<div dir="ltr">Dear Matthias,<div><br></div><div>Yes, that was exactly the problem.</div><div>Thanks a lot for your help :)</div><div><br></div><div>Regards,</div><div>Torstein</div><div><br><br>onsdag 3. april 2019 19.49.50 UTC+2 skrev Matthias Krack følgende:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">
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<p class="MsoNormal"><span>Hi Torstein</span></p>
<p class="MsoNormal"><span> </span></p>
<p class="MsoNormal"><span lang="EN-GB">Did you select the thermostat TYPE CSVR? I do not see such a line in your input file. The default TYPE is NOSE and thus your settings in the &CSVR section are possibly not considered,
but the default settings of the &NOSE section, e.g. TIMECON 1000.</span></p>
<p class="MsoNormal"><span lang="EN-GB"> </span></p>
<p class="MsoNormal"><span lang="EN-GB">HTH</span></p>
<p class="MsoNormal"><span lang="EN-GB"> </span></p>
<p class="MsoNormal"><span lang="EN-GB">Matthias</span></p>
<p class="MsoNormal"><span lang="EN-GB"> </span></p>
<p class="MsoNormal"><b>Von:</b> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="yb8OnE7oAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="yb8OnE7oAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> <b>
Im Auftrag von </b>Torstein Fjermestad<br>
<b>Gesendet:</b> Mittwoch, 3. April 2019 18:56<br>
<b>An:</b> cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="yb8OnE7oAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>><br>
<b>Betreff:</b> [CP2K:11528] The temperature of an NVT simulation is decreasing from 673 K to approximately 350 K</p>
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<p class="MsoNormal">Dear cp2k users,</p>
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<p class="MsoNormal">I have done a NVT simulation with the temperature set to 673 K</p>
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<p class="MsoNormal">The idea was to keep the temperature around this value by the use of the CSVR thermostat.</p>
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<p class="MsoNormal">However, the temperature quickly decreases to around 350 K as shown in the attached figure.</p>
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<p class="MsoNormal"> </p>
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<p class="MsoNormal">The MD section of the input file is as follows:</p>
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<p class="MsoNormal"> &MD</p>
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<p class="MsoNormal"> ENSEMBLE NVT</p>
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<p class="MsoNormal"> TEMPERATURE [K] 673</p>
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<p class="MsoNormal"> TIMESTEP [fs] 0.30</p>
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<p class="MsoNormal"> &THERMOSTAT</p>
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<p class="MsoNormal"> &CSVR</p>
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<p class="MsoNormal"> TIMECON [fs] 10</p>
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<p class="MsoNormal"> &END CSVR</p>
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<p class="MsoNormal"> &END THERMOSTAT</p>
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<p class="MsoNormal"> STEPS 100000</p>
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<p class="MsoNormal"> &PRINT</p>
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<p class="MsoNormal"> &PROGRAM_RUN_INFO</p>
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<p class="MsoNormal"> &EACH</p>
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<p class="MsoNormal"> MD 20</p>
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<p class="MsoNormal"> &END EACH</p>
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<p class="MsoNormal"> &END PROGRAM_RUN_INFO</p>
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<p class="MsoNormal"> &END PRINT</p>
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<p class="MsoNormal"> &END MD</p>
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<p class="MsoNormal"> </p>
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<p class="MsoNormal">Why is the temperature decreasing?</p>
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<p class="MsoNormal">Shouldn't the thermostat be able to bring the temperature up again to the initial value?</p>
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<p class="MsoNormal">Is there something I do incorrectly in the set-up of this simulation?</p>
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<p class="MsoNormal"> </p>
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<p class="MsoNormal">Thanks a lot for your help. </p>
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<p class="MsoNormal"> </p>
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<p class="MsoNormal">Regards,</p>
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<p class="MsoNormal">Torstein</p>
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<p class="MsoNormal"> </p>
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<p class="MsoNormal"> </p>
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<p class="MsoNormal"> </p>
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