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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">The other print key prints the atomic forces to the CP2K output file formatted in a human-readable manner with headline etc.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>Im Auftrag von </b>mdsi...@gmail.com<br>
<b>Gesendet:</b> Donnerstag, 11. Februar 2021 17:24<br>
<b>An:</b> cp2k <...@googlegroups.com><br>
<b>Betreff:</b> Re: [CP2K:14751] output forces on atoms during MD<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal" style="margin-bottom:12.0pt">Thanks Matthias. That's what I was thinking but wanted to confirm. What is the difference between the two prints?<o:p></o:p></p>
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<p class="MsoNormal">On Thursday, February 11, 2021 at 10:53:42 AM UTC-5 Matthias Krack wrote:<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hello Joe</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">It’s the first option. The print key in the &MOTION section prints the forces in each time step along
an MD trajectory to an (frc) file similar to the atomic positions (pos) or velocities (vel).</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"> </span><o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">
<span class="MsoHyperlink">c...@googlegroups.com</span> <<span class="MsoHyperlink">c...@googlegroups.com</span>>
<b>Im Auftrag von </b><span class="MsoHyperlink">mdsi...@gmail.com</span><br>
<b>Gesendet:</b> Donnerstag, 11. Februar 2021 15:35<br>
<b>An:</b> cp2k <<span class="MsoHyperlink">c...@googlegroups.com</span>><br>
<b>Betreff:</b> [CP2K:14749] output forces on atoms during MD</span><o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Hello,<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">What is the correct method to output the forces on atoms during an MD run?<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">It seems to have two different print areas:<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<li class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;mso-list:l0 level1 lfo1">
Section path: <a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT.html" target="_blank">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/MOTION.html" target="_blank">MOTION</a> / <a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/MOTION/PRINT.html" target="_blank">PRINT</a> / <a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/MOTION/PRINT/FORCES.html" target="_blank">FORCES</a><o:p></o:p></li></ul>
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Section path: <a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html" target="_blank">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html" target="_blank">FORCE_EVAL</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PRINT.html" target="_blank">PRINT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PRINT/FORCES.html" target="_blank">FORCES</a><o:p></o:p></li></ul>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Thanks for the help,<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Joe<o:p></o:p></p>
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