[CP2K-user] [CP2K:19222] Zero forces with "REFTRAJ"?

[qin li]

The PRINT section in the MOTION may output the forces of a retraj run, once
a r2scan functional was not employed.
&MOTION
&PRINT
  &FORCES
    &EACH
      MD 1
    &END EACH
  &END FORCES
&END PRINT
&END MOTION

Ari Paavo Seitsonen (apsi) <ari.p.seitsonen at gmail.com> 于2023年9月1日周五 17:29写道：

> Dear Colleagues,
>
>   We have an issue with the usage of the option "REFTRAJ": It seems that
> the forces are zero even if the option "EVAL_ENERGY_FORCES" set to "TRUE".
> Otherwise the data, like the rewritten trajectory in the format .xyz, the
> "MOMENTS", ...
>
>   My section on the dynamics:
>
>   &MD
>     ENSEMBLE REFTRAJ
>     &REFTRAJ
>       EVAL_ENERGY_FORCES T
>       TRAJ_FILE_NAME traj.xyz
>     &END REFTRAJ
>     ...
>   &END MD
>
> The option "EVAL_ENERGY_FORCES" is found in the resulting file .restart,
> so it has been correctly read and interpreted:
>
> ...
>        EVAL_ENERGY_FORCES  T
> ...
>
>   I have also the section '&FORCE_EVAL / &PRINT / &FORCES' defined,
>
>     &FORCES ON
>       FILENAME =${SYSTEM}-1.forces
>       &EACH
>         MD 1
>       &END EACH
>     &END FORCES
>
> but the output file remains empty, even if this option works within normal
> MD runs (without 'REFTRAJ').
>
>   I would be thankful for any kind of hints on what I am doing wrong. :(
>
>     Greetings from Paris,
>
>       apsi
>
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