<div dir="ltr"><div>Thank you, Marcella.</div><div>But in which file will it write or in other words, how to give a specific filename in which</div><div>it will write cell vectors as a function of time.</div><div><br></div><div>Best regards</div><div>Niharendu Choudhury<br></div><div class="gmail-aju"><div class="gmail-aCi"><br></div></div><div class="gmail-gs"><div class="gmail-gE gmail-iv gmail-gt"><table class="gmail-cf gmail-gJ" cellpadding="0"><tbody><tr class="gmail-acZ"><td class="gmail-gF gmail-gK"><table class="gmail-cf gmail-ix" cellpadding="0"><tbody><tr><td class="gmail-c2"><br></td></tr></tbody></table></td></tr></tbody></table></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Feb 8, 2022 at 3:35 PM Marcella Iannuzzi <<a href="mailto:marci.akira@gmail.com">marci.akira@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"><div><br></div><div>Dear Niharendu Choudhury<br>There is a print key for that</div><div><a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html" target="_blank">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION.html" target="_blank">MOTION</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/PRINT.html" target="_blank">PRINT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/PRINT/CELL.html" target="_blank">CELL</a></div><div><br></div><div>Regards</div><div>Marcella</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, February 8, 2022 at 11:02:25 AM UTC+1 <a href="mailto:nihar...@gmail.com" target="_blank">nihar...@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"><div>Dear experts,<br></div><div>I am running BOMD in NPT ensemble for a simple 64 molecule water system. How can I get the Cell vectors/box lengths, a, b, c in every time step or every nth time steps?</div><div>What should be the command to write those values in a file as a function of time step?</div><div><br></div><div>Any prompt help is highly appreciated.</div><div><br></div><div>Regards</div><span><div>Niharendu Choudhury</div></span></blockquote></div>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><font size="4" face="garamond, serif">---------------------------------------------------------<br>Dr. Niharendu Choudhury <br></font><div><font size="4" face="garamond, serif">Scientific Officer <br></font></div><div><font size="4" face="garamond, serif">Theoretical Chemistry Section</font></div>
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