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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi Benedikt<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">I guess that an increasing number of SCF iteration steps (until SCF convergence is reached) per MD step causes the increase in time per step. Your cell is quite small
and the MULTIPLE_UNIT_CELL keyword in the &CELL section has not its matching counterpart in the &TOPOLOGY section, and the CUTOFF and REL_CUTOFF values are most likely too small with 280 and 20 respectively. Without a full input and output file, it is difficult
to give further hints.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<b><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black">From:
</span></b><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Benedikt Schier <benedikt.schier@gmail.com><br>
<b>Date: </b>Thursday, 30 November 2023 at 17:36<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:19608] Time of Diagonalization/OT steps increases with simulation time<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Dear cp2k community,
<br>
<br>
I am performing AIMD simulations and I observed the behaviour that the time per diagonalization step and (for a different simulation setup) the time per OT step is increasing with the simulation time. I attached two plots to show this.
<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Is this an expected behaviour or could it be related to wrong simulation settings or the lack of storage space? <o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I also attached one example input file but this behaviour occured with several settings and input files (which where somewhat similar to the attached one).<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><br>
With kind regards, <br>
<br>
Benedikt Schier <o:p></o:p></span></p>
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