Numeric index is out of bounds (../force.cpp:753)

hello

i’m trying to deposit oxygen on Si Surface

when i run the calculation i find this

error: Numeric index is out of bounds (…/force.cpp:753)
ps: data.Si contain the equilibrated Si position and velocity

in.deposit (1.31 KB)

Your script is useless without the corresponding data file…

hello
i'm trying to deposit oxygen on Si Surface
when i run the calculation i find this
error: Numeric index is out of bounds (../force.cpp:753)
ps: data.Si contain the equilibrated Si position and velocity

please run LAMMPS with -echo screen to see at which line of the input
script it fails.

my guess would be it is the line:

mass 2 15.999

and that means that you have not reserved space for the oxygen atom
type in your data file. this is confirmed by the fact that your
pair_coeff statements are wrong. the second line will overwrite the
first. had your data file the correct number of atom types specified,
you would have received an error message about not all pair
coefficients being set.

if my guess is right, then your data file is not correct for your
simulation. you cannot add any types after you have created the
simulation cell (which is implicitly done during the read_data
command). after that the relevant data structures are allocated and
cannot be changed.

axel.