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<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US">Hi Branislav<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">You are setting ANGVEL_TOL and COMVEL_TOL explicitly to zero and you &CENTER_COORDINATES in each MD step. All these options impact the energy conservation. Try to remove/comment all
these options for an unbiased NVT MD run.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of Бранислав Миловановић <dr.branislavm@gmail.com><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Wednesday, 15 June 2022 at 20:19<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:17176] DFT(M062X)-MD energy conservation problem<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Dear cp2k users/developers,<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I want to perform NVT dynamics of the compound from the picture in the attachment.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">However, when I try to run M062X DFT-MD calculation under present setup (input files in the attachment) I get a constant shift of the Cons Qty during my run for NVT runs (graph from my last attempt is in the attachment
- last 2ps).<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I've tested the DFT (M062X) part of the input file with the different geometry optimization protocols to match Gaussian09 results. I found excelent aggrement between the geometries so I think that M062X setup
should not be a problem.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Could CSVR thermostat be a problem? Or something else in the MD section?<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Also, I used this kind of input file earlier and encountered no problems.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Now I'm using cp2k 9.1 version.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Can anybody help me with this?<br>
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Best,<br>
Branislav<o:p></o:p></p>
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