[CP2K-user] [CP2K:17402] MD simulation cost lots of memory

Hưng Nguyễn nguyenhuuhung1995 at gmail.com
Wed Jul 27 14:12:07 UTC 2022

Dear everyone,
I am running an MD job on CP2K version 8.1. I encountered an issue that 
cost plenty of memory when the jobs are running. Normally, my jobs got 
killed by TERM15 after it consumed almost all the memory we have (I tried 
CP2K on 256GB, 375GB, and 1.5TB of memory, and my MD always die when the 
system consume around 200GB, 300GB, and 1.2TB memory respectively). I was 
wondering if there is a way that could reduce the amount of memory 
consumption for the job.


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