[CP2K-user] [CP2K:17820] Frequence analysis got stuck and the program keep running

[Krack Matthias (PSI)]

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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Jessie wang <wangchuyan123 at gmail.com>
Date: Thursday, 6 October 2022 at 19:39
To: cp2k <cp2k 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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