<div dir="auto">Dear Victor,<div dir="auto"><br></div><div dir="auto">The problem is the following:<br></div><div dir="auto">We already have our MD trajectories but we (unfortunately) made a mistake and we didn't ask cp2k to print the Atomic forces in the way you explained. Since the trajectories are very long (hundreds of picoseconds and for several huge supercells) and now we don't have any computational time available, I'm wondering to compute the Atomic forces from scratch by coding a program able to do that.</div><div dir="auto">To that aim, I Need to know the integration algorithm implemented. Since cp2k is so huge I'm looking for some guidance. </div><div dir="auto"><br></div><div dir="auto">Thanks for your reply.</div><div dir="auto">Best regards,</div><div dir="auto"><br></div><div dir="auto">Riccardo Piombo </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il lun 9 ott 2023, 18:04 Victor Volkov <<a href="mailto:volkovskr@gmail.com">volkovskr@gmail.com</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Hello Riccardo:</div><div><br></div><div>I did not have problems to print atomic forces while working with xyz and velocities.</div><div>I used the following instructing in the MOTION section under PRINT<br></div><div><br></div><div>&MOTION<br> &PRINT<br> <br></div><div> &FORCES ON <br> &EACH<br> MD 1<br> &END EACH<br> FILENAME =<a href="http://force.xyz" target="_blank" rel="noreferrer">force.xyz</a><br> &END FORCES<br></div><div><br></div><div> &END PRINT<br>&END MOTION</div><div><br></div><div>Hope this would help.</div><div>Victor<br></div><div><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Oct 9, 2023 at 6:54 PM riccardo piombo <<a href="mailto:riccardo.piombo@gmail.com" target="_blank" rel="noreferrer">riccardo.piombo@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p style="border:0px solid rgb(217,217,227);box-sizing:border-box;margin:1.25em 0px;color:rgb(55,65,81);font-family:Söhne,ui-sans-serif,system-ui,-apple-system,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,"Helvetica Neue",Arial,"Apple Color Emoji","Segoe UI Emoji","Segoe UI Symbol","Noto Color Emoji";font-size:16px;background-color:rgb(247,247,248)">Dear CP2K Community,</p><p style="border:0px solid rgb(217,217,227);box-sizing:border-box;margin:1.25em 0px;color:rgb(55,65,81);font-family:Söhne,ui-sans-serif,system-ui,-apple-system,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,"Helvetica Neue",Arial,"Apple Color Emoji","Segoe UI Emoji","Segoe UI Symbol","Noto Color Emoji";font-size:16px;background-color:rgb(247,247,248)">We have encountered a challenge while working with MD trajectories in XYZ format. Specifically, we have trajectories containing atomic positions and velocities for each frame, but unfortunately, we do not have the corresponding atomic forces.</p><p style="border:0px solid rgb(217,217,227);box-sizing:border-box;margin:1.25em 0px;color:rgb(55,65,81);font-family:Söhne,ui-sans-serif,system-ui,-apple-system,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,"Helvetica Neue",Arial,"Apple Color Emoji","Segoe UI Emoji","Segoe UI Symbol","Noto Color Emoji";font-size:16px;background-color:rgb(247,247,248)">In theory, it is possible to calculate atomic forces based on atomic positions and velocities. However, we are unsure about the specific algorithm and where it can be found within the CP2K codebase.</p><p style="border:0px solid rgb(217,217,227);box-sizing:border-box;margin:1.25em 0px;color:rgb(55,65,81);font-family:Söhne,ui-sans-serif,system-ui,-apple-system,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,"Helvetica Neue",Arial,"Apple Color Emoji","Segoe UI Emoji","Segoe UI Symbol","Noto Color Emoji";font-size:16px;background-color:rgb(247,247,248)">We are reaching out to the community to inquire if anyone can provide guidance on:</p><ol style="border:0px solid rgb(217,217,227);box-sizing:border-box;list-style:none;margin:1.25em 0px;padding:0px;display:flex;color:rgb(55,65,81);font-family:Söhne,ui-sans-serif,system-ui,-apple-system,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,"Helvetica Neue",Arial,"Apple Color Emoji","Segoe UI Emoji","Segoe UI Symbol","Noto Color Emoji";font-size:16px;background-color:rgb(247,247,248)"><li style="border:0px solid rgb(217,217,227);box-sizing:border-box;margin-bottom:0px;margin-top:0px;padding-left:0.375em;display:block;min-height:28px">1. Locating the algorithm or module responsible for calculating atomic forces within CP2K.</li><li style="border:0px solid rgb(217,217,227);box-sizing:border-box;margin-bottom:0px;margin-top:0px;padding-left:0.375em;display:block;min-height:28px">2. Assessing the feasibility of extracting atomic forces from our XYZ trajectories in a reasonably short amount of time.</li></ol><p style="border:0px solid rgb(217,217,227);box-sizing:border-box;margin:1.25em 0px;color:rgb(55,65,81);font-family:Söhne,ui-sans-serif,system-ui,-apple-system,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,"Helvetica Neue",Arial,"Apple Color Emoji","Segoe UI Emoji","Segoe UI Symbol","Noto Color Emoji";font-size:16px;background-color:rgb(247,247,248)">Any assistance or insights on this matter would be greatly appreciated. We understand that this may be a non-trivial task, but we are hopeful that the CP2K community's expertise can help us navigate this challenge.</p><p style="border:0px solid rgb(217,217,227);box-sizing:border-box;margin:1.25em 0px;color:rgb(55,65,81);font-family:Söhne,ui-sans-serif,system-ui,-apple-system,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,"Helvetica Neue",Arial,"Apple Color Emoji","Segoe UI Emoji","Segoe UI Symbol","Noto Color Emoji";font-size:16px;background-color:rgb(247,247,248)">Thank you in advance for your support and expertise.</p><p style="border:0px solid rgb(217,217,227);box-sizing:border-box;margin:1.25em 0px;color:rgb(55,65,81);font-family:Söhne,ui-sans-serif,system-ui,-apple-system,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,"Helvetica Neue",Arial,"Apple Color Emoji","Segoe UI Emoji","Segoe UI Symbol","Noto Color Emoji";font-size:16px;background-color:rgb(247,247,248)">Best regards
Riccardo Piombo</p>
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