Dear all,
I have this error:
Ewald initialization …
ERROR: Kspace style requires atom attribute q (src/KSPACE/ewald.cpp:102)
Could you please tell me how to fix it?
my input file:
units metal
atom_style atomic
read_data Al2O3_Orthognonal_360.data
replicate 2 2 2
velocity all create 5000 87287
#BMH potential 1 Al 2 O pair style born/coul/long
pair_style born/coul/long 8.0 10.0
pair_coeff 1 1 0.06806507177033490 0.068 1.5704 324.0230402 0 #Al-Al
pair_coeff 2 2 0.27626411483253600 0.276 3.6430 1962.278227 0 #O-O
pair_coeff 1 2 0.17216459330143500 0.172 2.6067 797.3853250 0 #Al-O
kspace_style ewald 1.0e-5
neighbor 3.0 bin
neigh_modify every 1 check yes
fix 1 all nvt temp 5000 5000 0.1
fix 2 all deform 1 x final 0 15.70866 y final 0 14.29263 z final 0 18.1387987 units box
thermo 50
thermo_style custom step cpu temp press ke pe etotal vol
thermo_modify lost ignore
dump 1 all atom 1000 dump.lammpstrj
run 500000
unfix 2
unfix 1
fix 1 all nvt temp 5000 3000 0.1
run 500000
unfix 1
fix 1 all nvt temp 3000 3000 0.1
fix 2 all deform 1 x final 0 14.280600 y final 0 12.993300 z final 0 16.489817 units box
run 500000
unfix 1
unfix 2
fix 1 all nvt temp 3000 3000 0.1
run 500000
unfix 1
fix 1 all nvt temp 3000 300 0.1
run 1000000
undump 1
unfix 1
fix 1 all nvt temp 300 300 0.1
dump 1 all atom 1000 dump2.lammpstrj
thermo_style custom step temp density cpu
run 1000000
write_data new_data.txt