<br>Hi Matthias,<div>Thank you.</div><div>I have tried</div><div><br></div><div><div>&GLOBAL</div><div> PROJECT MONITOR</div><div> PRINT_LEVEL SILENT</div><div> RUN_TYPE MD</div><div>&END GLOBAL</div></div><div><div><br></div><div>&MOTION</div><div> &MD</div></div><div><div><div> &PRINT</div><div> &PROGRAM_RUN_INFO LOW</div><div> &END PROGRAM_RUN_INFO</div><div> &END PRINT</div><div> &END MD</div></div></div><div><br></div><div>I have tried both &PROGRAM_RUN_INFO LOW and &PROGRAM_RUN_INFO MEDIUM. However, it seems that none of them will print out the MD information.</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, 4 March 2021 at 06:08:04 UTC Matthias Krack 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 lang="DE" link="blue" vlink="purple" style="word-wrap:break-word"> <div> <p class="MsoNormal"><span lang="EN-GB">Hi<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-GB">You may try PRINT_LEVEL silent and request explicitly the MD output using this print key section:<u></u><u></u></span></p> <p class="MsoNormal"><span><a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/MOTION/MD/PRINT/PROGRAM_RUN_INFO.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/MOTION/MD/PRINT/PROGRAM_RUN_INFO.html&source=gmail&ust=1614968714754000&usg=AFQjCNFHuKO0H14hAS5mUZh6d9UgxTJqEw"><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> <span lang="EN-GB"><u></u><u></u></span></span></p> <p class="MsoNormal"><span lang="EN-GB">with the SECTION_PARAMETER “on”.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-GB">Matthias<u></u><u></u></span></p></div></div><div lang="DE" link="blue" vlink="purple" style="word-wrap:break-word"><div> <p class="MsoNormal"><span lang="EN-GB"><u></u> <u></u></span></p> <div style="border:none;border-top:solid #e1e1e1 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-left:35.4pt"><b>Von:</b> <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> <b>Im Auftrag von </b>Amami Haruka<br> <b>Gesendet:</b> Donnerstag, 4. März 2021 00:13<br> <b>An:</b> cp2k <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>><br> <b>Betreff:</b> [CP2K:14872] PRINT_LEVEL MD<span style="font-family:"MS Gothic"">？</span><u></u><u></u></p> </div> <p class="MsoNormal" style="margin-left:35.4pt"><u></u> <u></u></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.<u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:35.4pt"><u></u> <u></u></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| ***************************************************************************<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| Step number 50<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| Time [fs] 25.000000<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| Conserved quantity [hartree] -0.200717579903E+03<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| ---------------------------------------------------------------------------<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| Instantaneous Averages<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| CPU time per MD step [s] 26.071062 25.583255<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| Energy drift per atom [K] 0.708948395351E+00 0.893854733507E+00<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| Potential energy [hartree] -0.295854835605E+03 -0.294723655781E+03<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| Total kinetic energy [hartree] 0.954706857363E+02 0.942191388432E+02<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| QM kinetic energy [hartree] 0.576667589415E-01 0.449333980687E-01<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| Total temperature [K] 305.856677 301.847133<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| QM temperature [K] 527.817406 411.270375<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| Pressure [bar] 9.964303380594E+03 7.112549739863E+02<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| Barostat temperature [K] 6.887692856449E+02 1.097801450115E+03<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| Cell volume [bohr^3] 4.331830353831E+06 4.330099618648E+06<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| Cell volume [ang^3] 6.419110227116E+05 6.416545542212E+05<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| ---------------------------------------------------------------------------<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| Cell lengths [bohr] 1.45143734E+02 1.49953173E+02 1.99029524E+02<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| Cell lengths [ang] 7.68067562E+01 7.93518016E+01 1.05321888E+02<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| Average cell lengths [bohr] 1.45112534E+02 1.49939773E+02 1.99010556E+02<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| Average cell lengths [ang] 7.67902457E+01 7.93447103E+01 1.05311850E+02<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| Cell angles [deg] 9.00062731E+01 9.00018339E+01 9.00144910E+01<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| Average cell angles [deg] 9.00030741E+01 9.00012553E+01 9.00073036E+01<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> MD| ***************************************************************************<u></u><u></u></p> </div> </div> </div></div><div lang="DE" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:35.4pt">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/3bc8805e-222a-45cd-ac8a-48f752ecc1c0n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://groups.google.com/d/msgid/cp2k/3bc8805e-222a-45cd-ac8a-48f752ecc1c0n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1614968714755000&usg=AFQjCNEneHPR8SkCwZgBHkDGWQANFOsoig"> https://groups.google.com/d/msgid/cp2k/3bc8805e-222a-45cd-ac8a-48f752ecc1c0n%40googlegroups.com</a>.<u></u><u></u></p> </div> </div> </blockquote></div>