<div dir="ltr">I have attached my general input file, but also my output file which has the timings.</div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jun 13, 2022 at 11:13 AM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi you have to provide enough information in order to give an educated answer. In your case, if you only changed the thermostat and that leads to a 10 fold slow down of the calculation, you need to investigate the timing output at the end of the runs. Is the timing for the thermostat dominating your calculation? This would be very special and has to be investigated. Are there side effects, e.g. number of SCF iterations increasing? Also very unusual and should be investigated. You can see: no specific question backed with enough information - no good answers. regards Juerg Hutter ________________________________________ From: <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 ASSIDUO Network <<a href="mailto:lenardcarroll27@gmail.com" target="_blank">lenardcarroll27@gmail.com</a>> Sent: Sunday, June 12, 2022 9:06 PM To: cp2k Subject: [CP2K:17134] Re: "Fastest" AIMD simulation settings/parameters Just replying to this to bump it higher since I haven't received a response yet. On Thursday, June 9, 2022 at 3:38:02 AM UTC+2 ASSIDUO Network wrote: Hi there, I have been running AIMD simulations for about a year now and it originally started off really slow, only getting 60 fs per day. In particular, I used the NVT ensemble and the Nose-Hoover thermostat. When swapping to the Langevin ensemble and adaptive-Langevin thermostat, the simulation time improved to 200-600 fs a day. I wanted to know what settings/parameters you would suggest to improve the speed even further? That is, what are the best settings to choose to get the fastest performance? Key things to keep in mind for my work: Using GTH-PBE potential and the DZVP-MOLOPT-SR-GTH basis set. Fermi dirac smearing must also be used -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a><mailto:<a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/833a8c5c-373a-482e-9b6b-04cb0fbfcf36n%40googlegroups.com" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/833a8c5c-373a-482e-9b6b-04cb0fbfcf36n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/833a8c5c-373a-482e-9b6b-04cb0fbfcf36n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/833a8c5c-373a-482e-9b6b-04cb0fbfcf36n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. -- You received this message because you are subscribed to a topic in the Google Groups "cp2k" group. To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/I0mGOcOFu6s/unsubscribe" rel="noreferrer" target="_blank">https://groups.google.com/d/topic/cp2k/I0mGOcOFu6s/unsubscribe</a>. To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZR0P278MB075933A5AEFB5F1587DD5C6B9FAB9%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZR0P278MB075933A5AEFB5F1587DD5C6B9FAB9%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM</a>. </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAKur15-8pk3RVx_e%3D%3DLXRwFZsfmty1N5v1hT%3Dt__aXoZ8HSZAg%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAKur15-8pk3RVx_e%3D%3DLXRwFZsfmty1N5v1hT%3Dt__aXoZ8HSZAg%40mail.gmail.com</a>.