newton          on
log             cnt.log
echo            both
units           metal
lattice         sc 1.0
boundary        p p fs
neighbor        1.0 bin
neigh_modify    every 5 delay 0 check yes

atom_style      cnt
#cut, RT, STRMode, BendingMode, STRParams, YMType, TPMType, TPMSSTP.xrs, TPMA.xrs
pair_style      cnt/cnt 45.0 6.785 1 0 3 0 0 ../../../potentials/TPMSSTP.xrs ../../../potentials/TPMA.xrs
read_data       TMDSample.init
pair_coeff      * *

velocity        all create 600.0 2019
timestep        0.010
fix             1 all nve
#fix             1 all nvt temp 300.0 300.0 1.0
thermo_modify   flush yes
thermo          1
reset_timestep  0

compute         Es all cnt/Es
compute         Eb all cnt/Eb
compute         Et all cnt/Et
compute         Ek all ke/atom
compute         Es_tot all cnt/Es_tot
compute         Eb_tot all cnt/Eb_tot
compute         Et_tot all cnt/Et_tot
compute         Ep_tot all pe
compute         Ek_tot all ke
variable        time_ equal time
variable        Ep_ equal c_Ep_tot
variable        Ek_ equal c_Ek_tot
variable        Etot_ equal v_Ek_+v_Ep_
variable        Es_ equal c_Es_tot
variable        Eb_ equal c_Eb_tot
variable        Et_ equal c_Et_tot

dump            out_dump all custom 50 config_E.dump id type x y z c_Es c_Eb c_Et c_Ek ix iy iz
fix             out_info all print 10 "${time_} ${Etot_} ${Ek_} ${Ep_} ${Es_} ${Eb_} ${Et_}" file "E.txt" screen no

run             50
write_data      system_E.data