FIST method halts without printing any error

Matt W MattWa... at gmail.com
Mon Nov 28 15:57:13 CET 2016


Hi,

default COORD section is in Angstroms. Add a SCALED keyword.

I also added IGNORE_MISSING_CRITICAL_PARAMS in the FORCEFIELD section and 
it then ran - but better you check what it complains about (may well be 
missing interaction should be zero)

Matt

On Sunday, November 27, 2016 at 5:40:04 PM UTC, Aman Jindal wrote:
>
> Dear cp2k users,
>
> I am using cp2k to study NaCl-water system. I am able to run geometry 
> optimization for my system but while running molecular dynamics using FIST 
> method my job stops in between without printing any error message. At the 
> end of the output file it says that :
>
>  CELL_TOP| Angle (b,c), alpha [degree]:                                   
> 90.000
>  CELL_TOP| Angle (a,c), beta  [degree]:                                   
> 90.000
>  CELL_TOP| Angle (a,b), gamma [degree]:                                   
> 90.000
>  CELL_TOP| Numerically orthorhombic:                                       
>   YES
>
>  GENERATE|  Preliminary Number of Bonds generated:                         
>  9206
>  GENERATE|  Achieved consistency in connectivity generation.
>   
> I have given the coordinated in the input file itself, but I do not have 
> psf file for this system so I used GENERATE TOPOLOGY in the input file.
>
> But the problem is there are no other output files, I mean no Trajectory 
> file etc.
>
> I am attaching my input as well as output file..
>
> Please give me some direction so that I can proceed further.
>
> Thanks,
>
> Aman Jindal
>
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