[CP2K:10019] Problems of shell model and optimization

[liuxians... at gmail.com]

Hi Prof. Matthias Krack,

Thank you for the information.

Liu.


On Friday, February 23, 2018 at 11:48:44 AM UTC+1, Matthias Krack wrote:
>
> Hi Liu
>
>  
>
> As I wrote, the fix has been applied only to the CP2K trunk version (6.0) 
> but not to prior CP2K releases.
>
>  
>
> Best regards
>
>  
>
> Matthias
>
>  
>
> *From:* cp... at googlegroups.com <javascript:> [mailto:
> cp... at googlegroups.com <javascript:>] *On Behalf Of *liuxi... at gmail.com 
> <javascript:>
> *Sent:* 23 February 2018 11:31
> *To:* cp2k
> *Subject:* Re: [CP2K:10019] Problems of shell model and optimization
>
>  
>
> Hi Prof. Matthias Krack,
>
> is final version CP2K 4.1 and CP2K 5 implement this change?.
>
>
> Liu
>
> On Sunday, December 17, 2017 at 4:53:45 PM UTC+1, Matthias Krack wrote:
>
> Hi zuoheng199247
>
> there has been a bug in the force packing routine which I have fixed now 
> in the CP2K trunk version. The bug affected optimisation runs (geo_opt, 
> cell_opt, and possibly NEB runs) involving core-shell atoms combined with 
> intramolecular potentials. MD runs shouldn't be affected. You may try again 
> the optimisation runs which failed with the CP2K trunk version.
> Thanks for reporting that issue.
>
> Best regards
>
> Matthias
>
> On Friday, 15 December 2017 08:37:32 UTC+1, zuoh... at gmail.com wrote:
>
> I  am sorry. I have a mistake on my reference. The paper is T.K. Kundu et 
> al. / Journal of Colloid and Interface Science 295 (2006) 364–373. This is 
> the link: http://linkinghub.elsevier.com/retrieve/pii/S0021979705009574
>
> 在 2017年12月15日星期五 UTC+8上午12:42:54，Matthias Krack写道：
>
> Hi zuoheng199247
>
>  
>
> If I am not mistaken, bonded (intramolecular) interactions involving 
> core-shell atoms are not considered/implemented in CP2K. MD might run, but 
> with wrong forces obviously as shown by the GEO_OPT runs. So your MD runs 
> are presumably not OK, too.
>
>  
>
> Best regards
>
>  
>
> Matthias
>
>  
>
>  
>
> *From:* cp... at googlegroups.com [mailto:cp... at googlegroups.com] *On Behalf 
> Of *zuoh... at gmail.com
> *Sent:* 14 December 2017 14:52
> *To:* cp2k
> *Subject:* [CP2K:9803] Problems of shell model and optimization
>
>  
>
> Dear friends,
>
>  
>
> I have a problem when I use core-shell model with bond potential to do 
> cell(geometry) optimization at the same time. I choose classical force 
> field. In FORCE_EVAL / MM / FORCEFIELD, I set some buckingham potential and 
> morse potential bond and hamonic bend parameters.
>
>  
>
> When I only use bond potential and optimization without core-shell model, 
> or only use core-shell model and bond potential to do MD simulations, all 
> of them are OK. When I use the three modules at the same time, the 
> computation will interrupt after some steps, though the CPU is still 
> occupied and don't have any error or warning in output files.
>
>  
>
> The following table is more clear. The input files are given as three 
> attach files.
>
>  
>
> I want to use core-shell model with classical force field to do energy 
> minimization. I don't know how to fix this problem even though I have study 
> FORCE_EVAL / MM / FORCEFIELD section in CP2K 4.1 manual. I am confused 
> understand why the MD simulation is OK with shell model but optimization is 
> not OK.
>
>  
>
> I hope to receive your reply. Thank you very much.
>
>  
>
> Best regards,
>
>  
>
>
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