How to use eam potential function

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1

Thank you for your guidance, I found the correct setting, using this command “pair_coeff * * eam / fs Fe_mm.eam.fs Fe NULL NULL NULL”, my simulation will run normally.

dimension 3
boundary p p f
units real
atom_style full
neighbor 2.0 multi
neigh_modify delay 5
bond_style class2#compass力场、键能势函数包含四个参数r0、K2、K3、K4

angle_style class2#compass力场

dihedral_style class2#
improper_style class2#
pair_style hybrid eam/fs lj/class2/coul/cut 10
read_data 6nm.data

pair_coeff * * eam/fs Fe_mm.eam.fs Fe NULL NULL NULL
pair_coeff 1 2 lj/class2/coul/cut 0.00172357 3.4927 10
pair_coeff 1 3 lj/class2/coul/cut 0.002521 2.7794 10
pair_coeff 1 4 lj/class2/coul/cut 0.0013844 2.7794 10
pair_coeff 2 2 lj/class2/coul/cut 0.062 3.854 10
pair_coeff 2 3 lj/class2/coul/cut 0.00005535 3.52626 10
pair_coeff 2 4 lj/class2/coul/cut 0.0000304 3.854 10
pair_coeff 3 3 lj/class2/coul/cut 0.023 2.878 10
pair_coeff 3 4 lj/class2/coul/cut 0.0000445 3.52626 10
pair_coeff 4 4 lj/class2/coul/cut 0.04 3.854 10

group Fe1 id 1:1200
group Fe2 id 1201:2400
group c7h16 molecule 2:241

fix 1 all nvt temp 300 300 10

thermo_style custom step etotal ke temp pe press density
thermo 2000
timestep 1
dump 1 all xyz 1000 sample.xyz
run_style respa 2 2 pair 1 kspace 2
run 50000

2

Thank you for your guidance, I found the correct setting, using this command “pair_coeff * * eam / fs Fe_mm.eam.fs Fe NULL NULL NULL”, my simulation will run normally.

but probably not correctly. almost all EAM potential files are parameterized for use with a “units metal” setting. most certainly all of those bundled with LAMMPS in the potentials folder. so unless you have a special modified version, you will have to convert all other force field parameters from “real” to “metal” units.

axel.