<div dir="ltr">Marcellar, thank you for your explanations.<div>You point to a new question: I confirmed that my MTD was running smoothly and I can view the reaction was "taking place" along the CVs. </div><div>Then the question would be: why I had zero for columns 4-9 in the first step? I am wondering that maybe columns 4-9 are controlled by the PRINT section and the default settings for them was "OFF"? However, i didn't find any key words related to them in the manual.</div><div><br></div><div>Guanna</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Oct 28, 2015 at 5:17 PM, Marcella Iannuzzi <span dir="ltr"><<a href="mailto:marci...@gmail.com" target="_blank">marci...@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"><div><br></div><div><br></div>Hi <div><br></div><div>If MTD is running, the columns from 4 to 9 should not be zero.</div><div>Since you use two CVs, the columns in the *COLVAR* file are</div><div>Time CV1 CV2 MTD_Force on CV1 MTD_F on CV2 WallPot_F on CV1 WallPot_F on CV2 MTDPot WallPot</div><div><br></div><div>where the forces and the potentials are intended at the actual position in the phase space where the trajectory is at that specific time,</div><div>hence, considering the number of MTD hills already spawned.</div><div><br></div><div>Regards</div><div>Marcella</div><div><br><br>On Wednesday, October 28, 2015 at 3:45:47 PM UTC+1, Guanna Li wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi,<div><br></div><div>I am a new user of CP2K doing metadynamic simulation. </div><div><br></div><div>Step1: submit a meta job with two defined CVs and it finished after 100000 steps</div><div>Step2: continue my meta job by using the output file of XXX.restart </div><div><br></div><div>Then I found the data of COLVAR.metadynlog of step2 was different from the step 1. Can anybody tell me what the meaning of columns 4-9 in the COLVAR.metadynlog? </div><div><br></div><div>COLVAR.metadynlog Step1:<br></div><div> Time CV1 CV2 </div><div> 0.00000000 0.48665 0.01772 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</div><div> 0.50000000 0.50674 0.01802 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</div><div> 1.00000000 0.52609 0.01830 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 </div><div><br></div><div>Question 1: what are the 4-9 columns?<br></div><div><br></div><div>COLVAR.metadynlog Step2:<br></div><div> Time </div><div><div> 5000.00000000 0.00294 0.02489 -0.03561 -0.28327 1.41194 0.00000 0.02782 0.00498</div><div> 5000.50000000 0.00308 0.02640 -0.03240 -0.23322 1.38499 0.00000 0.02850 0.00480</div><div> 5001.00000000 0.00321 0.02791 -0.02962 -0.18213 1.35876 0.00000 0.02911 0.00462</div></div><div><br></div><div> Question 2: what are the 2-9 columns? I assumed that the 2nd and 3rd columns would be CV1 and CV2, and from the 4th column they should also be zero as the output of step1. But apparently they are not. </div><div> <br></div><div><br></div><div><br></div><div><br></div><div><br></div></div></blockquote></div></div><span class="HOEnZb"><font color="#888888">
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</font></span></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr">Guanna from gmail</div></div>
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