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

[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:

> 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
>
>  
>
> *Von:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag von *Amami 
> Haruka
> *Gesendet:* Donnerstag, 4. März 2021 00:13
> *An:* cp2k <c... 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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