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
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160123/71c94710/attachment.htm>