Dear Marcella,<div><br /></div><div>Say you want to use a MASSIVE thermostat for quick early equilibration but you have frozen some atoms inside your system. Would it be possible/feasible to circumvent the incompatibility between MASSIVE thermostats and constraints by making use of <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/MD/THERMOSTAT/DEFINE_REGION.html">DEFINE_REGION</a> to only select the atoms which are not constrained? Or would this also be impossible or unwanted?</div><div><br /></div><div>Kind regards,</div><div>Léon<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday 27 August 2021 at 08:56:05 UTC+2 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;"><br>Dear Dongfei<div>To solve the problem just avoid using massive thermostats</div><div>by changing <a href="https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION/MD/THERMOSTAT.html#list_REGION" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION/MD/THERMOSTAT.html%23list_REGION&source=gmail&ust=1706695317200000&usg=AOvVaw3yVEcKwjj4QU_p6Ek0j42N">REGION</a> in <a href="https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT.html&source=gmail&ust=1706695317201000&usg=AOvVaw1tX7pjHUL1UAP8STIINb6L">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION.html&source=gmail&ust=1706695317201000&usg=AOvVaw1kZBv6YlHKU0SXtBVvbXp5">MOTION</a> / <a href="https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION/MD.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION/MD.html&source=gmail&ust=1706695317201000&usg=AOvVaw3_jyatC_l87iC3J9bngRKX">MD</a> / <a href="https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION/MD/THERMOSTAT.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION/MD/THERMOSTAT.html&source=gmail&ust=1706695317201000&usg=AOvVaw3Qj4qzLScK5JeVx-ueq-Ch">THERMOSTAT</a></div><div>Regards</div><div>Marcella</div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, August 27, 2021 at 3:32:41 AM UTC+2 <a href data-email-masked rel="nofollow">liud...@gmail.com</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">Dear cp2k users and experts,<div>Recently, I performed AIMD using CP2K. The simulation system is CNT(carbon nanotube) and water. Specifically, there are 168 C atoms and 400 water molecules, for a total of 1368 atoms. The ensemble is NVT (T=300 K) using GLE thermostat. In the simulation, I want to fix the CNT, that is to say all the C atoms. However, maybe due to the big system, an error occured in the simulation: <b>Massive thermostats with constraints are impossible! </b></div><div>I don't know how to fix this. I have attached the related files. Can anyone offer suggestions?</div><div><b><br></b></div><div>Thanks in advance</div><div>Dongfei</div><div><div><img alt="output-error.png" width="534px" height="276px" src="https://groups.google.com/group/cp2k/attach/4549fed4f1774/output-error.png?part=0.1&view=1"><br></div></div></blockquote></div></blockquote></div>

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