<div>Thanks for your explaination. </div>
<div>When I ran job_1, it just printed ' segment error ... '. Now i have used UPSF file to generate molecule, and everything is ok. Thanks.</div>
<div> </div>
<div>Limin<br><br> </div>
<div><span class="gmail_quote">2007/5/13, Teodoro Laino <<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>>:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div style="WORD-WRAP: break-word">If you run the attached input file what you get is:
<div><br>
<div>GENERATE| ERROR in connectivity generation!</div>
<div>GENERATE| The THRESHOLD to select possible bonds is bigger than the MAX bondlength</div>
<div>GENERATE| used to build the neighbors lists. Increase the BONDLENGTH_MAX patameter</div>
<div>GENERATE| Present THRESHOLD ( 6.402392 ). Present BONDLENGTH_MAX ( 5.669178 )</div>
<div><br> </div>
<div>Now, we all agree that cp2k has a not so user friendly feedback error system.. But in few cases, like this one, it is! </div>
<div><br> </div>
<div>Recipe:</div>
<div>(1) Open a browser on the website: <a onclick="return top.js.OpenExtLink(window,event,this)" href="http://cp2k.berlios.de/input/" target="_blank">http://cp2k.berlios.de/input/</a></div>
<div>(2) Digit the keyword BONDLENGTH_MAX in the search field and click "Search"</div>
<div>(3) Click on the first (and only) link you get from the search...</div>
<div><br> </div>
<div>Now you know where this keyword can be defined. </div>
<div>(4) just follow automatically the suggestions:</div>
<div><br> </div>
<div> BONDLENGTH_MAX 7.0</div>
<div><br> </div>
<div>the input works!</div>
<div><br> </div>
<div>Obviously there's no error proof topology generator in this world, so if you really want to be sure about the</div>
<div>topology of your system provide it externally through PSF.</div>
<div> </div>
<div><br> </div>
<div><span></span></div></div></div><br>
<div style="WORD-WRAP: break-word">
<div>
<div><span></span></div>
<div><br> </div>
<div><br>
<div>
<div>On 13 May 2007, at 02:30, <a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:lml...@gmail.com" target="_blank">lml...@gmail.com</a> wrote:</div><br>
<blockquote type="cite">
<p style="MARGIN: 0px"><font style="FONT: 12px Helvetica" face="Helvetica" size="3"><span> </span>&COORD</font></p>
<p style="MARGIN: 0px"><font style="FONT: 12px Helvetica" face="Helvetica" size="3"><span> </span>O <span> </span>0.000000<span> </span>0.000000 <span> </span>-0.065587 H2O</font></p>
<p style="MARGIN: 0px"><font style="FONT: 12px Helvetica" face="Helvetica" size="3"><span> </span>H <span> </span>0.000000 <span> </span>-0.757136<span> </span>0.520545 H2O</font></p>
<p style="MARGIN: 0px"><font style="FONT: 12px Helvetica" face="Helvetica" size="3"><span> </span>H <span> </span>0.000000<span> </span>0.757136<span> </span>0.520545 H2O</font></p>
<p style="MARGIN: 0px"><font style="FONT: 12px Helvetica" face="Helvetica" size="3">#<span> </span>NA<span> </span>0<span> </span>0 <span> </span>5<span> </span>NA<span> </span>
! with</font></p>
<p style="MARGIN: 0px"><font style="FONT: 12px Helvetica" face="Helvetica" size="3">this line, QS can not run</font></p>
<p style="MIN-HEIGHT: 14px; MARGIN: 0px; FONT: 12px Helvetica"><br></p>
<p style="MARGIN: 0px"><font style="FONT: 12px Helvetica" face="Helvetica" size="3"><span> </span>&END COORD</font></p>
<p style="MIN-HEIGHT: 14px; MARGIN: 0px; FONT: 12px Helvetica"><br></p>
<p style="MARGIN: 0px"><font style="FONT: 12px Helvetica" face="Helvetica" size="3">and a</font></p>
<p style="MIN-HEIGHT: 14px; MARGIN: 0px; FONT: 12px Helvetica"><br></p>
<p style="MARGIN: 0px"><font style="FONT: 12px Helvetica" face="Helvetica" size="3"><span> </span>&TOPOLOGY</font></p>
<p style="MARGIN: 0px"><font style="FONT: 12px Helvetica" face="Helvetica" size="3"><span> </span>CONNECTIVITY GENERATE</font></p>
<p style="MARGIN: 0px"><font style="FONT: 12px Helvetica" face="Helvetica" size="3"><span> </span>&END TOPOLOGY</font></p></blockquote></div><br> </div></div></div><br><br clear="all"></blockquote></div><br>