<div dir="ltr">Sorry for the many messages,<div><br></div><div>but any idea on my point 2) above ^?</div><div><br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Hasan Al-Mahayni</div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Aug 16, 2022 at 7:16 PM Krack Matthias (PSI) <<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="msg6702680363165611852"> <div lang="en-CH" style="overflow-wrap: break-word;"> <div class="gmail-m_6702680363165611852WordSection1"> <p class="MsoNormal"><span lang="DE-CH">Hi Hasan<u></u><u></u></span></p> <p class="MsoNormal"><span lang="DE-CH"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US">Did you make sure that your runs, GEO_OPT and NEB., converged to the same state?<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US">Best<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <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-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 Hasan Al-Mahayni <<a href="mailto:hasanalmahayni@gmail.com" target="_blank">hasanalmahayni@gmail.com</a>><br> <b>Reply 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>Date: </b>Tuesday, 16 August 2022 at 00:07<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:17489] CI-NEB out of memory<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">Hello Matthias, <u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">I would like to first thank you as my NEB is now working. I have two small questions now that I am running it :) <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">1) The energies of my first and last image (my inputs) are different in the NEB simulation than my previous normal GEO_OPT simulations. How do people usually deal with that? Do they consider only energy differences of the NEB simulation? Because my thermodynamic energy difference between initial and final state is 0.18eV while in NEB it is 0.43 eV! <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">2) One of my NEB simulations ran for 24 hours at 512 cpus and it doesn't seem to add any iterations to my overall RESULTS file. This does not happen to my other NEB simulations... So I am wondering how I can figure out if it is stuck or just taking a long time (which I doubt). For this question I attach the xyz files, input file and a screenshot of the end of the output file after 24 hours.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"> <u></u><u></u></p> </div> <p class="MsoNormal" style="margin-left:36pt"><img width="562" height="493" style="width: 5.8541in; height: 5.1354in;" id="gmail-m_6702680363165611852_x0000_i1025" src="cid:182cc6a8e554cff311"><u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">I deeply appreciate your help!<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><br clear="all"> <u></u><u></u></p> <div> <div> <div> <p class="MsoNormal" style="margin-left:36pt">Hasan Al-Mahayni<u></u><u></u></p> </div> </div> </div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> </div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> <div> <div> <p class="MsoNormal" style="margin-left:36pt">On Fri, Jul 29, 2022 at 7:54 PM Krack Matthias (PSI) <<a href="mailto:matthias.krack@psi.ch" target="_blank">matthias.krack@psi.ch</a>> wrote:<u></u><u></u></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> <div> <p class="MsoNormal" style="margin-left:36pt"> <span lang="DE-CH">Hi Hasan</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="DE-CH"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US">Your system is too large to run each of the 5 frames only on one CPU core. Increase NPROC_REP from 1 to a larger value depending on the CPU resources available (e.g. 16 or better more like 64 which requires 5*64=320 cores total).</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US">Matthias</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36pt"> <span lang="EN-US"> </span><u></u><u></u></p> <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-left:72pt"> <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 Hasan Al-Mahayni <<a href="mailto:hasanalmahayni@gmail.com" target="_blank">hasanalmahayni@gmail.com</a>><br> <b>Reply 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>Date: </b>Friday, 29 July 2022 at 15:17<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:17414] CI-NEB out of memory</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> Hello Matthias, <u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:72pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> Thank you for your reply. I commented out the kpoints, I still get the out of memory error. Do I have to remove something else in my input file other than kpoints?<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <u></u><u></u></p> </div> <div> <div> <div> <div> <p class="MsoNormal" style="margin-left:72pt"> Hasan Al-Mahayni<u></u><u></u></p> </div> </div> </div> <p class="MsoNormal" style="margin-left:72pt"> <u></u><u></u></p> </div> </div> <p class="MsoNormal" style="margin-left:72pt"> <u></u><u></u></p> <div> <div> <p class="MsoNormal" style="margin-left:72pt"> On Fri, Jul 29, 2022 at 9:45 AM Krack Matthias (PSI) <<a href="mailto:matthias.krack@psi.ch" target="_blank">matthias.krack@psi.ch</a>> wrote:<u></u><u></u></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:5pt 0cm 5pt 4.8pt"> <div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span lang="DE-CH">Hi Hasan</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72pt"> <span lang="DE-CH"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72pt"> <span lang="EN-US">You are running a CI-NEB band calculation with 4x4x1 k points which might explain the large number of output files. I am not sure, if that combination of features has been sufficiently tested or even validated at all, since all NEB test files are Gamma point only runs.</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72pt"> <span lang="EN-US">Best regards</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72pt"> <span lang="EN-US">Matthias</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72pt"> <span lang="EN-US"> </span><u></u><u></u></p> <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-left:108pt"> <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 Hasan Al-Mahayni <<a href="mailto:hasanalmahayni@gmail.com" target="_blank">hasanalmahayni@gmail.com</a>><br> <b>Reply 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>Date: </b>Friday, 29 July 2022 at 01:36<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>[CP2K:17409] CI-NEB out of memory</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <u></u><u></u></p> </div> <p class="MsoNormal" style="margin-left:108pt"> Hello All, <u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:108pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> This is the first time I am running BAND calculation for Climbing image NEB. I attach the my input file and my two xyz files. I am getting a huge number of output files (639!). I don't think this is normal but I don't see what I did wrong in my input file. I only requested 5 image replicas. I gave the job a lot of memory/CPUS but it fails after 1 minute telling me its out of memory. Can someone help me with this?<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> Thanks in advance,<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> Hasan.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:108pt"> <u></u><u></u></p> </div> <p class="MsoNormal" style="margin-bottom:12pt;margin-left:108pt"> -- <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 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