Some questions in the NEB example.

[Chris K. Lee]

Hello, anybody home?

Is there nobody to explain the keywords of the inputs?

2017년 6월 29일 목요일 오후 3시 4분 37초 UTC+9, Chris K. Lee 님의 말:

> Dear CP2K users,
>
>   
>
> I have some questions in the NEB example.
>
> (*https://www.cp2k.org/exercises:2015_cecam_tutorial:neb* 
> <https://www.cp2k.org/exercises:2015_cecam_tutorial:neb>)
>
> It’s so hard to understand only with the Input reference.
>
> (*https://manual.cp2k.org* <https://manual.cp2k.org/>)
>
>   
>
>   
>
> At ./NEB/EX2/neb_GPW.inp
>
>   
>
>   
>
> 1. line 2
>
> &MULTIPLE_FORCE_EVALS
>
> FORCE_EVAL_ORDER 2 3
>
>   
>
> “FORCE_EVAL_ORDER {Integer} ...” : Specify the orders of the different 
> force_eval.
>
>   
>
> What does ‘orders’ mean? What I guess for ‘2 3’ is 
>
> There are three FORCE_EVAL sections and 1st one only contains the 
> information.
>
> The 2nd and 3rd ones act as usual ‘FORCE_EVAL’. Am I right?
>
>   
>
> 2. line 9
>
> &FORCE_EVAL / &MIXED
>
> GROUP_PARTITION 2 16 
>
>   
>
> “GROUP_PARTITION {Integer} ...” : gives the exact number of processors for 
> each group
>
>   
>
> Is this mean that using 2 cpu processors for the 2nd FORCE_EVAL and 16 for 
> the 3rd one?
>
> At ./NEB/EX2/neb.inp ‘GROUP_PARTITION 1 1’ means it only use total 2 
> processors?
>
>   
>
> 3. line 12, 13
>
> &FORCE_EVAL / &MIXED / &GENERIC
>
> MIXING_FUNCTION E1+E2
>
> VARIABLES E1 E2
>
>   
>
> What does these two terms mean and how it works?
>
> Is this ‘VARIABLES’ only for energy?
>
> Does the CP2K understands that the variables as energy of 2nd and 3rd 
> FORCE_EVAL?
>
> Which energy would be printed on the output?
>
>   
>
> 4. line 24, 27
>
> &FORCE_EVAL / &MIXED / &MAPPING
>
> &FORCE_EVAL 1 , &FORCE_EVAL 2
>
>   
>
> Does it mean that the 2nd FORCE_EVAL would treated as ‘1’ and the 3rd one 
> as ‘2’ ?
>
>   
>
> 5. line 33
>
> &FORCE_EVAL / &SUBSYS
>
> &COLVAR
>
>   
>
> Does this ‘COLVAR’ make automatically its own output without PRINT options?
>
>   
>
> 6. line 72
>
> &FORCE_EVAL / &MM / &FORCEFIELD / &NONBONDED / &GENPOT
>
> atoms Cu C
>
> FUNCTION A*exp(-av*r)+B*exp(-ac*r)-C/(r^6)
>
> VARIABLES r
>
>   
>
> “VARIABLES {Word} ... “ : Defines the variable of the functional form.
>
>   
>
> It shows they are trying to use ‘r’ as variable but that’s all.
>
> Does CP2K understand that ‘r’ as distance between Cu and C?
>
> Only the distance should be the ‘variables’ here?
>
>   
>
> 7. line 213
>
> &MOTION / &BAND
>
> NPROC_REP 18
>
>   
>
> Is this option useless for the serial run like ssmp?
>
>   
>
> 8. REPLICAs
>
> What I under stand is that they used the intermediate coordinates as 
> replica.
>
> They already optimized geometry for starting materials and final products.
>
> How they get the optimized intermediate coordinates of the replica?
>
>   
>
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