[CP2K-user] [CP2K:18482] implicit solvation model calculation was much slower than the explicit solvation model

[Krack Matthias]

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

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Jessie wang <wangchuyan123 at gmail.com>
Date: Thursday, 23 February 2023 at 04:45
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:18481] implicit solvation model calculation was much slower than the explicit solvation model
Dear all,

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.

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.


Best,

Jessie

--
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 cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/5f533b72-8445-4c5f-9167-11367e359e6an%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/5f533b72-8445-4c5f-9167-11367e359e6an%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827D7828E7462C4281D4465F4AB9%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230223/91d9a573/attachment-0001.htm>