cannot read from a data file(generated with Topotools)

Dear all,

I generated a data file using VMD, Topotools and it looks fine, but Lammps gives an error stating- Did not assign all atoms correctly.

My Tcl script and output data files are attached.

To run the simulation I manually changed the dimensions of the box in the datafile.The hanged values are also included.

Can someone tell what is going wrong.



try.tcl (1.52 KB)

data.composite (529 KB)

in.compositerun (484 Bytes)

If it reads correctly w/out changing the box dimensions
in the data file, then your change is the problem.

If you don’t have periodic BC, and some of your
atoms are outside the box, you will lose them. The
read_data doc page talks about this.