Hi Dear
I run the following simulation in the lammps, but I meet this answer: “1.#QNAN”.
I found this answer is for “fix nvt”, because when I use “fix nve” the answere is logical. Please guide me what is my mistake in following simulation?
units real
boundary p p p
atom_style molecular
bond_style harmonic
angle_style cosine/squared
dihedral_style charmm
read_data vinyl.txt # a polymer chain
pair_style lj/cut 10.5
pair_coeff 1 1 0.1094 3.816 10.5
pair_coeff 2 2 0.0860 3.816 10.5
pair_coeff 3 3 0.2104 3.442 10.5
pair_coeff 4 4 0.2100 3.3224 10.5
pair_coeff 5 5 0.0157 2.974 10.5
pair_coeff 6 6 0.0150 2.918 10.5
pair_coeff 1 2 0.09699 3.816 10.5
pair_coeff 1 3 0.15171 3.629 10.5
pair_coeff 1 4 0.15157 3.5692 10.5
pair_coeff 1 5 0.04144 3.395 10.5
pair_coeff 1 6 0.04051 3.367 10.5
pair_coeff 2 3 0.1345 3.629 10.5
pair_coeff 2 4 0.1344 3.5692 10.5
pair_coeff 2 5 0.03675 3.395 10.5
pair_coeff 2 6 0.03591 3.367 10.5
pair_coeff 3 4 0.2102 3.3822 10.5
pair_coeff 3 5 0.0574 3.208 10.5
pair_coeff 3 6 0.05618 3.18 10.5
pair_coeff 4 5 0.0574 3.1482 10.5
pair_coeff 4 6 0.0561 3.1202 10.5
pair_coeff 5 6 0.01534 2.946 10.5
pair_coeff * 7 0 3.00 10.5
Equilibration ( at 300 K)
velocity all create 300.0 1231
fix equi1 all nvt temp 300 300 0.01
thermo_style custom step temp
thermo 1
timestep 1
run 10