<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 14 (filtered medium)"> <style></style> </head> <body lang="EN-GB" link="blue" vlink="purple"> <div class="WordSection1"> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Hi Liu<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">As I wrote, the fix has been applied only to the CP2K trunk version (6.0) but not to prior CP2K releases.<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Best regards<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Matthias<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> cp...@googlegroups.com [mailto:cp...@googlegroups.com] <b>On Behalf Of </b>liuxians...@gmail.com<br> <b>Sent:</b> 23 February 2018 11:31<br> <b>To:</b> cp2k<br> <b>Subject:</b> Re: [CP2K:10019] Problems of shell model and optimization<o:p></o:p></span></p> <p class="MsoNormal"><o:p> </o:p></p> <div> <p class="MsoNormal">Hi Prof. Matthias Krack,<br> <br> is final version CP2K 4.1 and CP2K 5 implement this change?.<br> <br> <br> Liu<br> <br> On Sunday, December 17, 2017 at 4:53:45 PM UTC+1, Matthias Krack wrote:<o:p></o:p></p> <div> <p class="MsoNormal">Hi zuoheng199247<br> <br> there has been a bug in the force packing routine which I have fixed now in the CP2K trunk version. The bug affected optimisation runs (geo_opt, cell_opt, and possibly NEB runs) involving core-shell atoms combined with intramolecular potentials. MD runs shouldn't be affected. You may try again the optimisation runs which failed with the CP2K trunk version.<br> Thanks for reporting that issue.<br> <br> Best regards<br> <br> Matthias<br> <br> On Friday, 15 December 2017 08:37:32 UTC+1, <a href="mailto:zuoh...@gmail.com"> zuoh...@gmail.com</a> wrote:<o:p></o:p></p> <div> <p class="MsoNormal">I am sorry. I have a mistake on my reference. The paper is T.K. Kundu et al. / Journal of Colloid and Interface Science 295 (2006) 364–373. This is the link: <a href="http://linkinghub.elsevier.com/retrieve/pii/S0021979705009574" target="_blank">http://linkinghub.elsevier.com/retrieve/pii/S0021979705009574</a><br> <br> <span style="font-family:"MS Gothic"">在</span> 2017<span style="font-family:"MS Gothic"">年</span>12<span style="font-family:"MS Gothic"">月</span>15<span style="font-family:"MS Gothic"">日星期五</span> UTC+8<span style="font-family:"MS Gothic"">上午</span>12:42:54<span style="font-family:"MS Gothic"">，</span>Matthias Krack<span style="font-family:"MS Gothic"">写道：</span><o:p></o:p></p> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Hi zuoheng199247</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">If I am not mistaken, bonded (intramolecular) interactions involving core-shell atoms are not considered/implemented in CP2K. MD might run, but with wrong forces obviously as shown by the GEO_OPT runs. So your MD runs are presumably not OK, too.</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Best regards</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Matthias</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> [<a href="mailto:cp...@googlegroups.com">mailto:cp...@googlegroups.com</a>] <b>On Behalf Of </b><a href="mailto:zuoh...@gmail.com">zuoh...@gmail.com</a><br> <b>Sent:</b> 14 December 2017 14:52<br> <b>To:</b> cp2k<br> <b>Subject:</b> [CP2K:9803] Problems of shell model and optimization</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black">Dear friends,</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black"> </span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black">I have a problem when I use core-shell model with bond potential to do cell(geometry) optimization at the same time. I choose classical force field. In FORCE_EVAL / MM / FORCEFIELD, I set some buckingham potential and morse potential bond and hamonic bend parameters.</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black"> </span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black">When I only use bond potential and optimization without core-shell model, or only use core-shell model and bond potential to do MD simulations, all of them are OK. When I use the three modules at the same time, the computation will interrupt after some steps, though the CPU is still occupied and don't have any error or warning in output files.</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black"> </span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black">The following table is more clear. The input files are given as three attach files.</span><o:p></o:p></p> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black"> </span><o:p></o:p></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black">I want to use core-shell model with classical force field to do energy minimization. I don't know how to fix this problem even though I have study FORCE_EVAL / MM / FORCEFIELD section in CP2K 4.1 manual. I am confused understand why the MD simulation is OK with shell model but optimization is not OK.</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black"> </span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black">I hope to receive your reply. Thank you very much.</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black"> </span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black">Best regards,</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:10.5pt;font-family:"Verdana","sans-serif";color:black"> </span><o:p></o:p></p> </div> <p align="center" style="text-align:center"><a href="https://lh3.googleusercontent.com/-ja4OPffuI4k/WjKBVb6x4_I/AAAAAAAAAAY/KC0FJV43HEkQqcd0vBdzYIc8ue8H4bQgACLcBGAs/s1600/%25E5%25BE%25AE%25E4%25BF%25A1%25E5%259B%25BE%25E7%2589%2587_20171214214846.png" target="_blank"><span style="text-decoration:none"><img border="0" id="_x0000_i1025" src="https://lh3.googleusercontent.com/-ja4OPffuI4k/WjKBVb6x4_I/AAAAAAAAAAY/KC0FJV43HEkQqcd0vBdzYIc8ue8H4bQgACLcBGAs/s1600/%25E5%25BE%25AE%25E4%25BF%25A1%25E5%259B%25BE%25E7%2589%2587_20171214214846.png"></span></a><o:p></o:p></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+u...@googlegroups.com">cp2k+u...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank"> https://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank"> https://groups.google.com/d/optout</a>.<o:p></o:p></p> </div> </div> </div> </div> </div> <p class="MsoNormal">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsu...@googlegroups.com">cp2k+unsu...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k">https://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout">https://groups.google.com/d/optout</a>.<o:p></o:p></p> </div> </body> </html>