[CP2K-user] [CP2K:18379] Re: Help for 2nd order CPMD
Moon Moon
yuegrit at gmail.com
Mon Jan 23 12:12:57 UTC 2023
Dear Iannuzzi
Thank your for your explanations.
According to your words, I guess the detailed ways is to do SGCPMD firstly
to get a series of trajectories, and then to computer energy and forces at
corresponding trajectories using BOMD. If so, the BOMD values are a series
of single point energy computations. Is it right ?
Best regards,
Yue
在2022年12月30日星期五 UTC+9 20:10:04<Marcella Iannuzzi> 写道：
> Dear Moon
>
> this is not true, obviously we are talking of same computational settings,
> as basis sets, cutoff, pseudo potential etc.
> In this case the forces should be the same but for the sgcp deviation,
> which anyway should be normally distributed.
>
> Kind regards
> Marcella
>
> On Friday, December 30, 2022 at 1:25:08 AM UTC+1 yue... at gmail.com wrote:
>
>> Dear lannuzzi
>>
>> Thank you for careful comments on SGCP settings.
>> As you said, the accuracy of the SGCP should be determined by comparing
>> with BO values at the same coordinates.
>> But even among BO simulations with different parameters, the lines of
>> energy and forces may change.
>> So how can I compare SGCP values with BO values ?
>>
>> Moon
>>
>> 在2022年11月27日星期日 UTC+9 18:46:45<Marcella Iannuzzi> 写道：
>>
>>> Dear Dmitrii
>>>
>>> The parameters are determined by testing.
>>> One has to find the conditions for which the noise term generates the
>>> correct average temperature, as measured by the equipartition theorem.
>>> This leads to the correct sampling.
>>> Gamma should be small, as long as the error in the forces is small.
>>> Under these conditions the dynamical properties are correct.
>>> The first term of comparison to determine the accuracy of the SGCP
>>> description is obtained from the deviations in energy and forces with
>>> respect to the BO values at the same coordinates.
>>> The force deviation has to have a vanishing average, and also that the
>>> distribution of errors should be Gaussian.
>>>
>>> Regards
>>> Marcella
>>>
>>> On Sunday, November 27, 2022 at 3:19:47 AM UTC+1 dresear... at gmail.com
>>> wrote:
>>>
>>>>
>>>> Dear CP2k community,
>>>>
>>>> I am trying to run the 2nd order CPMD. I have ionic liquid system in
>>>> NVT ensemble.
>>>> Could you please advice how to select GAMMA and NOISY_GAMMA?
>>>>
>>>> Also in this section below.
>>>>
>>>> &MOTION
>>>> &MD
>>>> ENSEMBLE LANGEVIN
>>>> ...
>>>> &LANGEVIN
>>>> GAMMA 0.001
>>>> &END LANGEVIN
>>>> ...
>>>> &END MD
>>>>
>>>>
>>>> I have my BOMD script below.
>>>>
>>>> Many thanks,
>>>> Dmitrii
>>>>
>>>>
>>>>
>>>> &FORCE_EVAL
>>>> METHOD QS
>>>> &DFT
>>>> BASIS_SET_FILE_NAME BASIS_MOLOPT
>>>> POTENTIAL_FILE_NAME GTH_POTENTIALS
>>>> CHARGE 0
>>>> MULTIPLICITY 1
>>>> &MGRID
>>>> CUTOFF 400
>>>> NGRIDS 4
>>>> REL_CUTOFF 40
>>>> &END MGRID
>>>> &QS
>>>> METHOD GAPW
>>>> EPS_DEFAULT 1.0E-12
>>>> EXTRAPOLATION ASPC
>>>> EXTRAPOLATION_ORDER 3
>>>> &END
>>>> &SCF
>>>> SCF_GUESS ATOMIC
>>>> EPS_SCF 1.0E-6
>>>> MAX_SCF 15
>>>> &OT
>>>> MINIMIZER DIIS
>>>> PRECONDITIONER FULL_KINETIC
>>>> &END OT
>>>> &OUTER_SCF
>>>> EPS_SCF 1.0E-6
>>>> MAX_SCF 20
>>>> &END
>>>> &PRINT
>>>> &RESTART
>>>> &EACH
>>>> MD 0
>>>> &END EACH
>>>> &END
>>>> &END
>>>> &END SCF
>>>>
>>>> &XC
>>>> &XC_FUNCTIONAL BLYP
>>>> &END XC_FUNCTIONAL
>>>> &XC_GRID
>>>> XC_DERIV NN10_SMOOTH
>>>> XC_SMOOTH_RHO NN10
>>>> &END XC_GRID
>>>> &vdW_POTENTIAL
>>>> DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>>>> &PAIR_POTENTIAL
>>>> PARAMETER_FILE_NAME dftd3.dat
>>>> TYPE DFTD3
>>>> REFERENCE_FUNCTIONAL BLYP
>>>> &END PAIR_POTENTIAL
>>>> &END vdW_POTENTIAL
>>>> &END XC
>>>> &POISSON
>>>> PERIODIC xyz
>>>> POISSON_SOLVER PERIODIC
>>>> &END POISSON
>>>> &END DFT
>>>> &SUBSYS
>>>> &CELL
>>>> ABC 19.3457 19.3457 19.3457
>>>> PERIODIC xyz
>>>> &END CELL
>>>> &TOPOLOGY
>>>> COORD_FILE_NAME npt.xyz
>>>> COORD_FILE_FORMAT XYZ
>>>> &END TOPOLOGY
>>>> &KIND H
>>>> BASIS_SET TZV2P-MOLOPT-GTH
>>>> POTENTIAL GTH-BLYP-q1
>>>> &END KIND
>>>> &KIND Al
>>>> BASIS_SET DZVP-MOLOPT-SR-GTH
>>>> POTENTIAL GTH-BLYP-q3
>>>> &END KIND
>>>> &KIND F
>>>> BASIS_SET TZVP-MOLOPT-GTH
>>>> POTENTIAL GTH-BLYP-q7
>>>> &END KIND
>>>> &KIND O
>>>> BASIS_SET TZVP-MOLOPT-GTH
>>>> POTENTIAL GTH-BLYP-q6
>>>> &END KIND
>>>> &KIND C
>>>> BASIS_SET TZVP-MOLOPT-GTH
>>>> POTENTIAL GTH-BLYP-q4
>>>> &END KIND
>>>> &KIND S
>>>> BASIS_SET TZVP-MOLOPT-GTH
>>>> POTENTIAL GTH-BLYP-q6
>>>> &END KIND
>>>> &KIND N
>>>> BASIS_SET TZVP-MOLOPT-GTH
>>>> POTENTIAL GTH-BLYP-q5
>>>> &END KIND
>>>> &END SUBSYS
>>>> &END FORCE_EVAL
>>>>
>>>> &GLOBAL
>>>> PROJECT IL_nvt
>>>> RUN_TYPE MD
>>>> PRINT_LEVEL LOW
>>>> FFTW_PLAN_TYPE EXHAUSTIVE
>>>> &END GLOBAL
>>>> &MOTION
>>>> &MD
>>>> ENSEMBLE NVT
>>>> STEPS 2000
>>>> TIMESTEP 0.5
>>>> &THERMOSTAT
>>>> TYPE NOSE
>>>> REGION MASSIVE
>>>> &NOSE
>>>> TIMECON 10.00
>>>> &END NOSE
>>>> &END THERMOSTAT
>>>> TEMPERATURE 303
>>>> &END MD
>>>> &PRINT
>>>> &TRAJECTORY
>>>> &EACH
>>>> MD 1
>>>> &END EACH
>>>> &END TRAJECTORY
>>>> &VELOCITIES OFF
>>>> &END VELOCITIES
>>>> &FORCES OFF
>>>> &END FORCES
>>>> &RESTART_HISTORY
>>>> &EACH
>>>> MD 500
>>>> &END EACH
>>>> &END RESTART_HISTORY
>>>> &RESTART
>>>> BACKUP_COPIES 3
>>>> &EACH
>>>> MD 1
>>>> &END EACH
>>>> &END RESTART
>>>> &END PRINT
>>>> &END
>>>> &EXT_RESTART
>>>> RESTART_FILE_NAME nvt-1.restart
>>>> &END
>>>>
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