Hi Marcella,<div><br></div><div>Thanks a lot for your advice! I have been trying to follow it but still facing some issues.</div><div>1. The simulation has run for 500 fs and seems to be settling around 150K rather than 300K (plot attached). I dont see how that may increase later.</div><div>2. For some reason it is taking us a lot of time to run even 500fs of calculations. It has taken a week to run just 500fs. </div><div>I am using 6 nodes, with 32 cores on each using mpirun. The jobs script is attached as well. Is this the speed one should expect or is there a faster way to proceed?</div><div>We have 192 atoms in the system, so we have tried to optimize for that as well. </div><div><br></div><div>It would be extremely helpful if you could help us with the above. </div><div><br></div><div>Thanks a lot,</div><div>Vinayak<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, November 14, 2022 at 4:38:09 AM UTC-5 Marcella Iannuzzi wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Vinayak<div><br></div><div>Starting from an optimised geometry it is expected that the just initialised finite temperature decreases. </div><div>Even by setting a thermostat (NVT), it takes quite some time (some ps) before the thermostat succeeds in equilibrating the system to the desired temperature. </div><div><br></div><div>Regards</div><div>Marcella</div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, November 11, 2022 at 6:10:44 PM UTC+1 <a href data-email-masked rel="nofollow">vina...@seas.upenn.edu</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi All,<div><br></div><div>Thanks for creating this wonderful forum for cp2k. </div><div>I am new to AIMD simulations but have been doing MD and DFT separately for some time. Currently I am trying to do a polaron evolution study in a pervoskite at a finite temperature. The 0K results are great and as expected but with MD at 300K and Nose thermostat I see a large temperature drift in the first few fs. I have performed geometrical optimisation on the supercell. Please find all the files which I use attached. You can also find the .ener file where you can see the quick drift. </div><div><br></div><div>Any help would be extremely appreciated.</div><div><br></div><div>Thanks,</div><div>Vinayak</div></blockquote></div></blockquote></div>
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