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crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.
https://crest-lab.github.io/crest-docs/
GNU Lesser General Public License v3.0
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Total Energy of cluster not found #241

Open wissamhelal opened 7 months ago

wissamhelal commented 7 months ago

Dear Colleagues,

I use CREST Version 2.12. Using the xTB program. Compatible with xTB version 6.4.0

In a qcg calculation, I have asked to grow a cluster of 100 water molecules around a cucurbituril guest host complex. I ran the following command:

crest solute.xyz --qcg water.xyz --nsolv 100 --gfnff --T 4 --alpb water --nofix > output.out

I have tried with "--nofix" and with "--fixsolute", changed the solvation model to GBSA, and tried slightly different geometries of the solvent and solute. In all trials, the calculation stopped at step size 63 writing the following at the end of the output file:

62 -600.291629 -13.33 -766.17 1.403 -32.603 14.7 16.5 19424.9 normal 63 -605.383695 -13.64 -779.82 1.402 -32.735 14.7 16.1 19582.7 normal Cluster energy not found Interaction Energy positiv, increasing outer wall pot by 5 % New scaling factor 0.88 Cluster energy not found Interaction Energy positiv, increasing outer wall pot by 5 % New scaling factor 0.93 Cluster energy not found Interaction Energy positiv, increasing outer wall pot by 5 % New scaling factor 0.97 Cluster energy not found Interaction Energy positiv, increasing outer wall pot by 5 % New scaling factor 1.00 Cluster energy not found Total Energy of cluster not found. 64 0.000000 *** **** 1.400 0.000 14.7 16.7 19759.7 normal

I really appreciate you help

Wissam

cplett commented 7 months ago

Hi, This is probably a problem with the wall potentials. I'm currently working on a solution for this, but a quick fix might be the manual adjustment of the potentials with the"--wscal number" keyword. I suggest trying out a number larger than 1.0 like 1.5.

wissamhelal commented 7 months ago

Thanks for the reply. I have systematically tried different scaling factors (through wscal): 1.0, 1.2, 1.4, 1.5, 1.6, 1.7, 1.8, and 2.0. Non of them worked! Although a higher step size was reached with increasing the scaling factor (e.g. 75 for wscal 2.0), but did not reached the desired 100 or higher.

wissamhelal commented 7 months ago

Thanks for the reply. I have systematically tried different scaling factors (through wscal): 1.0, 1.2, 1.4, 1.5, 1.6, 1.7, 1.8, and 2.0. Non of them worked! Although a higher step size was reached with increasing the scaling factor (e.g. 75 for wscal 2.0), but did not reached the desired 100 or higher.

Thanks for the assistance

Wissam

From: Christoph Plett @.> Sent: Friday, November 24, 2023 6:59 PM To: crest-lab/crest @.> Cc: Wissam Helal @.>; Author @.> Subject: Re: [crest-lab/crest] Total Energy of cluster not found (Issue #241)

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Hi, This is probably a problem with the wall potentials. I'm currently working on a solution for this, but a quick fix might be the manual adjustment of the potentials with the --wscal keyword. I suggest trying out a number larger than 1.0 like 1.5.

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cplett commented 6 months ago

Thank you for trying out and for the report. I'm working on fixing that problem for the next release and I will upload the fix as soon as I have it.

github-actions[bot] commented 1 day ago

This issue had no activity for 6 months. It will be closed in 1 week unless there is some new activity.