[CP2K-user] [CP2K:14872] PRINT_LEVEL MD?

Krack Matthias (PSI) matthi... at psi.ch
Thu Mar 4 06:07:38 UTC 2021


You may try PRINT_LEVEL silent and request explicitly the MD output using this print key section:
with the SECTION_PARAMETER “on”.


Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Amami Haruka
Gesendet: Donnerstag, 4. März 2021 00:13
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:14872] PRINT_LEVEL MD?

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.

 MD| ***************************************************************************
 MD| Step number                                                              50
 MD| Time [fs]                                                         25.000000
 MD| Conserved quantity [hartree]                            -0.200717579903E+03
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     26.071062            25.583255
 MD| Energy drift per atom [K]           0.708948395351E+00   0.893854733507E+00
 MD| Potential energy [hartree]         -0.295854835605E+03  -0.294723655781E+03
 MD| Total kinetic energy [hartree]      0.954706857363E+02   0.942191388432E+02
 MD| QM kinetic energy [hartree]         0.576667589415E-01   0.449333980687E-01
 MD| Total temperature [K]                       305.856677           301.847133
 MD| QM temperature [K]                          527.817406           411.270375
 MD| Pressure [bar]                      9.964303380594E+03   7.112549739863E+02
 MD| Barostat temperature [K]            6.887692856449E+02   1.097801450115E+03
 MD| Cell volume [bohr^3]                4.331830353831E+06   4.330099618648E+06
 MD| Cell volume [ang^3]                 6.419110227116E+05   6.416545542212E+05
 MD| ---------------------------------------------------------------------------
 MD| Cell lengths [bohr]          1.45143734E+02  1.49953173E+02  1.99029524E+02
 MD| Cell lengths [ang]           7.68067562E+01  7.93518016E+01  1.05321888E+02
 MD| Average cell lengths [bohr]  1.45112534E+02  1.49939773E+02  1.99010556E+02
 MD| Average cell lengths [ang]   7.67902457E+01  7.93447103E+01  1.05311850E+02
 MD| Cell angles [deg]            9.00062731E+01  9.00018339E+01  9.00144910E+01
 MD| Average cell angles [deg]    9.00030741E+01  9.00012553E+01  9.00073036E+01
 MD| ***************************************************************************
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