MD on cp2k

[Marcella Iannuzzi]

Hi

there are several technical issues to be considered, before setting up  
such a calculation.
For example, the variable time step should be used in such a case, due  
to the high energy of the incident particle,
but I have not tested it yet for radiation damage.
I might prepare such a test case in a while, but this is certainly not  
the first thing to start with
if you don't  have  much experience with MD.

If you want to run some simulation to monitor the behavior of defects,  
I suggest that
you  start with something simple like one or a few point defects in  
your simulation box.
In your case, Frenkel pairs or Schottky defects would be the most  
reasonable choice, I believe.
These are typical defects generated by radiation damage.

Regards
Marcella


On 22 Oct 2008, at 17:17, Younsuk Yun wrote:

> Dear Dr. Marcella Iannuzzi,
>
> I've download and installed on linux cluster in Uppsala University.
> Now, I've been trying to test some examples to understand MD  
> calculation first.
>
> I went to 'Fist' director in 'tests' and started the 'water.inp',  
> because it looks most simple.
>
> I would like to ask you something on the results using 'water.inp'
> 'water3-1.restarted' was created automatically, but I don't  
> understand why this file is created.
>
> And, would you let me know some example files if I want to calculate  
> the defect distribution on incident particle?
>
> Thank you.
>
> Best regards,
> Younsuk Yun