<div dir="ltr">thanks again. <div><br></div><div>While, I understand that I am holding a large system, but for one MD step, why are more than 1 SCF loops? </div><div>what does each SCF mean within 1 MD step?</div><div><br></div><div>Thank you!</div><div>Bests,</div><div>Weiwei</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr">On Thu, Nov 22, 2018 at 5:14 AM Vladimir Rybkin <<a href="mailto:rybk...@gmail.com">rybk...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Weiwei,<div><br></div><div>1) there is MD output: .ener and .xyz. You have made just one step.</div><div>2) the system is large: it takes time to compute energy and forces.</div><div><br></div><div>Yours,</div><div><br></div><div>Vladimir<br><br>среда, 21 ноября 2018 г., 17:24:51 UTC+1 пользователь Weiwei Sun написал:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Thanks! While it seems that I should make more settings to the I/O of MD. <div>As I attached below, the outer SCF is turned off, but after ~6 converged SCF, there is no MD output present. Could you figure out the reason?<br></div><div><br></div><div>Bests,</div><div>Weiwei</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr">On Wed, Nov 21, 2018 at 8:58 AM Vladimir Rybkin <<a rel="nofollow">ryb...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Weiwei,<div><br></div><div>it depends on your settings. Likely, you request many outer SCFs.</div><div><br></div><div>Yours,</div><div><br></div><div>Vladimir</div><div><br></div><div><br><br>среда, 21 ноября 2018 г., 13:25:37 UTC+1 пользователь Weiwei Sun написал:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div dir="auto">Dear Vladimir,</div></div><div dir="auto">Thanks! While it looks each SCF has reached its criteria, and why one MD step needs so many SCF?</div><div dir="auto"><br></div><div dir="auto">Thank you again,</div><div dir="auto">Weiwei</div><div dir="auto"><br></div><div><br><div class="gmail_quote"><div dir="ltr">On Wed, Nov 21, 2018 at 04:47 Vladimir Rybkin <<a rel="nofollow">ryb...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Weiwei,<div><br></div><div>the SCF is still running, so you have not taken a single MD step. </div><div><br></div><div>Yours,</div><div><br></div><div>Vladimir<br><br>вторник, 20 ноября 2018 г., 22:34:07 UTC+1 пользователь Weiwei Sun написал:</div></div><div dir="ltr"><div><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi all, <div><br></div><div>I got another stupid question about the print of MD output, and please find the attached tags controlling the prints.</div><font color="#0000ff">"<br>&PRINT <br>&FORCES ON <br>&END FORCES <br>&TRAJECTORY <br>!!LOG_PRINT_KEY T <br>&EACH <br>MD 1 <br>&END EACH <br>!! ADD_LAST NUMERIC <br>&END TRAJECTORY <br>&VELOCITIES <br>!! LOG_PRINT_KEY T <br>&EACH <br>MD 1 <br>&END EACH <br>!!!ADD_LAST NUMERIC <br>&END VELOCITIES <br>&RESTART_HISTORY <br>&EACH <br>MD 500 <br>&END EACH <br>&END RESTART_HISTORY <br>&RESTART <br>BACKUP_COPIES 3 <br>&EACH <br>MD 1 <br>&END EACH <br>&END RESTART <br>&END PRINT <br>&END MOTION"</font><br><div><br></div><div>While, after 6 scf iterations (presumably, 1 scf after each ionic MD step), I cannot see the xyz, and ener files. What do you think? In priciple, I should have 6 steps MD data...</div><div>Thanks!</div><div>Weiwei</div><br><br><font color="#0000ff">SCF PARAMETERS Density guess: ATOMIC <br>Outer loop SCF in use<br>SCF WAVEFUNCTION OPTIMIZATION <br>*** SCF run converged in 37 steps *** <br>outer SCF iter = 1 RMS gradient = 0.32E-07 energy = -4080.5536850832 <br>outer SCF loop converged in 1 iterations or 37 steps <br>SCF WAVEFUNCTION OPTIMIZATION <br>*** SCF run converged in 37 steps *** <br>outer SCF iter = 1 RMS gradient = 0.32E-07 energy = -4080.5539779630 <br>outer SCF loop converged in 1 iterations or 37 steps <br>SCF WAVEFUNCTION OPTIMIZATION <br>*** SCF run converged in 37 steps *** <br>outer SCF iter = 1 RMS gradient = 0.32E-07 energy = -4080.5533911133 <br>outer SCF loop converged in 1 iterations or 37 steps <br>SCF WAVEFUNCTION OPTIMIZATION <br>*** SCF run converged in 37 steps *** <br>outer SCF iter = 1 RMS gradient = 0.31E-07 energy = -4080.5538012188 <br>outer SCF loop converged in 1 iterations or 37 steps <br>SCF WAVEFUNCTION OPTIMIZATION <br>*** SCF run converged in 37 steps *** <br>outer SCF iter = 1 RMS gradient = 0.32E-07 energy = -4080.5535685645 <br>outer SCF loop converged in 1 iterations or 37 steps <br>SCF WAVEFUNCTION OPTIMIZATION <br>*** SCF run converged in 37 steps *** <br>outer SCF iter = 1 RMS gradient = 0.32E-07 energy = -4080.5537216940 <br>outer SCF loop converged in 1 iterations or 37 steps <br>SCF WAVEFUNCTION OPTIMIZATION</font></div></blockquote></div></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+...@googlegroups.com</a>.<br> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank">https://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank">https://groups.google.com/d/optout</a>.<br> </blockquote></div></div> </blockquote></div></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+...@googlegroups.com</a>.<br> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank">https://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank">https://groups.google.com/d/optout</a>.<br> </blockquote></div> </blockquote></div></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </blockquote></div>