# LAMMPS input file for binary mixture
# 23/05/17
clear
units              si
dimension          3
boundary           p p p
atom_style         atomic

comm_modify        vel yes cutoff 5.0
#neigh_modify       one 10000 # page 100000 every 1
neighbor           1.0 bin

variable           rc equal 1.0
variable           Ns equal 3000
variable           dt equal 0.05
variable           kB equal 1.381e-23
variable           T equal 1.0/${kB}
variable           gamma equal 10.5
variable           seed equal 1234
variable           fname index binmixt.data

read_data          ${fname}

pair_style         hybrid/overlay dpd ${T} ${rc} ${seed} dpd/tstat ${T} ${T} ${rc} ${seed}
pair_coeff         * * dpd 25.0 ${gamma} ${rc}
pair_coeff         * * dpd/tstat ${gamma} ${rc}

shell              mkdir Dump
shell              cd Dump
dump               1 all xyz 200 dump_*.xyz

velocity           all create ${T} ${seed}
reset_timestep     0
timestep           ${dt}
fix                1 all nve

variable           TEMP equal ${kB}*temp  # can use v_TEMP only when temp used as well
thermo             100
thermo_style       custom step temp v_TEMP press
run                ${Ns}

thermo             1
compute            MSD all msd
compute            VACF all vacf
thermo_style       custom step temp v_TEMP c_MSD[4] c_VACF[1] c_VACF[2] c_VACF[3]
run                100

print              "All done."