[CP2K-user] [CP2K:16277] Re: Out of memory for NVE calculation

[Jonas Rutgers]

We used the Dutch national supercomputer Snellius on 64 cores with 2,6 GHz.

Op vrijdag 19 november 2021 om 15:23:41 UTC+1 schreef Jonas Rutgers:

> Hello all,
>
> I am trying to run a NVE for my system, but the calculation breaks down 
> after only 320 steps with error shown in the attached file. The system 
> seems to run out of memory during the calculation rather quickly and 
> accumulates memory with each md step. Is there is way to reduce the amount 
> of memory needed during the calculation?
>
> I have also attached my inputfile for the 631 atom system.
>
> Best regards,
> Jonas
>

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