[CP2K-user] [CP2K:10983] Re: MD print isse

Weiwei Sun/孙维威 prove... at gmail.com
Thu Nov 29 16:23:08 UTC 2018
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Aha, yes, that is the origin. Thanks a lot, Travis!

Bests,
Weiwei



On Tue, Nov 27, 2018 at 4:04 PM Travis <polla... at gmail.com> wrote:

> 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>
>> 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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