[CP2K-user] PRINT_LEVEL MD?
Amami Haruka
amami... at gmail.com
Wed Mar 3 23:12:49 UTC 2021
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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