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

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Sep 13 09:29:38 CEST 2018


Hi

As Matthias pointed out this has all of the signatures for a 
network congestion or an overloading of nodes. 
I never seen such a behavior for caused by any other reason.

regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Raghav" 
Sent by: cp... at googlegroups.com
Date: 09/11/2018 08:42AM
Subject: [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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[attachment "JOB.job" removed by Jürg Hutter/at/UZH]
[attachment "test.inp" removed by Jürg Hutter/at/UZH]
[attachment "out" removed by Jürg Hutter/at/UZH]



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