Hi, Lenard.<div>Have you resolved the problem of changing temperature in cp2k?</div><div>I also can't get expected results by using TEMPERATURE_ANNEALING.<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年4月8日星期四 UTC+9 22:03:57<lenardc...@gmail.com> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">I might be wrong, but for the NVE ensemble, T(n)=s^n * T(n=0) can be derived directly from |v|(n)=q^n * |v|(n=0) if we write:</div><div>T(n) = (Σ[k=0→K] |v_k(n)|^2)/(3k(K-m)) = (Σ[k=0→K] |q^n v_k(0)|^2)/(3k(K-m)) = q^n T(0)<br></div><div><br></div><div>So I should then be able to use T(n)=s^n * T(n=0) to find the value of s. But when I tried this earlier, I got much different results. That's why I just wanted to make sure my understanding of n in T(n) is correct.</div><div><br>In another case I am using a 20 fs time step and 1000 steps, equating to 20 ps. Is n still an element of [0,1000]? </div></div></div></div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Apr 8, 2021 at 2:37 PM Lenard Carroll <<a href data-email-masked rel="nofollow">lenardc...@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">And this n, is this per MD step? For example, if I run the simulation for 20 ps with a time step of 2 fs [10000 steps], is n then an element of [0,10000]?</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Apr 8, 2021 at 1:09 PM Julian Heske <<a href data-email-masked rel="nofollow">jjh...@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>Dear Lenard,</div><div><br></div><div>your equation is true for the keyword TEMPERATURE_ANNEALING, which modifies the target temperature of the thermostat each step and I would suggest you to use this. The more general form is than</div><div><br></div><div>T(n)=s^n * T(n=0).</div><div><br></div><div>However, the ANNEALING parameter is for the velocities, so my guess is (I never used it, please s.o. correct me if I'm wrong):</div><div><br></div><div>|v|(n)= q * |v|(n-1)<br></div><div><br></div><div>and</div><div><br></div><div>|v|(n)=q^n * |v|(n=0).</div><div><br></div><div>Using the relation T(n) ~ |v|(n)^2 ( <a href="https://en.wikipedia.org/wiki/Thermal_velocity" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://en.wikipedia.org/wiki/Thermal_velocity&source=gmail&ust=1671101102122000&usg=AOvVaw06g6IJdWLhvXnmGMQlLZqn">https://en.wikipedia.org/wiki/Thermal_velocity</a> ), you can also calculate the impact of the scaling parameter q on the temperature if you want to use this one.</div><div><br></div><div><br></div><div><br></div><div>Best,</div><div>Julian<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">ASSIDUO Network schrieb am Dienstag, 6. April 2021 um 08:43:25 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi there everyone. Does anyone perhaps know the equation that is used for annealing (<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/MD.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/MD.html&source=gmail&ust=1671101102122000&usg=AOvVaw0FaKzSJfno3_f2UeSqDAiC">https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/MD.html</a>). Here I know a scaling factor is multiplied to the initial temperature, but I don't know if it takes on the form of:<br>T(n) = sT(n-1) or some other complicated equation.<br><br>Could anyone let me know as I want to do the annealing properly.<br><br>Much appreciated,<br>Lenard</blockquote></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/57bd6cf9-75b3-41f4-88c7-2e3ef357606fn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/57bd6cf9-75b3-41f4-88c7-2e3ef357606fn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1671101102122000&usg=AOvVaw1g5fhHwssXSXouGv3_bl5W">https://groups.google.com/d/msgid/cp2k/57bd6cf9-75b3-41f4-88c7-2e3ef357606fn%40googlegroups.com</a>.<br> </blockquote></div> </blockquote></div> </blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/fc4eb94a-5f8b-41da-93ca-65a114947af4n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/fc4eb94a-5f8b-41da-93ca-65a114947af4n%40googlegroups.com</a>.<br />