[CP2K:42] Re: metadynamic

[Teodoro Laino]

I've never experienced that.. they should always be consistent and if  
they're not this means that the job crashed while was writing the  
restart file..
In this case I highly suggest don't use the fault restart file but  
use instead the backup of the previous restart file..

teo
On 4 May 2007, at 19:59, lmliu wrote:

> Hi Teo,
>
> Great.
> Another thing is that when metadynamics is crashed, not stopped by  
> itself, sometime it can not continue to run using  
> PROJECT-1.restart. The reason is that the  NHILLS_START_VAL  and  
> the number of '&SPAWNED_HILLS_POS' are different. When I meet such  
> situation, i change the NHILLS_START_VAL. Is there any way to avoid  
> such things?
>
> thanks!
> Limin
>
>
>
> Thanks!
> the bug has been fixed...
>
> teo
> On 4 May 2007, at 18:52, lml... at gmail.com wrote:
>
> >
> >
> > Teo fixed a main bug of metadynamic part. There is another error.  
> The
> > hills should be printed each NT_HILLS, but it prints each step in
> > PROJECT-HILLS.metadynLog at present.
> >
> >
> > >
>
>
>
>
> >

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20070504/b051a946/attachment.htm>