Dear Lammps users:
I’m using reaxff to simulate MgO bulk in high tempreture. When I used dump dump_traj all custom 1000 md.lammpstrj id type x y z q element command to output the trajectory, somehow all atoms in the trajectory file turned out to be carbon (which are supposed to be Mg or O).
Here is my input file:
# basic settings
units real
dimension 3
processors * * *
boundary f f f
atom_style full
read_data MgO.data
# Outer Wall
fix xwalls_out all wall/reflect xlo EDGE xhi EDGE
fix ywalls_out all wall/reflect ylo EDGE yhi EDGE
fix zwalls_out all wall/reflect zlo EDGE zhi EDGE
# potential
pair_style reaxff NULL
pair_coeff * * MgO.ff Mg O
fix q all qeq/reax 1 0.0 10.0 1e-6 reaxff
# md parameters
neighbor 4 bin
neigh_modify every 5 delay 0 check yes
fix BALANCE all balance 1000 1.2 shift xyz 20 1.2 out balance.log
minimize 1.0e-4 1.0e-6 100 1000
velocity all create 2300.0 48459
# outputs
thermo 1000
thermo_style custom step atoms temp pe press cpu cpuremain
dump dump_traj all custom 1000 md.lammpstrj id type x y z q element
reset_timestep 0
timestep 0.0005 #0.5fs
timer sync
fix NVT all nvt temp 2300 2300 10
run 500000
Many thanks in advance for helping me with my problem!