Zero forces with "REFTRAJ"?

[Ari Paavo Seitsonen (apsi)]

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

[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.s...@gmail.com> 于2023年9月1日周五 17:29写道：

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