[CP2K-user] [CP2K:15589] Stuck when using BFGS

Krack Matthias (PSI) matthi... at psi.ch
Fri Jun 18 08:58:48 UTC 2021


It seems that is an issue rather related to ELPA than to BFGS. specifically, because BFGS involves a diagonalization of the Hessian whereas LBFGS does not. When BFGS works with ScaLAPACK, the problem stems most likely from ELPA. There have been issues observed with CP2K/ELPA, recently. So, just use ScaLAPACK, since the advantage of using ELPA instead of ScaLAPACK is most likely minor for your case.


Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von ma... at gmail.com
Gesendet: Freitag, 18. Juni 2021 02:44
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:15589] Stuck when using BFGS


I'm a new user of cp2k v8.2. When I do GEO_OPT using BFGS, it has been stuck many times in the step "OPTIMIZATION STEP: 1" as shown below without showing any errors. If I don't kill the job manually, the job will just keep running without printing any new results. This does not occurs when using SCALAPACK instead of ELPA or using LBFGS/CG instead of BFGS. I'm wondering is there any way to solve this BFGS issue? Thanks.


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