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

donaldducksdaughter donaldduc... at gmail.com
Thu Dec 8 18:43:00 CET 2016


Hi,

Thanks a lot for your reply! At least I know what to look for now! I have 
changed my submission script and even with the support from my technician, 
however it's still giving me the same CPASSERT error. 

I'll let you know how it goes.

regards

Julia Schmidt

Am Dienstag, 6. Dezember 2016 10:11:30 UTC+1 schrieb jgh:
>
> Hi 
>
> 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. 
>
> regards 
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: donaldducksdaughter 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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 
> Julia 
>
>
>
>
>
>
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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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