[CP2K:9803] Problems of shell model and optimization

Krack Matthias (PSI) matthia... at psi.ch
Thu Dec 14 16:42:49 UTC 2017

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


From: cp... at googlegroups.com [mailto:cp... at googlegroups.com] On Behalf Of zuohen... 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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