[CP2K:8455] cp2k/3.0 optimisation gives CRASSERT error in cp2k/4.1

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Dec 6 10:11:26 CET 2016


from the error message I can see that you have a Integer overflow problem.
Why you get the problem is not possible to determine without additional
information. My guess is that you try to run a large box with high cutoff
with a small number of MPI tasks and a large number of OpenMP threads.
As a first try I would use the popt module (OpenMP threads = 1) with as
many as possible MPI tasks.


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: donaldducksdaughter 
Sent by: cp... at googlegroups.com
Date: 12/05/2016 12:22PM
Subject: [CP2K:8455] cp2k/3.0 optimisation gives CRASSERT error in cp2k/4.1

Hi all,
I tried to run a geometry optimisation in cp2k/4.1. The same optimisation runs smoothly in cp2k/3.0. Hence, I used the same input file for cp2k/4.1 and just called the different executable. Unfortunately, the same input does not work in 4.1 and the following erro was obtained (also see screenshot):
CPASSERT failed      - pw/lgrid_types.F:118  

Additionally, I tried to fix the error comparing with the only other CASSERT error, I could find (https://www.cp2k.org/faq:cholesky_decomp_failed). However, this is a slightly different error and possible solutions such as changing the preconditioner did not fix my error.
Please find my input file and error screenshot attached for your reading.
Many thanks in advance


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[attachment "Screen Shot 2016-12-05 at 12.07.13.png" removed by Jürg Hutter/at/UZH]
[attachment "test.in" removed by Jürg Hutter/at/UZH]

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