<div dir="ltr"><div>The PRINT section in the MOTION may output the forces of a retraj run, once a r2scan functional was not employed.</div><div>&MOTION<br></div>&PRINT<br> &FORCES<br> &EACH<br> MD 1<br> &END EACH<br> &END FORCES<br><div>&END PRINT</div><div>&END MOTION</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Ari Paavo Seitsonen (apsi) <<a href="mailto:ari.p.seitsonen@gmail.com">ari.p.seitsonen@gmail.com</a>> 于2023年9月1日周五 17:29写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Colleagues,</div><div><br></div><div> 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", ...<br></div><div><br></div><div> My section on the dynamics:<br></div><div><br></div><div> &MD<br> ENSEMBLE REFTRAJ<br> &REFTRAJ<br> EVAL_ENERGY_FORCES T<br> TRAJ_FILE_NAME <a href="http://traj.xyz" target="_blank">traj.xyz</a><br> &END REFTRAJ</div><div> ...</div><div> &END MD</div><div><br></div><div>The option "EVAL_ENERGY_FORCES" is found in the resulting file .restart, so it has been correctly read and interpreted:</div><div><br></div><div>...<br></div><div> EVAL_ENERGY_FORCES T<br></div><div>...<br></div><div><br></div><div> I have also the section '&FORCE_EVAL / &PRINT / &FORCES' defined,</div><div><br></div><div> &FORCES ON<br> FILENAME =${SYSTEM}-1.forces<br> &EACH<br> MD 1<br> &END EACH<br> &END FORCES</div><div><br></div><div>but the output file remains empty, even if this option works within normal MD runs (without 'REFTRAJ').</div><div><br></div><div> I would be thankful for any kind of hints on what I am doing wrong. :(<br></div><div><br></div><div> Greetings from Paris,</div><div><br></div><div> apsi<br></div>
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