Hi:
I have some problems when I calculated the viscosity of water using LAMMP.
The following is my input file.
– units real
atom_style full
pair_style lj/cut/coul/cut 10.0 12.0
pair_modify shift yes mix arithmetic
#kspace_style pppm 1.0e-4
#special_bonds amber
bond_style harmonic
angle_style harmonic
read_data lammps.data
replicate 1 1 1
minimize 0 1.0e-18 10000 1000
neighbor 2.0 bin
neigh_modify delay 5
timestep 1e-2
thermo_style custom step temp epair vol
velocity all create 300.0 892348 mom yes dist gaussian
fix 3 all shake 0.00001 200 0 b 1 a 1
fix 2 all nve
fix visc all viscosity 200 x z 40
#fix f1 all ave/spatial 100 10 1000 z lower 0.05 vx file tmp.profile units reduced
thermo_style custom step temp epair etotal f_visc
thermo 200
thermo_modify flush yes
run 20000
timestep 1e-1
run 20000
timestep 5e-1
run_style respa 2 20 bond 1 angle 1 pair 2
run 20000
reset_timestep 0
dump 1 all xyz 100 dump.xyz
timestep 1
run_style respa 2 20 bond 1 angle 1 pair 2
run 300000
However, several steps, the job break down, the last several lines in the output are:
Memory usage per processor = 11.8421 Mbytes
Step Temp E_pair TotEng visc
26 450.07504 -10008.397 -7326.5618 0
Any help would be appreciated!
Best Wishes
Sincerely Yours
Hong-bin Xie