[CP2K:8945] G vector not found

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

Hi

the problem is related to your setup/structure. In the first step
of your NPT MD the cell volume collapses from about 6000 to 0.003.
CP2K is then no longer able to setup a reasonable grid structure,
resulting in a missed sanity check on the parallel distribution.

Solution: check your setup, e.g. barostat settings, and preequilibrate
          the system

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
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Anders 
Sent by: cp... at googlegroups.com
Date: 04/13/2017 07:17PM
Subject: [CP2K:8945] G vector not found



Hi all

I am trying to do a NPT simulation for a molecular crystal,
but it fails after the first SCF with the error “G vector not found”? and some
output shown below.

--------------------------------------------------------------------------

G-vector        
7    14991.2062900574

G-vector        
1   103764.4308492253

--------------------------------------------------------------------------

MPI_ABORT was invoked on rank 0 in communicator
MPI_COMM_WORLD

with errorcode 1.

 

Best wishes 

Anders





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[attachment "NPT_150K.inp" removed by Jürg Hutter/at/UZH]
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