[CP2K-user] [CP2K:10974] Re: MD print isse

[Weiwei Sun/孙维威]

thanks again.

While, I understand that I am holding a large system, but for one MD step,
why are more than 1 SCF loops?
what does each SCF mean within 1 MD step?

Thank you!
Bests,
Weiwei


On Thu, Nov 22, 2018 at 5:14 AM Vladimir Rybkin <rybk... at gmail.com> wrote:

> Dear Weiwei,
>
> 1) there is MD output: .ener and .xyz. You have made just one step.
> 2) the system is large: it takes time to compute energy and forces.
>
> Yours,
>
> Vladimir
>
> среда, 21 ноября 2018 г., 17:24:51 UTC+1 пользователь Weiwei Sun написал:
>>
>> 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 <ryb... 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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