<html><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Lenard, <div class=""><br class=""></div><div class="">alternatively you may try using TEMEPRATURE_ANNEALING with values slightly larger than 1. </div><div class="">However, this corresponds to an exponential not linear increase in temperature. </div><div class=""><br class=""></div><div class="">Cheers, </div><div class="">Thomas </div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">Am 29.03.2021 um 18:45 schrieb Lenard Carroll <<a href="mailto:lenardc...@gmail.com" class="">lenardc...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">But adding the kinetic energy all at once would result in the system acting non-physically. I know this as I've done classical MD simulations for years. I like the approach of multiple NVT simulations, gradually increasing the temperature. I think I will also be using the previous temperature's final trajectory/velocities for the new temperature NVT simulation.<br class=""><br class="">Thanks</div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Mar 29, 2021 at 4:20 PM Marcella Iannuzzi <<a href="mailto:marci...@gmail.com" class="">marci...@gmail.com</a>> wrote:<br class=""></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Lenard, <div class=""><br class=""></div><div class="">Heating the system by constantly rescaling the velocity generates a dynamics that does not correspond to any meaningful thermodynamic ensemble.</div><div class="">For sure, to set up a thermostat while forcing the temperature to change is not a good idea.</div><div class="">If you want to use the ANNEALING in cp2k just set NVE, obviously the energy is not going to be conserved.</div><div class="">Activating the annealing, at each step the actual temperature is multiplied by the scaling factor and the velocities are rescaled accordingly.</div><div class=""><br class=""></div><div class="">Probably a better way to bring the system from a lower to a higher temperature would be to run a set of NVT simulations at increasing temperature, say 150K, 300K, ...800K</div><div class="">Each simulation should be several ps long, such that the system has the time to sort of equilibrate at each temperature before ramping up.</div><div class=""><br class=""></div><div class="">best</div><div class="">Marcella</div><br class=""><br class=""><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, March 29, 2021 at 4:19:17 PM UTC+2 <a href="mailto:jos...@gmail.com" target="_blank" class="">jos...@gmail.com</a> wrote:<br class=""></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="auto" class="">There is no way to do 800K over 2 ps.</div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Mar 29, 2021, 15:03 ASSIDUO Network <<a rel="nofollow" class="">len...@gmail.com</a>> wrote:<br class=""></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Good day, I trust you are doing well.<div class=""><br class=""></div><div class="">I'm in the process of getting my hands dirty with AIMD using CP2K. I am familiar with MD simulations from AMBER, but not quite yet CP2K.<br class=""><br class="">I would like set up a gentle heating in my AIMD simulation, gently heating the box up from 0 K to 800 K. I have read on this group that annealing should be used for this, but my issues here are the following:<br class="">- The heating phase has the volume and number of molecules constant, but allows the energy, the temperature and the pressure to change. None of the ensembles seem to fit this. So, I decided to go with NVT since that is what I have used with the heating simulation with AMBER (many tutorials available on it), but there you could specify the initial and reference temperature.</div><div class="">- How do I properly use annealing to heat the temperature up from 0 K to 800 K over 2 ps? Annealing just scales the velocities of the particles, so I'm not sure how to best choose this scaling factor.</div><div class="">- How do I print the temperature throughout the AIMD run?</div><div class=""><br class=""></div><div class="">I have included my input file. I would appreciate if you could go through the &MOTION section and tell me if it all makes sense.<br class=""><br class="">Kind regards,<br class="">Lenard</div><div class=""><br class="webkit-block-placeholder"></div>
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