hello everyone,

Recently, I always get a “-nan” error as shown in the picture below when I run the simulation of the sodium aluminosilicateglass. The attached are in file and data file.How can I resolve the problem?


Wu Minbo


data.nasglass (56.6 KB)

in.nasglass (1.8 KB)

the problem is in the geometry in your data file. you have atoms in close contact already at the first step. please note your unphysically large negative potential energy and pressure at the first step. this can be confirmed by adding a command like:

delete_atoms overlap 1.0 all all

this will show, if there are pairs of atoms closer than 1.0 \AA