units           lj
atom_style full
dimension  3
neighbor        0.5 bin
neigh_modify    every 1 delay 3 check yes
atom_modify sort 0 0
boundary p p p

read_data SingPart.dat

group sample type 1
velocity all create 1.0 482748 dist uniform

thermo 50
thermo_style one
timestep	0.01

pair_style none

fix 1 all langevin 1.0 1.0 1.0 12345
fix 2 all nve

compute 1 sample msd

variable msd equal c_1[4]
variable ts equal 0.01*step
variable xx equal xcm(sample,x)
variable yy equal xcm(sample,y)
variable zz equal xcm(sample,z)

fix 3 all print 5 "${ts} ${msd}"  file SingPart.msd screen no
fix 4 all print 5 "${ts} ${xx} ${yy} ${zz}" file SingPart.xyz screen no

dump 1 all atom 5 SingPart.atom
dump_modify 1 image yes scale yes flush yes

dump 2 sample custom 5 sample.atom id xu yu zu
dump_modify 1 image yes scale yes flush yes

restart 5  SingPart.r1 SingPart.r2


run 100000