I try to calculate the pe/atom with a simple code but I got an error message that is "ERROR: Numeric index is out of bounds". The atom-data file, which is very small, is attached here.
I try to understand the previous but I don't get it. Please, help me.
Lammps code is below:
units metal
atom_style atomic
boundary p p p
read_data atom.dat
mass 1 55.850000
mass 2 55.850000
pair_style eam/fs
pair_coeff * * Fe_2.eam.fs Fe Fe
variable peatom equal pe/atoms
thermo_style custom step lx ly lz pxx pyy pzz pe v_peatom
thermo_modify format float %.13e
I try to calculate the pe/atom with a simple code but I got an error
message that is "ERROR: Numeric index is out of bounds". The atom-data
file, which is very small, is attached here.
I try to understand the previous but I don't get it. Please, help me.
Lammps code is below:
units metal
atom_style atomic
boundary p p p
read_data atom.dat
Your structure has only 1 atom type, and yet…
mass 1 55.850000
mass 2 55.850000
you defined mass for atom type 2, hence the error. Just change the “1 atom types” to “2 atom types” in your atom.dat file.
Ray
pair_style eam/fs
pair_coeff * * Fe_2.eam.fs Fe Fe
variable peatom equal pe/atoms
thermo_style custom step lx ly lz pxx pyy pzz pe v_peatom
thermo_modify format float %.13e