[lammps-users] NEMD: Did not assign all atoms correctly

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1

Dear all:

When I resumed a NEMD simulation with a restart file from previous NEMD simulation,

this error message came out:

15999 atoms

Did not assign all atoms correctly

The actual atom number is 16000, so it indicates that some atoms were sheared out of the

box. So is there a way to resume NEMD simulation from previous NEMD simulation? How

to fix this problem? Thanks a lot!

with best wishes
Zhenlong

2

You should be able to convert the restart file to a data file
(tools/restart2data)
and restart it that way. I'm surprised this happened b/c reneighboing
is done before restart files are written to insure particles are inside
the box. Probably a round-off issue.

Steve

3

Thanks, Steve,

It does work.

I just wonder what is the difference between the restart file and the generated data file.

best,
Zhenlong