units si boundary p p p atom_style atomic comm_modify vel yes cutoff 5.0 neighbor 1.5 bin variable rc equal 1.0 variable Ns equal 10000 variable dt equal 0.05 variable kB equal 1.381e-23 variable T equal 1.0/${kB} variable gamma equal 4.5 variable seed equal 1234 variable fname index dpd.data read_data ${fname} shell mkdir Dump dump 1 all xyz 100 Dump/dump_*.xyz pair_style dpd ${T} ${rc} ${seed} pair_coeff * * 25 ${gamma} ${rc} variable TEMP equal ${kB}*temp thermo 100 thermo_style custom step temp v_TEMP press etotal shell mkdir Dump dump 1 all xyz 100 Dump/dump_*.xyz velocity all create ${T} ${seed} mom yes rot yes dist gaussian timestep ${dt} fix 1 all nve run ${Ns}