[CP2K:9803] Problems of shell model and optimization

[Matthias Krack]

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 <javascript:> [mailto:
>> cp... at googlegroups.com <javascript:>] *On Behalf Of *zuoh... at gmail.com 
>> <javascript:>
>> *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,
>>
>>  
>>
>>
>> <https://lh3.googleusercontent.com/-ja4OPffuI4k/WjKBVb6x4_I/AAAAAAAAAAY/KC0FJV43HEkQqcd0vBdzYIc8ue8H4bQgACLcBGAs/s1600/%25E5%25BE%25AE%25E4%25BF%25A1%25E5%259B%25BE%25E7%2589%2587_20171214214846.png>
>>
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>
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