[CP2K-user] [CP2K:11643] DFTB hangs when using more than one node

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu May 2 07:33:42 UTC 2019


never seen such a behavior. You need to provide more information.


Juerg Hutter
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

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Ryan .Jadrich" 
Sent by: cp... at googlegroups.com
Date: 05/01/2019 10:53PM
Subject: [CP2K:11643] DFTB hangs when using more than one node

Currently, I am utilizing non-SCC DFTB on a super-computing resource and it simply hangs when I have more than one node allocated. I am performing DFTB calculations along with full DFT calculations (which are working fine on any number of nodes), thus the need to utilize more than one node with DFTB. Does anyone know of some obvious reason why this might happen, as I have virtually no info for debugging? If not, I will keep trying things. Thanks in advance for the help!


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