<div>Thank you, that worked!</div><div><br></div><div>Cheers</div><div>Tue<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, 19 May 2021 at 19:44:51 UTC-7 abe...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr"><div>Here is the way to print the atomic forces:<br></div><div><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PRINT/FORCES.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PRINT/FORCES.html&source=gmail&ust=1621574206880000&usg=AFQjCNHQAEXkLQRseHoEaKgVWoRW_sAAFQ">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PRINT/FORCES.html</a></div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, May 19, 2021 at 10:20 PM Tue Boesen <<a href data-email-masked rel="nofollow">a...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><img alt="">I have the following simple water MD simulation which outputs positions and velocities at every time step. However I would also like to print the atomic forces at each step, which surely must be computed internally.</div><div><br></div><div>Does anyone know how to do this? Or am I forced to compute the atomic forces in a separate step for each timestep after the simulation?</div><div><br></div><div>Kind Regards</div><div>Tue Boesen<br></div><div>University of British Columbia<br></div>

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