#Input file for production run of binary mixture with 2 types of nanoparticles

units              lj
atom_style         full
neighbor           1 multi
neigh_modify       page 10000000 one 20000
comm_modify        mode multi vel yes
boundary           f p p

#Need to define the arrangement of processors due to the existence of liquid vapor interface along x-direction. 
processors         * * *
pair_style         hybrid/overlay colloid 7.0 dpd/tstat 1.0 1.0 3.0 34397
bond_style         fene 

read_data          binary_150_equi.data

group              solvent type 1 2
group              dimers type 1
group              monomers type 2
group              nanoparticles type 3 4
group              nano_type_1 type 3
group              nano_type_2 type 4

#150.0 indicates stronger couplings and 100.0 indicates normal couplings. 
#additional hybrid potential dpd_tstat serves as thermostat on solvent atoms.
pair_coeff         1 1 colloid 144.0 1.0 0.0 0.0 3.0
pair_coeff         1 2 colloid 144.0 1.0 0.0 0.0 3.0
pair_coeff         2 2 colloid 144.0 1.0 0.0 0.0 3.0
pair_coeff         3 3 colloid 39.48 1.0 5.0 5.0 5.59504
pair_coeff         1 3 colloid 150.0 1.0 0.0 5.0 6.5
pair_coeff         2 3 colloid 100.0 1.0 0.0 5.0 6.5
pair_coeff         4 4 colloid 39.48 1.0 5.0 5.0 5.59504
pair_coeff         1 4 colloid 100.0 1.0 0.0 5.0 6.5
pair_coeff         2 4 colloid 150.0 1.0 0.0 5.0 6.5
pair_coeff         3 4 colloid 39.48 1.0 5.0 5.0 5.59504       
pair_coeff         1*2 1*2 dpd/tstat 0.05 3.0
bond_coeff         1 30 1.5 1.0 1.0  
special_bonds      lj 0.0 1.0 1.0

timestep	   0.01

#evaporation
region             r1 block 217 237 EDGE EDGE EDGE EDGE units box 
fix                e1 solvent evaporate 100 100000 r1 90853 molecule yes 

fix                1 all nve
fix                2 all balance 100000 1.02 shift x 10 1.06
fix                3 solvent wall/lj93 xlo -50 2.0 1.0 3.0 units box
fix                4 solvent wall/lj93 xhi 237 2.0 1.0 0.85837 units box
fix                5 nanoparticles wall/lj93 xlo -50 2.0 2.5 2.1459355 units box 
fix                6 nanoparticles wall/lj93 xhi 237 2.0 2.5 2.1459355 units box

thermo             1000
thermo_style       custom step atoms temp pe etotal xlo xhi press
thermo_modify      flush yes
 
dump               1 all atom 100000 dump_nano_run_weak_150.dump
dump               2 nanoparticles atom 100000 dump_NPs_run_weak_150.dump
restart            10000000 restart_nano_equi_weak_150.data

run                100000000