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

[Travis]

You have 'STRESS_TENSOR DIAGONAL_NUMERICAL' in your input file. Computing a 
numerical stress tensor requires multiple energy calculations per MD step.

On Tuesday, November 27, 2018 at 3:49:43 PM UTC-4, Weiwei Sun wrote:

> 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 <ryb... at gmail.com 
> <javascript:>> 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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