Hello ?<div><br /></div><div>To combine all mid output in single files please add the following print section to the mid section </div><div><span style="box-sizing: border-box; line-height: 1.4; font-family: SFMono-Regular, Menlo, Monaco, Consolas, "Liberation Mono", "Courier New", Courier, monospace; font-size: 12px; white-space: pre; margin: 0px; padding: 12px; display: block; overflow: auto; caret-color: rgb(64, 64, 64); color: rgb(64, 64, 64); background-color: rgb(248, 248, 248);"> <span style="box-sizing: border-box; color: rgb(102, 102, 102);">&</span><span style="box-sizing: border-box;">PRINT</span>
<span style="box-sizing: border-box; color: rgb(102, 102, 102);">&</span><span style="box-sizing: border-box;">COLVAR</span>
<span style="box-sizing: border-box;">COMMON_ITERATION_LEVELS</span> <span style="box-sizing: border-box; color: rgb(102, 102, 102);">3</span>
<span style="box-sizing: border-box; color: rgb(102, 102, 102);">&</span><span style="box-sizing: border-box;">EACH</span>
<span style="box-sizing: border-box;">MD</span> <span style="box-sizing: border-box; color: rgb(102, 102, 102);">1</span>
<span style="box-sizing: border-box; color: rgb(102, 102, 102);">&</span><span style="box-sizing: border-box;">END</span> <span style="box-sizing: border-box;">EACH</span>
<span style="box-sizing: border-box; color: rgb(102, 102, 102);">&</span><span style="box-sizing: border-box;">END</span> <span style="box-sizing: border-box;">COLVAR</span>
<span style="box-sizing: border-box; color: rgb(102, 102, 102);">&</span><span style="box-sizing: border-box;">HILLS</span>
<span style="box-sizing: border-box;">COMMON_ITERATION_LEVELS</span> <span style="box-sizing: border-box; color: rgb(102, 102, 102);">3</span>
<span style="box-sizing: border-box; color: rgb(102, 102, 102);">&</span><span style="box-sizing: border-box;">EACH</span>
<span style="box-sizing: border-box;">MD</span> <span style="box-sizing: border-box; color: rgb(102, 102, 102);">1</span>
<span style="box-sizing: border-box; color: rgb(102, 102, 102);">&</span><span style="box-sizing: border-box;">END</span> <span style="box-sizing: border-box;">EACH</span>
<span style="box-sizing: border-box; color: rgb(102, 102, 102);">&</span><span style="box-sizing: border-box;">END</span> <span style="box-sizing: border-box;">HILLS</span>
<span style="box-sizing: border-box; color: rgb(102, 102, 102);">&</span><span style="box-sizing: border-box;">END</span> <span style="box-sizing: border-box;">PRINT</span></span><span style="box-sizing: border-box; line-height: 1.4; font-family: SFMono-Regular, Menlo, Monaco, Consolas, "Liberation Mono", "Courier New", Courier, monospace; font-size: 12px; white-space: pre; margin: 0px; padding: 12px; display: block; overflow: auto; caret-color: rgb(64, 64, 64); color: rgb(64, 64, 64); background-color: rgb(248, 248, 248);"><span style="box-sizing: border-box;"><br /></span></span><br /></div><div>Further explanation of the input and output can be found ot</div><div>https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1<br /></div><div>and</div><div>https://manual.cp2k.org/trunk/methods/sampling/metadynamics.html<br /></div><div><br /></div><div>Regards</div><div>Marcella</div><div><br /></div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, August 31, 2025 at 11:54:32 AM UTC+2 kaustubh...@gmail.com 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;"><div dir="ltr">Hello, I am trying to break the methane molecule in the Mo2C+KCl molten system.<div>I have assigned two collective variables one C-H coordination number and other H-Surface atom coordination number. The metadynamics simulation is running but I am not able to interpret it. I am attaching the input and output metadynlog log please explain the output values and corresponding zeros. And for each step a new file is generated and I need one file like energies which store all step information.</div></div>
</blockquote></div>
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