[CP2K-user] [CP2K:13787] Strange behavior when using PM6

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

The bug is just in printing the Mulliken charges.

--------------------------------------------------------------
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
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "abdu... at gmail.com" 
Sent by: cp... at googlegroups.com
Date: 08/17/2020 05:21PM
Subject: Re: [CP2K:13787] Strange behavior when using PM6

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 
Institut für Chemie C                FAX   : ++41 44 635 6838 
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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