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

[Amami Haruka]

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

On Thursday, 4 March 2021 at 20:22:01 UTC Amami Haruka wrote:

>
> 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.
> 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| 
>> ***************************************************************************
>>
>> -- 
>> You received this message because you are subscribed to the Google Groups 
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an 
>> email to cp... at googlegroups.com.
>> To view this discussion on the web visit 
>> https://groups.google.com/d/msgid/cp2k/3bc8805e-222a-45cd-ac8a-48f752ecc1c0n%40googlegroups.com 
>> <https://groups.google.com/d/msgid/cp2k/3bc8805e-222a-45cd-ac8a-48f752ecc1c0n%40googlegroups.com?utm_medium=email&utm_source=footer>
>> .
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210304/aaa7df8b/attachment.htm>