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

[Vladimir Rybkin]

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 
> <javascript:>> 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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