VMD-L Mailing List

From: JC Gumbart (gumbart_at_physics.gatech.edu)
Date: Sat Dec 31 2016 - 22:12:49 CST

It works fine for me. I wonder if part of the problem is that you put very stringent constraints on the charges? It does leave a lot of room for the optimizer to work. Even in my case, the objective value is still obscenely high.

I didn’t have the parameter file you used, so that could explain part of the difference. But still, try relaxing some of your constraints and play around a bit before giving up.

Best,
JC

> On Dec 29, 2016, at 10:11 PM, Ern Ong <Ern.Ong_at_student.adfa.edu.au> wrote:
>
> Hi JC,
>
> The following is the 9 atomic charges that I tried to optimize. The values are the lower and upper boundaries for each atomic charge. I ran the simulated annealing method with the default settings and the error just popped up. The related files are attached.
>
> O4
> -0.5
> -0.3
> O6
> -0.5
> -0.3
> C7
> 0.15
> 0.35
> C8
> 0.6
> 1
> O7
> -0.6
> -0.5
> C6
> 0.01
> 0.05
> C9
> -0.3
> -0.2
> O8
> -0.65
> -0.6
> HO8
> 0.42
> 0.44
>
> Thank you.
>
> Best Regards,
>
> Ernest
>
> PhD candidate in Mechanical Engineering
> School of Engineering and Information Technology (SEIT) University of New South Wales, Australia.
>
>
> From: JC Gumbart [mailto:gumbart_at_physics.gatech.edu <mailto:gumbart_at_physics.gatech.edu>]
> Sent: Thursday, 29 December 2016 9:52 AM
> To: Ern Ong <Ern.Ong_at_student.adfa.edu.au <mailto:Ern.Ong_at_student.adfa.edu.au>>
> Cc: Vmd l <vmd-l_at_ks.uiuc.edu <mailto:vmd-l_at_ks.uiuc.edu>>
> Subject: Re: vmd-l: ffTK has halted on error. The optimizer has returned an empty result, indicating an abnormal termination.
>
> Hi Ernest,
>
> Please place a set of files somewhere with instructions on how to reproduce the error and let me know how to get them. Try to keep it to as minimal a set as possible.
>
> Best,
> JC
>
> On Dec 26, 2016, at 10:31 PM, Ern Ong <Ern.Ong_at_student.adfa.edu.au <mailto:Ern.Ong_at_student.adfa.edu.au>> wrote:
>
> Hi all,
>
> I tried to perform charge optimization with ffTK and encountered with this error when using the simulated annealing (complex) method. The error is stated as “ffTK has halted on error. The optimizer has returned an empty result, indicating an abnormal termination”. However, it works fine with downhill (simplex) method without having any error. May I know the reasons behind it? I tried to search the archives but it seems that the problem has not been raised.
>
> Thank you.
>
>
> Best Regards,
>
> Ernest
>
> PhD candidate in Mechanical Engineering
> School of Engineering and Information Technology (SEIT) University of New South Wales, Australia.
>
> <Gaussian09_logfiles.zip><psf_pdb_files.zip><error_log.log>