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

Krack Matthias (PSI) matthia... at psi.ch
Tue Sep 11 11:37:27 CEST 2018


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 <cp... at googlegroups.com> On Behalf Of Raghav
Sent: Dienstag, 11. September 2018 08:42
To: cp2k <cp... at googlegroups.com>
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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