<div>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. </div><div> </div><div>Regards,</div><div>Abdullah </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, August 18, 2020 at 12:17:10 AM UTC+9 jgh wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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 : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> From: "Abdullah Bin Faheem" Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> 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 -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/f7297918-516c-49c4-97f0-0ca9398c5be4o%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/f7297918-516c-49c4-97f0-0ca9398c5be4o%2540googlegroups.com&source=gmail&ust=1597763928975000&usg=AFQjCNFrChizJQrDJshj8KdxMxQqdc8Rew">https://groups.google.com/d/msgid/cp2k/f7297918-516c-49c4-97f0-0ca9398c5be4o%40googlegroups.com</a>. [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] </blockquote></div>