<html 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 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi Akash<o:p></o:p></span></p> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">You can compare the last total energy tagged with “ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:” in the CP2K output which should be -4404.232 a.u. for the test QS/H2O-256.inp.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">HTH<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <div id="mail-editor-reference-message-container"> <div> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Akash Mishra <akash.mishra190@gmail.com><br> <b>Date: </b>Thursday, 3 August 2023 at 06:26<br> <b>To: </b>cp2k@googlegroups.com <cp2k@googlegroups.com><br> <b>Subject: </b>Re: [CP2K:19169] CP2k result correctness check for H2O-256, H2O-dft-ls.NREP4 benchmark dataset<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hi Team,<o:p></o:p></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Please guide me on this. I am struggling to get correct information<o:p></o:p></span></p> </div> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">On Wed, Jul 26, 2023 at 4:13 PM Akash Mishra <<a href="mailto:akash.mishra190@gmail.com">akash.mishra190@gmail.com</a>> wrote:<o:p></o:p></span></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div style="margin-bottom:11.25pt"> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt;font-family:Roboto;color:#131314">Hi ,<o:p></o:p></span></p> </div> <div style="margin-bottom:11.25pt"> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt;font-family:Roboto;color:#131314">I am running H2O-256, and H2O-dft-ls.NREP4 dataset from QS , QS_DM_LS benchmarks in CP2K application , although I am able to successfully run the benchmark but I want to know to check for result correctness of these two datasets.<o:p></o:p></span></p> </div> <div style="margin-bottom:11.25pt"> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt;font-family:Roboto;color:#131314">Please let me know what are the variable to look in final run log for checking the result correctness of the successful run.<o:p></o:p></span></p> </div> <div style="margin-bottom:11.25pt"> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt;font-family:Roboto;color:#131314">Thanks & Regards<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt;font-family:Roboto;color:#131314">Akash Mishra<o:p></o:p></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">-- <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+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/02cec007-0459-4e66-95be-cba3dc262b66n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/02cec007-0459-4e66-95be-cba3dc262b66n%40googlegroups.com</a>.<o:p></o:p></span></p> </blockquote> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">-- <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+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CALwK1Qv-U4UCcY%3DahUcF1ygzVs3RB3JPc%2B3%2B7A1DCSfuBQEr0w%40mail.gmail.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/CALwK1Qv-U4UCcY%3DahUcF1ygzVs3RB3JPc%2B3%2B7A1DCSfuBQEr0w%40mail.gmail.com</a>.<o:p></o:p></span></p> </div> </div> </div> </body> </html> <p></p> -- <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+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB08278766D18F5B72AC659325F408A%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB08278766D18F5B72AC659325F408A%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br />