Dear Users,
I am trying to compute rdf of an fcc crystal model in lammps using the following comman:
compute myRDF all rdf 1000 cutoff 10.0
fix radi all ave/time 1000 1 1000 c_myRDF[*] file tmp.rdf mode vector
I have used the cutoff keyword because I didn't want lammps to use the cutoff radius specified in my potential file. But when I use this cutoff keyword with my own specified cut off radius I get the following error:
ERROR: Numeric index is out of bounds (../force.cpp:800)
Could you please tell me what I am doing wrong? I have also copied my code in here for further information.
units metal
dimension 3
boundary p p p
atom_style atomic
lattice fcc 3.5200
region box prism 0 6 0 6 0 6 0.0 0.0 0.0 units lattice
create_box 1 box
create_atoms 1 box
group box region box
pair_style eam
pair_coeff * * Ni_u3.eam
neighbor 0.3 bin
neigh_modify delay 5
compute csym all centro/atom fcc
compute peratom all pe/atom
#compute pe all reduce sum c_peratom
reset_timestep 0
thermo 1000
timestep 0.001
thermo_style custom step etotal fnorm temp pe lx ly lz press pxx pyy pzz
min_style cg
minimize 1e-15 1e-15 100000 100000
reset_timestep 0
velocity all create 1 4928459 mom yes rot yes dist gaussian
fix 1 all npt temp 1 1 10 tri 1.0 1.0 100 drag 1
run 10000
unfix 1
fix 2 all nvt temp 1 1 100 drag 1
dump 1 all custom 250 dump.tensile.atom id type xs ys zs
compute myRDF all rdf 1000 cutoff 10.0
fix radi all ave/time 1000 1 1000 c_myRDF[*] file tmp.rdf mode vector
run 20000