<div dir="ltr">Dear Pavel,<div><br></div><div>please excuse the delay - I send you an invite. Everything else I will summarize in a second email.</div><div><br></div><div>Thank you for your interest in the CP2K-NewtonX interface,</div><div>kind regards,</div><div><br></div><div>Anna</div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">Am Mi., 19. Feb. 2025 um 16:07 Uhr schrieb Pavel Rukin <<a href="mailto:pavel.rukin@gmail.com">pavel.rukin@gmail.com</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><span style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small">Dear Anna,</span><br style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif"><br style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif"><span style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small">I think I have already sent a few messages to your email directly, </span><br style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif"><span style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small">with GitLab account information. Hope you have received them. </span><br style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif"><span style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small">If it is necessary, I can repeat it here again.</span><br style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif"><br style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif"><span style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small">All the best,</span><br style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif"><span style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small">Pavel</span><br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, 18 February 2025 at 10:54:12 UTC+1 Anna Hehn wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><br></div><div dir="ltr">Dear Pavel,<div><br></div><div>I can add you to me gitlab account and then all necessary files are available for the CP2K-NewtonX interface. </div><div>Please just forward me your email corresponding to your gitlab account.</div><div><br></div><div>Kind regards,</div><div>Anna</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am Mo., 17. Feb. 2025 um 13:17 Uhr schrieb Pavel Rukin <<a rel="nofollow">pavel...@gmail.com</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">Hello,<div><br></div><div></div></blockquote></div></div><div dir="ltr"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div>I am trying to work through CP2K-NEWTONX interface.<div><br></div><div>There is still no any manual at the NEWTONX page and only what I found is this in the cp2k manual:</div><div><br></div><div><a href="https://manual.cp2k.org/trunk/methods/sampling/newton-x.html" rel="nofollow" style="color:rgb(26,115,232)" target="_blank">https://manual.cp2k.org/trunk/methods/sampling/newton-x.html</a></div><div><br></div><div>The problem appears when I try to create initial conditions </div><div><br></div><div>I meet the next message:</div><div><br></div><div><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">NEWTON-X/newtonx-cs/bin/<a href="http://run_cp2k_initcond.pl" rel="nofollow" style="color:rgb(26,115,232)" target="_blank">run_cp2k_initcond.pl</a>: No such file or directory</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p>I checked the bin folder of Newton-X (nx-v2.6-b01) and didn't find this file. </div><div><br></div><div>Only for running dynamics:</div><div> <span style="color:rgb(47,189,29);font-family:Menlo;font-size:11px"><a href="http://run-cp2k.pl" rel="nofollow" style="color:rgb(26,115,232)" target="_blank">run-cp2k.pl</a> </span></div>and 3 conversion scripts </div></blockquote></div></div><div dir="ltr"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div><div><span style="color:rgb(47,189,29);font-family:Menlo;font-size:11px">cp2k2nx</span><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(47,189,29)"><span style="font-variant-ligatures:no-common-ligatures">nx2cp2k</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(47,189,29)"><span style="font-variant-ligatures:no-common-ligatures">md2cp2k</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(47,189,29)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p>Does <span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px"><a href="http://run_cp2k_initcond.pl" rel="nofollow" style="color:rgb(26,115,232)" target="_blank">run_cp2k_initcond.pl</a> </span>file exist somewhere?</div><div><br></div><div>Best regards,</div><div>Pavel Rukin</div></div>
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