PRINT_LEVEL MD？

[Amami Haruka]

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| ***************************************************************************

[Krack Matthias (PSI)]

Hi

 

You may try PRINT_LEVEL silent and request explicitly the MD output using this print key section:

https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/MOTION/MD/PRINT/PROGRAM_RUN_INFO.html

with the SECTION_PARAMETER “on”.

 

Matthias

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[Amami Haruka]

Hi Matthias,

Thank you.

I have tried

&GLOBAL

  PROJECT MONITOR

  PRINT_LEVEL SILENT

  RUN_TYPE MD

&END GLOBAL

&MOTION

  &MD

    &PRINT

      &PROGRAM_RUN_INFO LOW

      &END PROGRAM_RUN_INFO

    &END PRINT

  &END MD

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.

[Amami Haruka]

Sorry, I have tried &PROGRAM_RUN_INFO ON and it works now.

[Amami Haruka]

Hi Matthias,

Thank you for the help. I was wondering if there is a similar condensed output format for the RUN_TYPE ENERGY_FORCE as well? 

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.

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.

On Thursday, 4 March 2021 at 06:08:04 UTC Matthias Krack wrote:

[Krack Matthias (PSI)]

Hi

 

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:

 

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/DFT/PRINT.html

https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/PRINT/PROGRAM_RUN_INFO.html

 

Hope that’s what you are looking for

 

Matthias

 

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