[CP2K-user] [CP2K:10970] Re: MD print isse

[Weiwei Sun/孙维威]

Thanks! While it seems that I should make more settings to the I/O of MD.
As I attached below, the outer SCF is turned off, but after ~6 converged
SCF, there is no MD output present. Could you figure out the reason?

Bests,
Weiwei


On Wed, Nov 21, 2018 at 8:58 AM Vladimir Rybkin <rybk... at gmail.com> wrote:

> Dear Weiwei,
>
> it depends on your settings. Likely, you request many outer SCFs.
>
> Yours,
>
> Vladimir
>
>
>
> среда, 21 ноября 2018 г., 13:25:37 UTC+1 пользователь Weiwei Sun написал:
>>
>> Dear Vladimir,
>> Thanks! While it looks each SCF has reached its criteria, and why one MD
>> step needs so many SCF?
>>
>> Thank you again,
>> Weiwei
>>
>>
>> On Wed, Nov 21, 2018 at 04:47 Vladimir Rybkin <ryb... at gmail.com> wrote:
>>
>>> 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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