Out of memory for NVE calculation

Jonas Rutgers

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Nov 19, 2021, 9:23:41 AM11/19/21

to cp2k

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

Screenshot 2021-11-19 at 15.21.43.png

nve.inp

Jonas Rutgers

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Nov 19, 2021, 9:25:36 AM11/19/21

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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:

Matt Watkins

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Nov 19, 2021, 12:13:36 PM11/19/21

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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

751013040

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Nov 19, 2021, 12:13:47 PM11/19/21

to Matt Watkins

你好，我已收到邮件~谢谢

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