[lammps-users] Problem in CuZr_mm.eam.fs potential

Hello everyone,

I am trying to run simulation on a Cu-Zr alloy. I use the CuZr_mm.eam.fs available in lammps. Following is the script:

units metal
atom_style atomic
boundary p p p
lattice fcc 3.63
region box block 0 15 0 15 0 15
create_box 1 box
create_atoms 1 box
mass 1 63.546
mass 2 91.224
set group all type/fraction 2 0.34 32562
displace_atoms all random 0.5 0.5 0.5 4928459 units box
velocity all create 2200.0 4928459 rot yes dist gaussian
pair_style eam/fs
pair_coeff * * CuZr_mm.eam.fs Cu Zr
neighbor 2.0 bin
neigh_modify delay 5
run_style verlet
fix 1 all npt 2200.0 2200.0 100.0 xyz 0.0 0.0 1000.0 drag 0.5
thermo 50
timestep 0.002
thermo_style custom step temp press vol etotal
dump 1 all xyz 250 confignpt.xyz
run 10000

When I run the simulation, it fails giving message.

ERROR: Incorrect args for pair coefficients

Can anyone suggest where is the problem? I have written the pair_coeff command looking at the lammps manual.

Kirit Lad


Lecturer
Condensed Matter Physics Laboratory
Applied Physics Department
Faculty of Technology & Engineering
M. S. University of Baroda
Vadodara-390001, Gujarat, India.
Cell: +919428564931
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