<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>I'm forwarding this message to the list, I do not reply to single instances in private mode, because at least the time I spent to write this message will be useful not only to you but possibly to other people.</div><div><br></div><div>Let's go back and see your output:</div><div><br><blockquote type="cite"><div class="gmail_quote"><div> I sent the output on your email (there's no option to attach files in google groups)<br>
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** ######## ### ## ## ######## Nudged Elastic Band Method **<br> ** ## ## ## ## ### ## ## ## String Method **<br> ** ## ## ## ## #### ## ## ## **<br>
** ######## ## ## ## ## ## ## ## Number of Images : 5 **<br></div></div></blockquote><div><br></div><div>That's correct.. you specified 5 images in your input and this is what you get in your output.</div><br><blockquote type="cite"><div class="gmail_quote"><div> ** ## ## ######### ## #### ## ## Number of Replicas: 30 **<br></div></div></blockquote><div><br></div><div>This depends on the number of your processors: the number of replicas is (tot numb procs) / (number of procs/rep) .</div><div><br></div><br><blockquote type="cite"><div class="gmail_quote"><div> ** ## ## ## ## ## ### ## ## Number of Procs/Rep: 4 **<br></div></div></blockquote><div><br></div>This should be self-explicative...</div><div><br><blockquote type="cite"><div class="gmail_quote"><div>
** ######## ## ## ## ## ######## **<br> ** T. Laino 2009-2010 **<br> *******************************************************************************<br>
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<div class="im"><br>
> (the number of processors used in calculation was 120).<br>
> And the second question is how to set coordinates of images correctly?<br>
> I mean if I have 5 images with xyz files 1.xyz, 2.xyz, 3.xyz, 4.xyz,<br>
> 5.xyz: where the first and the last xyz correspond to optimized<br>
> initial and final configurations, consequently, and 2,3,4 correspond<br>
> to some intermidiate configurations, what should I write in &coord<br>
> section and in &replica?<br>
</div>please refer to the regtest: you can find this information in them..<br></blockquote><div>I looked at this example and that's not clear what to write in coord section and replica section. In this input in coord section I wrote the initial configuration (the file start.xyz), and in replica section I wrote coordinates of all configurations (initial, final and intermediate). Am I right?<br></div></div></blockquote>yes.</div><div><br></div><div>p.s.: output files can be attached to the google list, exactly as attachments, sending an email to cp2k .AT. <a href="http://googlegroups.com">googlegroups.com</a> and putting an attachment.</div><div><br><blockquote type="cite"><div class="gmail_quote"><div>
</div></div><br>Best regards,<br>Nikita<br>
<span><cp2k.popt.out-47248></span></blockquote></div><br></body></html>