Hi
what Matt was pointing to is
1) there might be not enough memory
2) the plane wave part of the code might be buggy for this large
size of code
As we have done calculations of similar size cells, my guess would be 1).
If I run your cell with one single water molecule and a cutoff of 100,
the job fits on my workstation with 256 GB memory. For a cutoff of
800 you will need approx. 8^1.5=22.6 times more memory (= 6 TB).
However, these are very rough estimates and my jobs stop with another
error message if there is not enough memory.
In any case, the CPASSERT points to a problem with the plane waves.
regards
Juerg
--------------------------------------------------------------
Juerg Hutter Phone :
++41 44 635 4491
Institut für Chemie C FAX :
++41 44 635 6838
Universität Zürich E-mail:
hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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cp...@googlegroups.com wrote: -----
To:
cp...@googlegroups.com
From: "Pierre Cazade"
Sent by:
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Date: 01/21/2020 11:39AM
Subject: Re: [CP2K:12796] 120680 atom system - CPASSERT failed
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