Steve Plimpton:
hello! I am a newer,this is my relaxation’s program:
#Lammps Graphene Test
boundary s s s
units metal
atom_style atomic
neighbor 2.0 nsq
neigh_modify delay 1
########################### create geometry ############################
read_data data.newgra
#potentials
pair_style airebo 3.0
pair_coeff * * CH.airebo C
thermo 100
timestep 0.001
min_style sd
minimize 1.0e-12 1.0e-12 1000 1000
velocity all create 0.01 4928459 dist gaussian units box
fix 1 all nvt temp 0.01 0.01 0.1
thermo_style custom step temp etotal v_avepress pxx pyy pzz lx ly lz vol pe ke
dump 1 all atom 3000 dump.init.lammpstrj
run 30000
It’s phenomenon is strange,The result is the edge of ups and downs, internal isn’t ups and downs. even through, I change step ,velocity, or sum of steps in turn, The result is the same as the previous phenomenon. can you please clarify what is the reason behind this?