[CP2K-user] [CP2K:17824] Frequence analysis got stuck and the program keep running

[Jessie wang]

Thank you so much ! 


Best,

Jessie

On Friday, October 7, 2022 at 7:30:16 PM UTC+8 Matthias Krack wrote:

> 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: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Jessie wang <wangch... at gmail.com>
> *Date: *Friday, 7 October 2022 at 11:33
> *To: *cp2k <cp... 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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