[CP2K-user] [CP2K:17822] Frequence analysis got stuck and the program keep running

[Krack Matthias (PSI)]

The frequency analysis should also run on multiple nodes, unless there is an issue with the setup of your cluster. That is, however, something you should discuss with the admins.

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Jessie wang <wangchuyan123 at gmail.com>
Date: Friday, 7 October 2022 at 11:33
To: cp2k <cp2k at googlegroups.com>
Subject: Re: [CP2K:17822] Frequence analysis got stuck and the program keep running
Thank you so much for help. I think you are right.

However, actually I was tried with 2 nodes 128 cores, there is no error and no update in out profile, just kept running.
Just now, I tried 96 core within 1 nodes, it runs normally.

Is that frequence analysis can not run within more than one node? what should I do if one node can not provide enough memory for the calculation?

Thank you  again !

On Friday, October 7, 2022 at 4:14:58 PM UTC+8 Matthias Krack wrote:
Hi

Without any error message, I can only guess that it is a memory issue, because your system might be too large to run each replica just on 16 CPU cores. Try to increase NPROC_REP to 64 which will run only 2 replica in parallel (2x64).

HTH

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Jessie wang <wangch... at gmail.com>
Date: Thursday, 6 October 2022 at 19:39
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:17819] Frequence analysis got stuck and the program keep running
Dear All,

I'm running a frequence analysis with 128 cores after geometry optmization. But it got stuck somewhere with no error. The program keep running without any update in out file. I'm really appreciate it if there is any suggestion based on this.


Thank you !
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