[CP2K-user] MD print isse

[Vladimir Rybkin]

Dear Weiwei,

the SCF is still running, so you have not taken a single MD step. 

Yours,

Vladimir

вторник, 20 ноября 2018 г., 22:34:07 UTC+1 пользователь Weiwei Sun написал:
>
> Hi all, 
>
> I got another stupid question about the print of MD output, and please 
> find the attached tags controlling the prints.
> "
> &PRINT 
> &FORCES ON 
> &END FORCES 
> &TRAJECTORY 
> !!LOG_PRINT_KEY T 
> &EACH 
> MD 1 
> &END EACH 
> !! ADD_LAST NUMERIC 
> &END TRAJECTORY 
> &VELOCITIES 
> !! LOG_PRINT_KEY T 
> &EACH 
> MD 1 
> &END EACH 
> !!!ADD_LAST NUMERIC 
> &END VELOCITIES 
> &RESTART_HISTORY 
> &EACH 
> MD 500 
> &END EACH 
> &END RESTART_HISTORY 
> &RESTART 
> BACKUP_COPIES 3 
> &EACH 
> MD 1 
> &END EACH 
> &END RESTART 
> &END PRINT 
> &END MOTION"
>
> While, after 6 scf iterations (presumably, 1 scf after each ionic MD 
> step), I cannot see the xyz, and ener files. What do you think? In 
> priciple, I should have 6 steps MD data...
> Thanks!
> Weiwei
>
>
> SCF PARAMETERS Density guess: ATOMIC 
> Outer loop SCF in use
> SCF WAVEFUNCTION OPTIMIZATION 
> *** SCF run converged in 37 steps *** 
> outer SCF iter = 1 RMS gradient = 0.32E-07 energy = -4080.5536850832 
> outer SCF loop converged in 1 iterations or 37 steps 
> SCF WAVEFUNCTION OPTIMIZATION 
> *** SCF run converged in 37 steps *** 
> outer SCF iter = 1 RMS gradient = 0.32E-07 energy = -4080.5539779630 
> outer SCF loop converged in 1 iterations or 37 steps 
> SCF WAVEFUNCTION OPTIMIZATION 
> *** SCF run converged in 37 steps *** 
> outer SCF iter = 1 RMS gradient = 0.32E-07 energy = -4080.5533911133 
> outer SCF loop converged in 1 iterations or 37 steps 
> SCF WAVEFUNCTION OPTIMIZATION 
> *** SCF run converged in 37 steps *** 
> outer SCF iter = 1 RMS gradient = 0.31E-07 energy = -4080.5538012188 
> outer SCF loop converged in 1 iterations or 37 steps 
> SCF WAVEFUNCTION OPTIMIZATION 
> *** SCF run converged in 37 steps *** 
> outer SCF iter = 1 RMS gradient = 0.32E-07 energy = -4080.5535685645 
> outer SCF loop converged in 1 iterations or 37 steps 
> SCF WAVEFUNCTION OPTIMIZATION 
> *** SCF run converged in 37 steps *** 
> outer SCF iter = 1 RMS gradient = 0.32E-07 energy = -4080.5537216940 
> outer SCF loop converged in 1 iterations or 37 steps 
> SCF WAVEFUNCTION OPTIMIZATION
>
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