<div dir="ltr">Hi Matthias ,<div><br></div><div>Thanks for suggestion. I have checked my results and I am getting <span style="font-size:14.6667px">-4404.232 a.u. for QS/H2O-256.inp benchmark.</span></div><div><span style="font-size:14.6667px">I have a few more questions.</span></div><div><span style="font-size:14.6667px">1. Does change in number after decimal in "-4404.232" a.u. have some range which can be accepted or it must be </span><span style="font-size:14.6667px"> </span><span style="font-size:14.6667px">"-4404.232" fixed ?</span></div><div><span style="font-size:14.6667px">2. I am getting "</span>-35222.022153957244882" a.u. for QS_DM_LS/H2O-dft-ls.NREP4.inp, If you can confirm this value also by running the benchmark at your end ?</div><div><br></div><div>Thanks & Regards</div><div>Akash Mishra </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Aug 3, 2023 at 2:23 PM Krack Matthias <<a href="mailto:matthias.krack@psi.ch">matthias.krack@psi.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class="msg3954327940708919424"> <div lang="en-CH" style="overflow-wrap: break-word;"> <div class="m_3954327940708919424WordSection1"> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11pt">Hi Akash<u></u><u></u></span></p> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt">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.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt">HTH<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt"><u></u> <u></u></span></p> <div id="m_3954327940708919424mail-editor-reference-message-container"> <div> <div style="border-right:none;border-bottom:none;border-left:none;border-top:1pt solid rgb(181,196,223);padding:3pt 0cm 0cm"> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12pt;margin-left:36pt"> <b><span style="font-size:12pt;color:black">From: </span></b><span style="font-size:12pt;color:black"><a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Akash Mishra <<a href="mailto:akash.mishra190@gmail.com" target="_blank">akash.mishra190@gmail.com</a>><br> <b>Date: </b>Thursday, 3 August 2023 at 06:26<br> <b>To: </b><a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:19169] CP2k result correctness check for H2O-256, H2O-dft-ls.NREP4 benchmark dataset<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Hi Team,<u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Please guide me on this. I am struggling to get correct information<u></u><u></u></span></p> </div> </div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> <div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">On Wed, Jul 26, 2023 at 4:13 PM Akash Mishra <<a href="mailto:akash.mishra190@gmail.com" target="_blank">akash.mishra190@gmail.com</a>> wrote:<u></u><u></u></span></p> </div> <blockquote style="border-top:none;border-right:none;border-bottom:none;border-left:1pt solid rgb(204,204,204);padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm"> <div style="margin-bottom:11.25pt"> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt;font-family:Roboto;color:rgb(19,19,20)">Hi ,<u></u><u></u></span></p> </div> <div style="margin-bottom:11.25pt"> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt;font-family:Roboto;color:rgb(19,19,20)">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.<u></u><u></u></span></p> </div> <div style="margin-bottom:11.25pt"> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt;font-family:Roboto;color:rgb(19,19,20)">Please let me know what are the variable to look in final run log for checking the result correctness of the successful run.<u></u><u></u></span></p> </div> <div style="margin-bottom:11.25pt"> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt;font-family:Roboto;color:rgb(19,19,20)">Thanks & Regards<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt;font-family:Roboto;color:rgb(19,19,20)">Akash Mishra<u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">-- <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>.<u></u><u></u></span></p> </blockquote> </div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">-- <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/CALwK1Qv-U4UCcY%3DahUcF1ygzVs3RB3JPc%2B3%2B7A1DCSfuBQEr0w%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/CALwK1Qv-U4UCcY%3DahUcF1ygzVs3RB3JPc%2B3%2B7A1DCSfuBQEr0w%40mail.gmail.com</a>.<u></u><u></u></span></p> </div> </div> </div> </div> <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" 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/ZRAP278MB08278766D18F5B72AC659325F408A%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZRAP278MB08278766D18F5B72AC659325F408A%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br> </div></blockquote></div> <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/CALwK1Qv_VdMOV0W6PfixQZ3KfJkaFLFhgnaVn2jCgCjexQanmg%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CALwK1Qv_VdMOV0W6PfixQZ3KfJkaFLFhgnaVn2jCgCjexQanmg%40mail.gmail.com</a>.<br />