<div dir="ltr">Hi Shengjie,<div><br></div><div>VMD is able to load short segment of the trajectory. You do not need to load the whole trajectory if the file is larger than the memory of your computer.</div><div><br></div><div>Since you have known the possible step point that the atom might move out of the box based on your own program (script), it is a good idea to check the trajectory around this point by using VMD. </div><div>For example, if the step point is the 23456th frame, you can only load 100 points before and after this frame. e.g. from 23356 to 23556. Please see the picture below on which the red box and ellipse indicating the key points you need to pay attention. </div><div><br></div><div><img src="cid:ii_153aa3f1733eaad8" alt="Inline image 1" width="546" height="337"><br></div><div> </div><div>After loading the segment of your trajectory, you need to set the pbc box length and wrap the atoms as I suggested in the last response.</div><div>Visualization the results will help you check both the trajectory and your program (script).</div><div><br></div><div>Good luck.</div><div><br></div><div>Huan</div><div>.</div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Mar 24, 2016 at 5:37 PM, 王胜杰 <span dir="ltr"><<a href="mailto:theancientg...@gmail.com" target="_blank">theancientg...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Huan,<div><br></div><div>I didn't display the trajectory, because the trajectory file is really big, thus it can't be dragged to VMD. I wrote a little program to identify it. First I found the min and max coordinates in the initial configuration, in ensemble NVT, when the atom coordinates less than min or larger than max, identify it crossing the boundary. And print out which atom and during which step.</div><div>Sure I can split the trajectory into several parts, but splitting costs too much time, and VMD always crash.</div><div><br></div><div>Best wishing,</div><div>Shengjie Wang <br></div><div>.<br>在 2016年3月24日星期四 UTC+8下午6:07:21，Huan Wang写道：<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><span class="">Hi Shengjie,<div><br></div><div>An additional question is how do you display the trajectory? </div></span><div><span class="">If you use VMD, then you need to type some codes in <b>Extensions --> Tk console</b> to let the VMD know the size of your simulation box.<br><div><br></div><div>The codes are:</div><div><br></div><div>pbc set {xxx xxx xxx} -all </div><div><font color="#0000ff"># Here the "xxx" is the length of your (cubic) box</font>. <font color="#0000ff">And "-all" means this operation controls all frames in the current trajectroy.</font></div><div>pbc box</div><div>pbc wrap -all </div><div><font color="#0000ff"># The wrap commend will show the atoms on the other side of the box when atoms move out of the box.</font></div><div><br></div><div>Good luck,</div><div>Huan</div><div>.</div></span><div><br><div class="gmail_quote"><span class="">On Thu, Mar 24, 2016 at 3:39 AM, 王胜杰 <span dir="ltr"><<a rel="nofollow">theanci...@gmail.com</a>></span> wrote:<br></span><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><span class=""><div dir="ltr">Hi Huan,<div><br></div><div>Thanks for your attention.</div><div>Yes, I did. I noticed and added the keyword the PERIODIC, and I tried the ensemble NPT_I and NVT, but cp2k still printed a real trajectory.</div><div><br></div><div>Regards,</div><div>Shengjie Wang<br><br>在 2016年3月23日星期三 UTC+8上午4:45:33，<a>hua...@mail.huji.ac.il</a>写道：<div><div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><div dir="ltr">Hi Shengjie,<div><br></div><div>Did you specify the keyword PERIODIC in the &SUBSYS &CELL section?</div><div>Please see the CP2K manual</div><div> <a href="https://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#PERIODIC" rel="nofollow" target="_blank">https://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#PERIODIC</a><br><br>Regards,</div><div>Huan</div><div>.<br><br>On Friday, March 18, 2016 at 6:41:41 PM UTC+2, 王胜杰 wrote:<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><div dir="ltr">Dear all<div><br></div><div>When I was dealing with the trajectory of MD, I found the atoms always move beyond the boundary, making some atoms' coordinate larger than the box length,which reflect the true trajectories. </div><div>But I don't want a true trajectory, I want a periodic boundary.When the atoms cross the boundary, the coordinate will minus the box length automatically, which each direction of atoms' coordinate is less than the box length. By adding what command line can I fix that?</div><div><br></div><div>Thanks in advance.</div><div>Shengjie Wang </div></div></blockquote></div></div></blockquote></div></div></div></div></span><span><font color="#888888"><span class=""> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/A083JgzAgLo/unsubscribe" rel="nofollow" target="_blank">https://groups.google.com/d/topic/cp2k/A083JgzAgLo/unsubscribe</a>.<br></span> To unsubscribe from this group and all its topics, 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>.<span class=""><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> </span></font></span></blockquote></div><br></div></div></div> </blockquote></div></div><div class="HOEnZb"><div class="h5"> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/A083JgzAgLo/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/A083JgzAgLo/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, 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> </div></div></blockquote></div><br></div>