<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">There's still one more possibility:<DIV><BR class="khtml-block-placeholder"></DIV><DIV>Good idea, it's already implemented.. ;-)</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>There's the possibility to get instead of an executable an object file of cp2k that can be called</DIV><DIV>from another program (in c, python whatever)..</DIV><DIV>Fawzi worked a lot on that and it is the core of the fortran77 interface..</DIV><DIV>I guess he (Fawzi) will reply for sure on this topic..</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>Cheers</DIV><DIV>Teo</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>p.s.: Just one consideration.. as long as you work with system of small dimensions the IO overhead is not a problem..</DIV><DIV>But that is not true if you go to several tens of thousands of atoms (using the classical module) where the time to setup the </DIV><DIV>calculation is larger than the time to compute 1 energy/force.. Just consider that..</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV> <BR><DIV><DIV>On 4 May 2007, at 18:19, Toon 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">What do you think of this idea? To make things easier, you are invited</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">to reply, quoting one of the following lines, followed by your</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">comments:</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px; font: 12.0px Helvetica; min-height: 14.0px"><BR></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">* Good idea, I'll implemented this right now.</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">* Good idea, but do it yourselves. We would be happy to include your</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">contributions in the main code once it works.</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">* Good idea, but do it yourselves and it might take a very long time</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">before this will be a part of cp2k.</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">* Bad idea. :-(</FONT></P> </BLOCKQUOTE></DIV><BR></DIV></BODY></HTML>