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<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">You may try PRINT_LEVEL silent and request explicitly the MD output using this print key section:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/MOTION/MD/PRINT/PROGRAM_RUN_INFO.html"><span lang="EN-GB">https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/MOTION/MD/PRINT/PROGRAM_RUN_INFO.html</span></a></span><span style="mso-fareast-language:EN-US">
<span lang="EN-GB"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">with the SECTION_PARAMETER “on”.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><b>Von:</b> cp...@googlegroups.com <...@googlegroups.com>
<b>Im Auftrag von </b>Amami Haruka<br>
<b>Gesendet:</b> Donnerstag, 4. März 2021 00:13<br>
<b>An:</b> cp2k <...@googlegroups.com><br>
<b>Betreff:</b> [CP2K:14872] PRINT_LEVEL MD<span style="font-family:"MS Gothic"">？</span><o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p>
<p class="MsoNormal" style="margin-left:35.4pt">I'm interested in doing some QM/MM calculations. However, the PRINT_LEVEL LOW still prints a lot more that I'm actually interested in. The PRINT_LEVEL Slient is too slient. I think it might be helpful to have
a PRINT_LEVEL MD, where only this part is printed for each step.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| ***************************************************************************<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| Step number 50<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| Time [fs] 25.000000<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| Conserved quantity [hartree] -0.200717579903E+03<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| ---------------------------------------------------------------------------<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| Instantaneous Averages<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| CPU time per MD step [s] 26.071062 25.583255<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| Energy drift per atom [K] 0.708948395351E+00 0.893854733507E+00<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| Potential energy [hartree] -0.295854835605E+03 -0.294723655781E+03<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| Total kinetic energy [hartree] 0.954706857363E+02 0.942191388432E+02<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| QM kinetic energy [hartree] 0.576667589415E-01 0.449333980687E-01<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| Total temperature [K] 305.856677 301.847133<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| QM temperature [K] 527.817406 411.270375<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| Pressure [bar] 9.964303380594E+03 7.112549739863E+02<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| Barostat temperature [K] 6.887692856449E+02 1.097801450115E+03<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| Cell volume [bohr^3] 4.331830353831E+06 4.330099618648E+06<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| Cell volume [ang^3] 6.419110227116E+05 6.416545542212E+05<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| ---------------------------------------------------------------------------<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| Cell lengths [bohr] 1.45143734E+02 1.49953173E+02 1.99029524E+02<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| Cell lengths [ang] 7.68067562E+01 7.93518016E+01 1.05321888E+02<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| Average cell lengths [bohr] 1.45112534E+02 1.49939773E+02 1.99010556E+02<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| Average cell lengths [ang] 7.67902457E+01 7.93447103E+01 1.05311850E+02<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| Cell angles [deg] 9.00062731E+01 9.00018339E+01 9.00144910E+01<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| Average cell angles [deg] 9.00030741E+01 9.00012553E+01 9.00073036E+01<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"> MD| ***************************************************************************<o:p></o:p></p>
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