<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "> Dear Diederica,<div><br class="webkit-block-placeholder"></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 class="webkit-block-placeholder"></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><br><div><div>On 10 Mar 2008, at 18:54, Diederica wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">I used an older version of cp2k (2007-04-27) for the pm3 simulations</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">as the molecule fell apart using the more recent version of</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">2008-01-22.</font></p> </blockquote></div><br></div></body></html>