[CP2K-user] [CP2K:19607] Re: Error during AIMD simulation of ZrCu metallic glasss

[Marcella Iannuzzi]

Hello Mitanshu Vahiya

The error is triggered by 
  &PROPERTIES
    &ATOMIC
      ENERGY TRUE
    &END ATOMIC
  &END PROPERTIES

Regards
Marcella

On Thursday, November 30, 2023 at 2:40:35 PM UTC+1 Vahiya Mitanshu wrote:

> Hello cp2k users,
> I'm working on AIMD simulation of 128 atoms of ZrCu system. Firstly i 
> optimized the structure by GEO_OPT(run_type). Then after i started the 
> MD(RUN_TYPE) run to generate the melt. But i'm getting error of CPASSERT 
> failed during this run. Could anyone provide hint what am i doing wrong. I 
> have attached the files for reference.
> Thanking you,
> Mitanshu Vahiya.

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