[CP2K-user] [CP2K:16278] Re: Out of memory for NVE calculation

[Matt Watkins]

Hello,
there have been a couple of recent posts from other users of the 
Netherlands supercomputer with similar problems. It seems it is something 
the HPC support team there are working on and I imagine is likely a problem 
with the software stack there rather than cp2k. At least it would be worth 
checking for support locally and seeing if there is a known problem.
Matt

On Friday, 19 November 2021 at 14:25:36 UTC jonasru... at gmail.com wrote:

> 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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