[CP2K:5788] Re: CP2K running slow

[hut... at chem.uzh.ch]

Hi

yes, check the timing information at the end of a short run.
This will give some information on possible problems.

You should also change the EWALD method from PME to SPME.

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: cp... at googlegroups.com
From: Samuel Andermatt 
Sent by: cp... at googlegroups.com
Date: 10/29/2014 10:45AM
Subject: [CP2K:5788] Re: CP2K running slow

Sadly I do not know what exactly the reason for the performance issue is. An additional method to figure out the problem would be to make a short run and at the end of the output you will see the timings. It will give some information about the performance bottlenecks.
  
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