<div dir="ltr">Thank You for your reply Christoph and apology for the late response.<div><br></div><div><font color="#0000ff">>which version of CP2K are you using? There has been a bug fix relatively recently (<a href="https://github.com/cp2k/cp2k/pull/359" target="_blank">https://github.com/cp2k/cp2k/pull/359</a>) for the computation of the >conserved quantity and the primitive estimator in PINT runs. This fix will be in the upcoming new release v7.1.</font><br><div><br></div><div>I am using Cp2k 7.0 development version. Yes, I will give the new version a try and check if the problem is solved.<br></div><div><br></div><div><font color="#0000ff">>How exactly are you restarting your runs? In the plots you attached, it looks like the thermostat would be reinitialized.</font><br></div><div><font color="#0000ff"><br></font></div><div>Yes, I also assume the reinitialization of the thermostat takes few steps to equilibrate hence the sudden jumps (in the plots). I do not observe any sudden jumps when the simulation is run continuously without any restart. Regarding the restart, I have the wavefunction restart to use the default and an external restart file which the code prints at every step. Appending relevant part of my initial mail: </div><div><br></div><div><br></div><div><div><font color="#4c1130">>I have incorporated the following tags for restart:<br></font></div><div><font color="#4c1130">>SCF_GUESS RESTART</font></div><div><font color="#4c1130">>and<br></font></div><div><font color="#4c1130">>&EXT_RESTART<br>> EXTERNAL_FILE ./TPA-1.restart<br>>&END EXT_RESTART</font></div><div><font color="#4c1130"><br></font></div><div><font color="#4c1130">>and "WFN_RESTART_FILE_NAME" is commented out to use the default as path integral simulation generates "2n" (n=number of replicas) number >of different restart wavefunction files.</font></div></div><div><font color="#000000"><br></font></div><div><font color="#000000">Please let me know if you any extra information is needed.</font></div><div><font color="#000000"><br></font></div><div><font color="#000000">Thanks </font></div><div><font color="#000000">Unmesh</font></div><div> </div><div><div><br></div><div><br></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Dec 16, 2019 at 3:11 PM Christoph Schran <<a href="mailto:lostphil...@gmail.com">lostphil...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Unmesh,</div><div><br></div><div>which version of CP2K are you using? There has been a bug fix relatively recently (<a href="https://github.com/cp2k/cp2k/pull/359" target="_blank">https://github.com/cp2k/cp2k/pull/359</a>) for the computation of the conserved quantity and the primitive estimator in PINT runs. This fix will be in the upcoming new release v7.1.</div><div><br></div><div>How exactly are you restarting your runs? In the plots you attached, it looks like the thermostat would be reinitialized.</div><div><br></div><div>Best, Christoph<br></div><div><br></div><br>On Friday, June 7, 2019 at 2:47:02 PM UTC+2, Unmesh Mondal wrote:<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Thomas, <br></div><div><br></div><div>Thank you for your reply. But,<br></div><div><div>EPS_DEFAULT 1.0E-12</div><div>EPS_SCF 1.0E-7</div><div>needs to be tightened to reduce drift in constant of motion which I will certainly incorporate . Additionally, what bothers me is the sudden jump at the <br></div><div>restart point which dies off in 20-30 steps. I am attaching the zoomed in figure highlighting the area of concern. I don't experience the same with classical nuclei AIMD. <br></div><div><br></div><div>Please do correct me if I have misunderstood the suggestion or any concept. <br></div><div><br></div><div>Regards,</div><div>Unmesh<br></div></div></div>
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