I have conversion ratio as

Temperature T* T* X 2.5173 x 10^4 K

Length r* r* x 0.20951 nm

(sigma = 0.20951 nm)

Mass M M* x 28.06

Time t* t* x 7.66 x 10^-14 s

t* x 7.66 x 10^-5 ns

Diffusion coefficient

D* D*sigma^2/tau = D* x .005730345 cm^2/s

Density rho* rho* x 0.1087391 atoms/Angstrom^3

rho* x 5.0517 gm/cm^3

in unit lj lammps script is

**////////**********

#script for lj potential

#—initialization—

units lj

dimension 3

boundary p p p

atom_style atomic

lattice fcc 0.3

region box block 0 5 0 5 0 5

create_box 1 box

create_atoms 1 box

mass 1 1.0

velocity all create 1.0 45454

#—system potential—

pair_style lj/cut 2.5

pair_coeff 1 1 1.0 1.0 2.5

neighbor 0.3 bin

neigh_modify every 1 delay 0 check yes

#—variables—

compute myTemp all temp

compute myVir all pressure myTemp

variable curstep equal step

variable curT equal temp

variable curP equal (c_myVir[1]+c_myVir[2]+c_myVir[3])/3.0

variable curPE equal pe

variable curKE equal ke

variable curE equal etotal

variable curV equal vol

variable curH equal enthalpy

thermo_style custom step temp press pe ke etotal vol enthalpy

thermo 100

fix myData all print 1 “{curstep} {curT} {curP} {curPE} {curKE} {curE} {curV} {curH}” screen no file ljReduced1.dat title “#Step Temp Pres PE KE TotlE Vol Enthalpy”

#—run—

timestep 0.005

fix 1 all nvt temp 1.0 1.0 1.0

run 5000

**////////**********

And in metal unit after multiplying conversion ratio lammps script

**////////**********

#script for lj potential

#—initialization—

units metal

dimension 3

boundary p p p

atom_style atomic

lattice fcc 1.46457

variable lencon equal 2.0951

variable engcon equal 2.1683

variable timeCon equal 0.005*7.53e-14

region box block 0 10.4755 0 10.4755 0 10.4755

create_box 1 box

create_atoms 1 box

mass 1 28.06

velocity all create 25163 454543

#—system potential—

pair_style lj/cut 5.23775

pair_coeff 1 1 2.0951 2.1683 5.23775

neighbor 0.62853 bin

neigh_modify every 1 delay 0 check yes

#—variables—

compute myTemp all temp

compute myVir all pressure myTemp

variable curstep equal step

variable curT equal temp

variable curP equal (c_myVir[1]+c_myVir[2]+c_myVir[3])/3.0

variable curPE equal pe

variable curKE equal ke

variable curE equal etotal

variable curV equal vol

variable curH equal enthalpy

thermo_style custom step temp press pe ke etotal vol enthalpy

thermo 100

fix myData all print 1 “{curstep} {curT} {curP} {curPE} {curKE} {curE} {curV} {curH}” screen no file ljMetal1.dat title “#Step Temp Pres PE KE TotlE Vol Enthalpy”

#—run—

timestep 7.53e-14

fix 1 all nvt temp 25163.0 25163.0 1.0

run 5000

**////////**********

But both results are far from equal ,These conversion ratios are correct for silicon.