{Content?} [CP2K:10714] Cp2k Iterations starts taking too much time on the HPC cluster

[Raghav]

Hi Matthias,

                        I am using PBS scheduler and all  other software 
like CPMD, GROMACS, and VASP runs fine.

Best,
Raghav

On Tuesday, 11 September 2018 15:07:50 UTC+5:30, Matthias Krack wrote:
>
> Dear Raghav
>
>  
>
> Such drastic changes in the timings can occur when another job starts to 
> interfere with your CP2K job using the same resources. Did you check, if 
> your CP2K job is exclusively using the assigned resources?
>
>  
>
> Matthias
>
> *From:* cp... at googlegroups.com <javascript:> <cp... at googlegroups.com 
> <javascript:>> *On Behalf Of *Raghav
> *Sent:* Dienstag, 11. September 2018 08:42
> *To:* cp2k <cp... at googlegroups.com <javascript:>>
> *Subject:* {Content?} [CP2K:10714] Cp2k Iterations starts taking too much 
> time on the HPC cluster
>
>  
>
> Dear cp2k users,
>
>  
>
>                         I am having trouble running cp2k on HPC cluster. 
> My calculations run smoothly in the beginning but after some time(~1ps) the 
> performance starts degrading and each iterations starts taking too much 
> time. I am running metadynamics simulation. We have installed cp2k using 
> Intel Compilers. So whats the problem? Did we missed adding some flags 
> during compilation? or the problem is with my Input file or JOB script? 
> Since I started doing MD and Metadynamics calculations I'm facing this 
> problem. 
>
>  
>
> Input file, output file and JOB scirpt are attached. You can see the 
> problem I am talking about in the output file. 
>
>  
>
> Warm Regards
>
> Raghav
>
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