<div dir="ltr">Hello, the error in not the the molecule has left the box but that the molecule has separated into parts separated by more than a box (i.e. exploded). This probabably means some bad parameters in your setup.<div><br></div><div>Matt<br><br>On Thursday, November 28, 2019 at 8:57:08 AM UTC, Tianshu Jiang wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><font face="georgia, serif">Hi everyone,</font><div><font face="georgia, serif"><br></font></div><div><font face="georgia, serif">I want to simulate tutorial <a href="https://www.cp2k.org/exercises:2015_cecam_tutorial:urea?s[]=qmmm" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2015_cecam_tutorial%3Aurea%3Fs%5B%5D%3Dqmmm\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEK_ictf90VWIgzAWQrrRjdSkkvfQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2015_cecam_tutorial%3Aurea%3Fs%5B%5D%3Dqmmm\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEK_ictf90VWIgzAWQrrRjdSkkvfQ';return true;">UREA</a> using GPW method instead of </font><span style="font-family:georgia,serif">semi-empirical method. But after 18000 steps, cp2k reported a problem.</span></div><div><div><u><i><font face="georgia, serif">QM/MM QM atoms must be fully contained in the same image of the QM </font><span style="font-family:georgia,serif">box - No wrapping of coordinates is allowed!</span></i></u></div></div><div><u><i><span style="font-family:georgia,serif"><br></span></i></u></div><div><font face="georgia, serif"><u>I  </u> know it is caused by the fact that QM atoms run outside QM box, but there is no such problem in </font><span style="font-family:georgia,serif">semi-empirical</span><span style="font-family:georgia,serif"> setting. </span></div><div><span style="font-family:georgia,serif">Is it supposed to add some potential to restrict the QM atoms not to escape QM box ?</span></div><div><span style="font-family:georgia,serif"><br></span></div><div><span style="font-family:georgia,serif">Could anyone </span><span style="font-family:georgia,serif">give some advice ? </span></div><div><span style="font-family:georgia,serif"><br></span></div><div><span style="font-family:georgia,serif"><br></span></div></div></blockquote></div></div>