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

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

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: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Abdullah Bin Faheem" 
Sent by: cp... 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]