Hello
iam trying to do the solidification of a high entropy alloy iam getting this error "Lost atoms original 4000 current 3 (…/thermo.cpp:441)
and also it shows a warning that Too many neighbors in CNA for 4000 atoms (…/compute_cna_atom.cpp: 190)
The following is my input script
Input script
clear
units metal
dimension 3
#processors 3 3 2
boundary p p p
atom_style atomic
atom_modify map array
---------- Create Atoms ---------------------
read_data 4000structureoutmat.dat
---------- Define Interatomic Potential ---------------------
pair_style eam/alloy
pair_coeff * * CoFeNiPd.set Co Fe Ni Pd
neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes page 500000 one 50000
timestep 0.002 #from jafray 0.002 picometers
velocity all create 300 12345 mom yes rot yes
---------- calculatingcentro symmetry to know whether the atom is distorted or not---------------------
compute csym all centro/atom fcc
compute peratom all pe/atom
compute pattern all cna/atom 3.414
#reset_timestep 0
thermo 10
thermo_style custom step temp etotal ke pe lx ly lz press pxx pyy pzz enthalpy
---------- Run Minimization ---------------------
dump 3 all custom 50 dump.f* id type xs ys zs vx vy vz fx fy fz c_csym c_peratom c_pattern
fix 3 all npt temp 2300 2300 0.2 iso 0 0 2
run 500000
undump 3
unfix 3
write_data st10homo.dat
write_restart st10homo.rest
dump 4 all custom 10000 dump.f* id type xs ys zs c_csym c_peratom c_pattern
dump_modify 4 element Co Fe Ni Pd
fix 4 all npt temp 2300 300 0.2 iso 0 0 2
run 100000000
undump 4
unfix 4
write_data st10p2300to300.dat
write_restart st10p2300to300.rest
dump 5 all custom 2500000 dump.f* id type xs ys zs c_csym c_peratom c_pattern
dump_modify 5 element Co Fe Ni Pd
fix 5 all npt temp 300 300 0.2 iso 0 0 2
run 2500000
undump 5
unfix 5
The Following is my data file :
LAMMPS Description
4000 atoms
4 atom types
0.0 20 xlo xhi
0.0 20 ylo yhi
0.0 20 zlo zhi
Masses
1 58.93
2 55.89
3 58.69
4 106.42
Atoms
1 1 0 0 0
2 1 0.05 0.05 0
3 3 0.05 0 0.05
4 4 0 0.05 0.05
5 1 0.1 0 0
8 3 0.1 0.05 0.05
41 2 0 0.1 0
43 2 0.05 0.1 0.05
45 3 0.1 0.1 0
401 2 0 0 0.1
402 1 0.05 0.05 0.1
405 4 0.1 0 0.1