in.dpd-omp
dfb10b93110dlammm-master

in.dpd-omp
View Options


			units lj
			neighbor 2.5 bin
			neigh_modify every 1 delay 0 check yes page 2000000
			atom_style atomic

			pair_style soft/omp 1.12246
			special_bonds lj/coul 1.0 1.0 1.0

			read_data data.dpd

			variable prefactor equal 1.0+elapsed*(60.0-1.0)/1000
			pair_coeff * * 0.0 1.12246

			# start with all velocities = 0
			velocity all zero linear

			timestep 0.02
			communicate single vel yes

			# integration ensemble
			fix 1 all nve
			# thermostat
			fix 2 all temp/rescale 1 0.0 1.0 0.01 1.0
			# grow soft interaction potential
			fix 3 all adapt 1 pair soft/omp a * * prefactor

			# output thermodynamic data
			thermo_style custom step temp etotal evdwl v_prefactor
			thermo 100

			run 1000
			unfix 1
			unfix 2
			unfix 3
			variable prefactor equal 60.0
			reset_timestep 0

			#----------------------------------------------------------------------------#

			#set DPD pair coefficients
			pair_style dpd/omp 1.0 3.0 34387
			pair_coeff 1 1 78.0 4.5 1.0
			pair_coeff 1 2 50.0 4.5 1.0
			pair_coeff 2 2 78.0 4.5 1.0

			fix 3 all nve

			thermo_style custom step temp etotal evdwl
			thermo 100
			run 2000