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[Per Andersson <perand@foi.se>]

vinayak@ipr.res.in wrote:
> Dear Abinit users.
>
>   I'm trying to do MD simulation of the compressed Hydrogen fluid with the 
> time step of 12atu to calculate the energy . I found that after 100 MD steps 
> particles are away from the simulation box. Is the simulation running 
> properly?? Your reply will be highly appreciated.
>
> Thanks & Regards
> Vinayak Mishra,
> Institute for Plasma research,
> Bhat, Gandhinagar-382428, India.

I am doing similar calculations with 128 atoms. Your
timestep seems rather large, I had to go as low as 3 a.u. to get
good convergence for cryogenic temperatures (and as low as 0.5
for higher temperatures). Please take a look at your results.

The atoms leaving the box will be "folded" back as the box is
a part of a repeated lattice.

/Per Andersson