Thank you so much for providing your response and your generous sharing. While I understand that performing a self-consistent field (SCF) calculation for implicit solvent can be time-consuming, I am still uncertain as to why it took significantly longer than the explicit method. If the implicit solvent model requires more time than the explicit method, what is the rationale for using this model? <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, February 23, 2023 at 5:07:09 PM UTC+8 Krack Matthias wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> Hi Jessie That can happen and Is often due to a different convergence behavior. Also note that the implicit solvent comes not for free, because it introduces another convergence cycle for the polarization charge in each SCF iteration step which can add a significant computational overhead. HTH Matthias</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Jessie wang <<a href data-email-masked rel="nofollow">wangch...@gmail.com</a>> Date: Thursday, 23 February 2023 at 04:45 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:18481] implicit solvation model calculation was much slower than the explicit solvation model </div> Dear all, <div> </div> <div> I hope to use the implicit solvation model to perform geo_opt for a metal cluster with ligand molecules. But it takes much more time than the explicit solvation model for any SCF calculation. Is this normal or did I do something wrong? I would be grateful if you could give me a suggestion. </div> <div> </div> <div> Here I have attached my input files for both calculations. For the explicit model, I added about 690 water molecules to the box for the explicit calculation. For the explicit calculation I needed 32 seconds per scf, for the implicit calculation 78 seconds per scf. All other settings are the same and the same calculation resources were used. </div> <div> </div> <div> </div> <div> Best, </div> <div> </div> <div> Jessie </div> <div> </div> </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/5f533b72-8445-4c5f-9167-11367e359e6an%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/5f533b72-8445-4c5f-9167-11367e359e6an%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1677288866348000&usg=AOvVaw3zgOQ4DlbK-qtTrDe91U2D"> https://groups.google.com/d/msgid/cp2k/5f533b72-8445-4c5f-9167-11367e359e6an%40googlegroups.com</a>. </div> </div> </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/5f781632-bb60-408c-8235-13caf54398f6n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/5f781632-bb60-408c-8235-13caf54398f6n%40googlegroups.com</a>.