[CP2K-user] [CP2K:15407] PRINT_LEVEL MD？

[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

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Amami Haruka
Gesendet: Montag, 17. Mai 2021 22:19
An: cp2k <cp... at googlegroups.com>
Betreff: Re: [CP2K:15407] PRINT_LEVEL MD？

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| ***************************************************************************
--
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>.
--
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<mailto:cp... at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/429149e3-4705-4205-9ba4-719255245524n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/429149e3-4705-4205-9ba4-719255245524n%40googlegroups.com?utm_medium=email&utm_source=footer>.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210518/92b0b8d4/attachment.htm>