[CP2K:10019] Problems of shell model and optimization

[Krack Matthias (PSI)]

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 [mailto:cp... at googlegroups.com] On Behalf Of liuxians... at gmail.com
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<mailto: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> [mailto:cp... at googlegroups.com] On Behalf Of zuoh... at gmail.com<mailto: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,


[https://lh3.googleusercontent.com/-ja4OPffuI4k/WjKBVb6x4_I/AAAAAAAAAAY/KC0FJV43HEkQqcd0vBdzYIc8ue8H4bQgACLcBGAs/s1600/%25E5%25BE%25AE%25E4%25BF%25A1%25E5%259B%25BE%25E7%2589%2587_20171214214846.png]<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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