[CP2K-user] Memory usage in cp2k

ma...@gmail.com ma455... at gmail.com
Wed Jul 14 12:05:22 UTC 2021


I'm a newbie of cp2k. I would like to ask a question about the memory usage 
in cp2k.
When I ran a calculation, I found that with the QS calculation running, the 
memory usage of this calculation will keep increasing. For example, after 1 
SCF cycle, the memory usage might be 100 GB (this can be checked by using 
qstat -xf JOBID in PBS), and after 10 SCF cycles, the memory usage might 
reach 600 GB.
I'm wondering is this a normal phenomenon? Are there any keywords to reduce 
the memory usage of cp2k or limit the increasing trend of the memory usage?
Thanks in advance for any suggestions.

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