<div dir="ltr"><p style="margin:0px"><font face="tahoma, sans-serif">Dear Noam,</font></p><p style="margin:0px"><font face="tahoma, sans-serif">Dear Rolf,</font></p><p style="margin:0px"><font face="tahoma, sans-serif"><br></font></p><p style="margin:0px"><font face="tahoma, sans-serif">thank you for your reply, they helped me to better understand </font><span style="font-family:tahoma,sans-serif">the meaning of R_QM, R_CORE and EXTENDED and the differences with to the paper.</span></p><p style="margin:0px"><font face="tahoma, sans-serif"><br></font></p><p style="margin:0px"><font face="tahoma, sans-serif">Concerning the labels I still have some unclear point. For example, I got for the last step</font></p><p style="margin:0px;font-size:11px;font-family:menlo"><br></p><p style="margin:0px;font-size:11px;font-family:menlo">> QMMM FORCE MIXING final count (not including links): N_QM core_list 2 N_QM core 0 N_QM extended 12 N_QM buffered 66</p><p style="margin:0px;font-size:11px;font-family:menlo"><br></p><p style="margin:0px"><font face="tahoma, sans-serif">but, if I look at my non-zero labels I see</font></p><p style="margin:0px;font-size:11px;font-family:menlo"><br></p><p style="margin:0px;font-size:11px;font-family:menlo"> 6482</p><p style="margin:0px;font-size:11px;font-family:menlo"> i = 50, time = 25.000, E = -108.8420993135</p><p style="margin:0px;font-size:11px;font-family:menlo"> BR 10.0000000000 10.0000000000 10.0000000000</p><p style="margin:0px;font-size:11px;font-family:menlo"> O 10.0000000000 10.0000000000 10.0000000000</p><p style="margin:0px;font-size:11px;font-family:menlo"> O 5.0000000000 5.0000000000 5.0000000000</p><p style="margin:0px;font-size:11px;font-family:menlo"> H 5.0000000000 5.0000000000 5.0000000000</p><p style="margin:0px;font-size:11px;font-family:menlo"> H 5.0000000000 5.0000000000 5.0000000000</p><p style="margin:0px;font-size:11px;font-family:menlo"> O 7.0000000000 7.0000000000 7.0000000000</p><p style="margin:0px;font-size:11px;font-family:menlo"> H 7.0000000000 7.0000000000 7.0000000000</p><p style="margin:0px;font-size:11px;font-family:menlo"> H 7.0000000000 7.0000000000 7.0000000000</p><p style="margin:0px;font-size:11px;font-family:menlo"> O 5.0000000000 5.0000000000 5.0000000000</p><p style="margin:0px;font-size:11px;font-family:menlo"> H 5.0000000000 5.0000000000 5.0000000000</p><p style="margin:0px;font-size:11px;font-family:menlo"> H 5.0000000000 5.0000000000 5.0000000000</p><p style="margin:0px;font-size:11px;font-family:menlo"> O 5.0000000000 5.0000000000 5.0000000000</p><p style="margin:0px;font-size:11px;font-family:menlo"> H 5.0000000000 5.0000000000 5.0000000000</p><p style="margin:0px;font-size:11px;font-family:menlo"> H 5.0000000000 5.0000000000 5.0000000000</p><p style="margin:0px;font-size:11px;font-family:menlo"> O 5.0000000000 5.0000000000 5.0000000000</p><p style="margin:0px;font-size:11px;font-family:menlo"> H 5.0000000000 5.0000000000 5.0000000000</p><p style="margin:0px;font-size:11px;font-family:menlo">
</p><p style="margin:0px;font-size:11px;font-family:menlo"> H 5.0000000000 5.0000000000 5.0000000000</p><div><br></div><div><br></div><div>So, two questions</div><div><br></div><div>a) 10 should be the core list atoms but which is the meaning of labels 7 and 5?</div><div>b) I cannot match the numbers because the labels tells me that I have 17 QM atoms in the extended or extended plus buffer.</div><div>The Output points toward much higher number (66)</div><div><br></div><div>You can find my inputs at the following link</div><div><br></div><div><span style="color:rgb(68,68,68);font-family:roboto,helvetica,arial,sans-serif;font-size:16px;line-height:24px;background-color:rgb(238,238,238)"><a href="http://goo.gl/C15cBY">goo.gl/C15cBY</a></span><br></div><div><span style="color:rgb(68,68,68);font-family:roboto,helvetica,arial,sans-serif;font-size:16px;line-height:24px;background-color:rgb(238,238,238)"><br></span></div><div>Thank you again for your help, it was extremely useful.</div><div><br></div><div>Ivan</div><div><br></div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Feb 3, 2017 at 1:41 PM, Rolf David <span dir="ltr"><<a href="mailto:rolf.d...@gmail.com" target="_blank">rolf.d...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><br><div><br></div><div>For the force-mixing labels, for me it works</div><div>I have 10.0 for list/core, 7.0 for extended and 5.0 for buffered. (for CP2K version 3.0)</div><div><br></div><div>I have a parell question if I may:</div><div><br></div><div>How can we restart a ad-qmmm calculations ?:</div><div><br></div><div>I run a first dynamics, at the last step at the end i got:</div><div><br></div><div>
<p class="m_-7996980707859387491p1">QMMM FORCE MIXING final count (not including links): <span class="m_-7996980707859387491s1">N_QM</span> core_list 11 <span class="m_-7996980707859387491s1">N_QM</span> core 0 <span class="m_-7996980707859387491s1">N_QM</span> extended 42 <span class="m_-7996980707859387491s1">N_QM</span> buffered 111</p><p class="m_-7996980707859387491p1"><br></p><p class="m_-7996980707859387491p1"><br>And restarting it, the very first step :<br><br></p><p class="m_-7996980707859387491p1">
</p><p class="m_-7996980707859387491p1">QMMM FORCE MIXING final count (not including links): <span class="m_-7996980707859387491s1">N_QM</span> core_list 11 <span class="m_-7996980707859387491s1">N_QM</span> core 0 <span class="m_-7996980707859387491s1">N_QM</span> extended 33 <span class="m_-7996980707859387491s1">N_QM</span> buffered 87</p><p class="m_-7996980707859387491p1"><br></p><p class="m_-7996980707859387491p1">+ the WFN: READ RESTART : WARNING : DIFFERENT natom, returning 131 164</p><p class="m_-7996980707859387491p1"><br></p><p class="m_-7996980707859387491p1">So for the minimal QM region, I got only core_list, so it doesen't change and it can read the WFN restart files</p><p class="m_-7996980707859387491p1">But for the extended, since it is buffer in buffer out related, it varies.</p><p class="m_-7996980707859387491p1"><br></p><p class="m_-7996980707859387491p1">Is there a way to let CP2K now which atoms where in the extended/buffered ? (Except putting the min/max the same for R_*** distances)</p><p class="m_-7996980707859387491p1"><br>For info, these test were run on the 2.x (rev 16205) and i used: </p>
<p class="m_-7996980707859387491p1"><br></p><p class="m_-7996980707859387491p1"><span class="m_-7996980707859387491s1">R_CORE</span> [angstrom] <span class="m_-7996980707859387491s2">0.0</span> <span class="m_-7996980707859387491s2">0.0</span></p>
<p class="m_-7996980707859387491p1"><span class="m_-7996980707859387491s1">R_QM</span> [angstrom] <span class="m_-7996980707859387491s2">2.5</span> <span class="m_-7996980707859387491s2">3.0</span></p>
<p class="m_-7996980707859387491p1"><span class="m_-7996980707859387491s1">R_BUF</span> [angstrom] <span class="m_-7996980707859387491s2">2.5</span> <span class="m_-7996980707859387491s2">3.0</span></p><p class="m_-7996980707859387491p1"><span class="m_-7996980707859387491s2"><br></span></p><p class="m_-7996980707859387491p1"><span class="m_-7996980707859387491s2"><br></span></p><p class="m_-7996980707859387491p1"><br></p><p class="m_-7996980707859387491p1"><br></p><p class="m_-7996980707859387491p1">A part for the restart issues, which can be penalising when using national/eu clusters where there is a wall time, it runs smoothly</p><p class="m_-7996980707859387491p1"><br></p><p class="m_-7996980707859387491p1">Thanks<br></p><p class="m_-7996980707859387491p1"><br></p>
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