[CP2K-user] [CP2K:18790] Re: Random error with refraj

[Marcella Iannuzzi]

Dear Peter Yang

It is possible to start the REFTRAJ simulation from a specific 
   
   - FIRST_SNAPSHOT 
   <https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION/MD/REFTRAJ.html#FIRST_SNAPSHOT>

Since the REFTRAJ run is not a propagation in proper terms, no "restart" is 
needed

Regards
Marcella
 
On Friday, May 5, 2023 at 7:59:49 PM UTC+2 Peter Yang wrote:

> Hello Cp2k Users,
>
> I have a problem with the refraj in calculating the electronic density 
> where the job simply fails for no apparent reason around 7 hours in.
>
> 1) Is there a solution to this random failing
>
> 2) Can I simply restart the calculation where it left off 
>
>
> Thanks 
>
> Peter Yang 
>
>  (files are attached) 
>

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