I am trying to simulate FeSi alloy by Lammps software using many parallel processors. I make lammps execution file with optional Replica Package to get neb system. After running the simulation, it shows the ERROR: Cannot use NEB with a single replica (neb.cpp:133). I am also include the code bellow: Please give me the advise how i can overcome the problem.
Best regards
Sankar
units metal
atom_style atomic
dimension 3
boundary p p p
create 3d lattice
lattice custom 2.85 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0 0 0
region simulation block 0 3.1 0 3.1 0 3.1
create_box 2 simulation
create_atoms 1 region simulation basis 1 1
lattice custom 2.85 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.5 0.5 0.5
create_atoms 2 region simulation
group Fe type 1
group Si type 2
EAM potential and other system parameters
#pair_style eam/fs
pair_style eam/alloy
pair_coeff * * fesi500.eam.alloy Fe Si
timestep 0.001
neighbor 0.3 bin
neigh_modify delay 1 every 1 check yes
run with default integrator
run_style verlet
velocity all create 100 7 dist gaussian rot yes loop geom
minimize 1e-6 1e-6 100000 1000000
fix 5 Fe neb 20.0
fix 6 Si neb 20.0
neb 0.1 0.0 1000 500 50 coords.final
neb 0.0 0.001 1000 500 50 coords.final2
fix temp_rescale all temp/rescale 1 100 300 0.02 1
fix 2 all npt temp 100 300 0.05 iso 0 0 0.5 drag 0.8
thermo_style custom temp step enthalpy etotal pe ke press vol
thermo 1
dump 1 all xyz 500 stp1min.txt.xyz
dump 2 all atom 500 ppphase1lammp.xyz
dump 3 all cfg 500 dump.config.*.cfg id type xsu ysu zsu id type
dump_modify 3 element Fe Si
#neb 0.1 0.0 1000 500 50 coords.final
run 1000