[CP2K-user] [CP2K:13781] Strange behavior when using PM6

[abdu...@gmail.com]

Is it a bug in just printing out the partial charges in the output file or 
is it a bug in the inherent calculation. I ask as the values of partial 
charges are not required in my work.

Regards,
Abdullah

On Tuesday, August 18, 2020 at 12:17:10 AM UTC+9 jgh wrote:

> Hi
>
> thank you for reporting. This is a bug in the code. It has been fixed
> in the last Trunk version with PR 1040.
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "Abdullah Bin Faheem" 
> Sent by: c... at googlegroups.com
> Date: 08/14/2020 05:38PM
> Subject: [CP2K:13781] Strange behavior when using PM6
>
> Greetings everyone,
>
> I was using PM6 to run semi-empirical MD of LiTFSI in DME and I noticed 
> some strange behavior. The net charge obtained from population analysis 
> after each step is dependent on the number of processors I use.
>
> If I use a single processor, then the output file shows a net charge of 0, 
> which is normal.
>
> 682 Hy 7 0.853347 0.146653
> 683 Hy 7 0.892861 0.107139
> 686 Hy 7 0.891219 0.108781
> 687 Hy 7 0.853434 0.146566
> 688 Hy 7 0.830966 0.169034
> # Total charge 1850.000000 -0.000000
>
> However, when using 48 processors, the net charge is 86950.00.
>
> 682 Hy 7 0.853347 47.146653
> 683 Hy 7 0.892861 47.107139
> 686 Hy 7 0.891219 47.108781
> 687 Hy 7 0.853434 47.146566
> 688 Hy 7 0.830966 47.169034
> # Total charge 1850.000000 86950.000000
>
> I observed similar behavior when using the example 
> \cp2k\tests\SE\regtest-3-3\wfn_ex1.inp.
>
> Is this normal? I have attached both the output and input files.
>
> Thank you for your time.
>
> Best regards,
> Abdullah 
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>
> [attachment "litfsi.inp" removed by Jürg Hutter/at/UZH]
> [attachment "litfsi_1_proc.out" removed by Jürg Hutter/at/UZH]
> [attachment "litfsi_48_proc.out" removed by Jürg Hutter/at/UZH]
>
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