<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">
Hi Diederica,<div><br class="webkit-block-placeholder"></div><div>it took a while but I got it.. there's a bug in the ANALYTICAL_DERIVATIVES..</div><div>No idea if the bug has always been there or if it was introduced later..</div><div>I'm working now to isolate the bug and fix it.. In the meantime you can use the new version (please do it! it</div><div>is very important in terms of bug reporting that people always uses the latest and the best cvs snapshot) setting </div><div><br class="webkit-block-placeholder"></div><div>SE%ANALYTICAL_DERIVATIVES to FALSE</div><div><br class="webkit-block-placeholder"></div><div>Will send here a message when the bug has been fixed.</div><div>Cheers</div><div>Teo</div><div><br><div><div>On 12 Mar 2008, at 10:12, Diederica Claeys wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Hello,</div> <div> </div> <div>I just checked it and the molecule is still flying apart</div> <div> </div> <div>Greetz,</div> <div>Diederica</div> <div> </div> <div> </div> <div> </div> <div class="gmail_quote">On Wed, Mar 12, 2008 at 9:47 AM, Teodoro Laino <<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>> wrote:<br> <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">No problem Diederica, <div><br></div> <div>Did you check if with the changes I told you to do (RC_*) a today cvs snapshot works or not.</div> <div>Sorry but that CVS/Entries is useless.. I need the cp2k/src/CVS/Entries</div> <div>The one you sent me looks like the cp2k/CVS/Entries.</div> <div><br></div> <div>Thanks</div> <div>teo</div> <div><br></div> <div><br></div> <div> <div> <div class="Ih2E3d"> <div>On 12 Mar 2008, at 09:40, Diederica Claeys wrote:</div><br></div> <blockquote type="cite"> <div class="Ih2E3d"> <div>Dear Teo,</div> <div> </div> <div>Sorry for giving the wrong date. I didn't install anything myself...</div> <div>Unfortunately there is nothing on that line, I added the head of the output and the CVS/Entries file I found in the folder with the codes.</div> <div> </div> <div>greetings,</div> <div>Diederica<br><br></div></div> <div class="gmail_quote"> <div class="Ih2E3d">On Wed, Mar 12, 2008 at 12:43 AM, Teodoro Laino <<a href="mailto:teodor...@gmail.com" target="_blank">teodor...@gmail.com</a>> wrote:<br> <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">Dear Diederica, <div><br></div> <div>I wanted to have a look at the problem you mentioned (i.e. different energies/forces for two different versions).</div> <div>I downaloaded a cp2k version dated 2007-04-27 and this does not run your example. It gives a segmentation fault.</div> <div><br></div> <div>Can you please post the line of the output file containing the "Last CVS Entry" .. I want just to be sure that it was really 27 April 2007.</div> <div>(From what I reproduced it cannot be..)</div> <div>Thanks</div> <div>teo</div> <div> <div><br> <div> <div>On 10 Mar 2008, at 18:54, Diederica wrote:</div><br> <blockquote type="cite"> <div style="MARGIN: 0px"><font style="FONT: 12px Helvetica" face="Helvetica" size="3">I used an older version of cp2k (2007-04-27) for the pm3 simulations</font></div> <div style="MARGIN: 0px"><font style="FONT: 12px Helvetica" face="Helvetica" size="3">as the molecule fell apart using the more recent version of</font></div> <div style="MARGIN: 0px"><font style="FONT: 12px Helvetica" face="Helvetica" size="3">2008-01-22.</font></div></blockquote></div><br></div><br></div> <div><br><br><br></div></div></blockquote></div><span><pm3_oldversion.tgz></span></div></blockquote></div><br></div> <div class="Ih2E3d"><br><br> <br> <br> </div></div></blockquote><span><Entries.tgz></span><span><testrecent.tgz></span></div></blockquote></div><br></div></body></html>