Hi,
I was trying to thermalize my system which has 5 types of atoms ( Cu, Cu, H, Cu and O). initially last two types of atoms have charge while other don’t have any charge. I am using this code for the thermalization:
-----------Initialize simulation-----------------
clear
log copper_box_300k.log
units metal
dimension 3
boundary p p p
atom_style charge
atom_modify map array
atom_modify map array sort 0 0
-------------Create atoms and box-------------------------
read_data main2.R extra/atom/types 2
read_data main1.R add append offset 3 0 0 0 0 shift -0.5 -2.0 100
mass 1 63.546
mass 2 63.546
mass 3 1.008
mass 4 63.546
mass 5 15.999
pair_style comb3 polar_off
pair_coeff * * ffield.comb3 Cu Cu H Cu O
neighbor 0.5 bin
neigh_modify every 20 delay 0 check yes
velocity all create 700 25674 dist gaussian
minimize 1.0e-8 1.0e-8 1000000 1000000
timestep 0.001
reset_timestep 0
thermo 20
fix 1 all npt temp 700 700 0.1 iso 0.0 0.0 10
fix 3 all momentum 1 linear 1 1 1
fix 4 all qeq/comb 20 0.0001
write_data Cu34.R
run 500
print “Done”
When I am running this in lammps it shows the the E_pair, Total Energy and Pressure as NaN and terminates the program saying “Bad termination of one of your application process”. Can you please help me on this purpose?