<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="EN-US" link="blue" vlink="purple"> <div class="WordSection1"> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Run type energy_force is just a single point calculation which includes also the calculation of the forces by contrast to the run type energy. You can select any PRINT_LEVEL and activate print keys in the FORCE_EVAL section as you wish for specific properties:<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/PRINT.html">https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/PRINT.html</a> <o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html">https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html</a> <o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/PRINT/PROGRAM_RUN_INFO.html">https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/PRINT/PROGRAM_RUN_INFO.html</a> <o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hope that’s what you are looking for<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"> <div> <div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com> <b>Im Auftrag von </b>Amami Haruka<br> <b>Gesendet:</b> Montag, 17. Mai 2021 22:19<br> <b>An:</b> cp2k <...@googlegroups.com><br> <b>Betreff:</b> Re: [CP2K:15407] PRINT_LEVEL MD</span><span style="font-size:11.0pt;font-family:"MS Gothic"">？</span><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"><o:p></o:p></span></p> </div> </div> <p class="MsoNormal"><o:p> </o:p></p> <p class="MsoNormal">Hi Matthias,<o:p></o:p></p> <div> <p class="MsoNormal">Thank you for the help. I was wondering if there is a similar condensed output format for the RUN_TYPE ENERGY_FORCE as well? <o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">So instead of printing all the things that is being printed at print_level low. It only prints a condensed output similar to the MD one.<o:p></o:p></p> </div> <div> <p class="MsoNormal">The user case is that I'm working on a cp2k gromacs interface that will run ENERGY_FORCE at each step. I want some output from the cp2k but the low is too much and slient is just slient.<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-bottom:12.0pt"><o:p> </o:p></p> </div> <div> <div> <p class="MsoNormal">On Thursday, 4 March 2021 at 06:08:04 UTC Matthias Krack wrote:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB">Hi</span><span lang="DE"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB"> </span><span lang="DE"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB">You may try PRINT_LEVEL silent and request explicitly the MD output using this print key section:</span><span lang="DE"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="DE"><a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/MOTION/MD/PRINT/PROGRAM_RUN_INFO.html" target="_blank"><span lang="EN-GB">https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/MOTION/MD/PRINT/PROGRAM_RUN_INFO.html</span></a> <o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB">with the SECTION_PARAMETER “on”.</span><span lang="DE"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB"> </span><span lang="DE"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB">Matthias</span><span lang="DE"><o:p></o:p></span></p> </div> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB"> </span><span lang="DE"><o:p></o:p></span></p> <div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <b><span lang="DE">Von:</span></b><span lang="DE"> <span class="MsoHyperlink">c...@googlegroups.com</span> <<span class="MsoHyperlink">c...@googlegroups.com</span>> <b>Im Auftrag von </b>Amami Haruka<br> <b>Gesendet:</b> Donnerstag, 4. März 2021 00:13<br> <b>An:</b> cp2k <<span class="MsoHyperlink">c...@googlegroups.com</span>><br> <b>Betreff:</b> [CP2K:14872] PRINT_LEVEL MD</span><span style="font-family:"MS Gothic"">？</span><span lang="DE"><o:p></o:p></span></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> <o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE">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></span></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> <o:p></o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| ***************************************************************************<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| Step number 50<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| Time [fs] 25.000000<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| Conserved quantity [hartree] -0.200717579903E+03<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| ---------------------------------------------------------------------------<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| Instantaneous Averages<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| CPU time per MD step [s] 26.071062 25.583255<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| Energy drift per atom [K] 0.708948395351E+00 0.893854733507E+00<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| Potential energy [hartree] -0.295854835605E+03 -0.294723655781E+03<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| Total kinetic energy [hartree] 0.954706857363E+02 0.942191388432E+02<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| QM kinetic energy [hartree] 0.576667589415E-01 0.449333980687E-01<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| Total temperature [K] 305.856677 301.847133<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| QM temperature [K] 527.817406 411.270375<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| Pressure [bar] 9.964303380594E+03 7.112549739863E+02<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| Barostat temperature [K] 6.887692856449E+02 1.097801450115E+03<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| Cell volume [bohr^3] 4.331830353831E+06 4.330099618648E+06<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| Cell volume [ang^3] 6.419110227116E+05 6.416545542212E+05<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| ---------------------------------------------------------------------------<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| Cell lengths [bohr] 1.45143734E+02 1.49953173E+02 1.99029524E+02<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| Cell lengths [ang] 7.68067562E+01 7.93518016E+01 1.05321888E+02<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| Average cell lengths [bohr] 1.45112534E+02 1.49939773E+02 1.99010556E+02<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| Average cell lengths [ang] 7.67902457E+01 7.93447103E+01 1.05311850E+02<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| Cell angles [deg] 9.00062731E+01 9.00018339E+01 9.00144910E+01<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| Average cell angles [deg] 9.00030741E+01 9.00012553E+01 9.00073036E+01<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> MD| ***************************************************************************<o:p></o:p></span></p> </div> </div> </div> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE">-- <br> You received this message because you are subscribed to the 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