variable            temp equal 298

units               real
dimension           3
boundary            p p p
atom_style          ellipsoid

lattice             sc 150
region              box2 block 0 8 0 8 0 8
create_box          1 box2
create_atoms        1 region box2

set                 type 1 mass 86000
set                 type 1 shape 104.12 104.12 9.62
group               mmt type 1
set                 group mmt quat/random 29898

variable            epsilon equal 580
variable            epsilona equal $(78/v_epsilon) #$(12.37/v_epsilon)
variable            epsilonb equal $(78/v_epsilon) #$(12.37/v_epsilon)
variable            epsilonc equal $(580/v_epsilon) #$(105.99/v_epsilon)

pair_style          gayberne 1 1 2 125
#pair_coeff          1 1 105.99 11. 0.1167 0.1167 1 0.1167 0.1167 1 125
pair_coeff          1 1 ${epsilon} 11. ${epsilona} ${epsilonb} ${epsilonc} ${epsilona} ${epsilonb} ${epsilonc} 125

neighbor            10.0 bin
neigh_modify        delay 0 every 1 check yes #one 500000 page 5000000

variable            dof equal count(mmt)
compute             rot mmt temp/asphere
compute_modify      rot extra/dof ${dof}

thermo              1000
thermo_style        custom step etotal evdwl ke pe temp press vol cpu
thermo_modify       temp rot

variable            ad atom c_diameter[1]/2
variable            bd atom c_diameter[2]/2
variable            cd atom c_diameter[3]/2

compute             q all property/atom quatw quati quatj quatk
compute             diameter all property/atom shapex shapey shapez
dump                1 all custom 1000 test02.dump id type x y z &
                                     c_q[1] c_q[2] c_q[3] c_q[4] &
                                     v_ad v_bd v_cd #c_diameter[1] c_diameter[2] c_diameter[3]
#dump_modify 1 colname c_q[1] quatw colname c_q[2] quati colname c_q[3] quatj colname c_q[4] quatk

velocity            mmt create ${temp} 87287 dist gaussian

timestep            40
fix                 1 mmt nvt/asphere temp ${temp} ${temp} 40000
fix_modify          1 temp rot
run                 500000

write_data          nvt.data

unfix               1

# NPT simulation.
compute temp_trasl  all temp
compute press_trasl all pressure temp_trasl
fix                 3 mmt npt/asphere temp ${temp} ${temp} 4000 iso 1.0 1.0 4000000
compute_modify      3_temp extra/dof ${dof}
fix_modify          3 press press_trasl
run                 1000000
write_data          npt.data

unfix               3