echo both log ../DEM/log.liggghts thermo_log ../DEM/post/thermo.txt atom_style sphere atom_modify map array communicate single vel yes boundary p f f newton off units micro # read particles from list read_data ../list_particles_40.txt region reg block 0 5000 -50 50 -10 1000 units box #create_box 2 reg group flow_par region reg neighbor 1 bin neigh_modify delay 0 neigh_modify exclude type 2 2 # Material properties required for granular pair styles fix m1 all property/global youngsModulus peratomtype 88.00e5 88.00e5 fix m2 all property/global poissonsRatio peratomtype 0.3 0.3 fix m3 all property/global coefficientRestitution peratomtypepair 2 1 0.8 0.8 1 fix m4 all property/global coefficientFriction peratomtypepair 2 1 0.05 0.05 1 # characteristicVelocity related to stiffness in GranModelHertz fix m5 all property/global characteristicVelocity scalar 0.014 fix m6 all property/global coefficientRollingFriction peratomtypepair 2 1 0.05 0.05 1 fix m7 all property/global cohesionEnergyDensity peratomtypepair 2 1.4e-2 1.4e-2 1.4e-2 1.4e-2 # insert particle #create_atoms 1 single 1000 0 10 #create_atoms 1 single 1000 -40 20 #create_atoms 1 single 1000 -20 80 #create_atoms 1 single 1000 20 200 #create_atoms 1 single 1000 40 40 group g_feed type 1 #set group g_feed diameter 5 density 6 # insert membrane as particles region membrane block 0 5000 -50 50 -5 1 lattice sc 6 origin 0.0 0.0 0.7325 orient x 1 1 0 orient y -1 1 0 create_atoms 2 region membrane #group g_membrane region membrane group g_membrane type 2 set group g_membrane diameter 5 density 6 # colloid cutoff yukawa/colloid kappa cutoff pair_style hybrid/overlay colloid_cut 5.1 yukawa/colloid 840.08 5.1 gran model hertz tangential history cohesion sjkr rolling_friction cdt # colloid A sigma d1 d2 pair_coeff * * colloid_cut 10e-4 0 5 5 6.1 0.0005 # yukawa A pair_coeff * * yukawa/colloid 9e2 # gran pair_coeff * * gran # timestep, gravity timestep 0.00025 fix gravi flow_par gravity 0.00000981 vector 0.0 0.0 -1.0 # cfd coupling fix cfd all couple/cfd couple_every 100 mpi fix cfd2 all couple/cfd/force variable vx equal vx[1] variable vy equal vy[1] variable vz equal vz[1] variable time equal step*dt fix extra all print 100 "${time} ${vx} ${vy} ${vz}" file ../DEM/post/velocity.txt title "#" screen no # apply nve integration to all particles that are inserted as single particles fix integr all nve/sphere #fix ctg all check/timestep/gran 10 0.01 0.01 #----------------------------- # center of mass compute centerOfMass all com #compute total dragforce compute dragtotal all reduce sum f_dragforce[1] f_dragforce[2] f_dragforce[3] #----------------------------- # fix position of membrane particles fix 2 g_membrane freeze # screen output compute rke all erotate/sphere thermo_style custom step atoms ke c_rke vol c_centerOfMass[1] c_dragtotal[1] c_dragtotal[2] thermo 1000 thermo_modify lost ignore norm no compute_modify thermo_temp dynamic yes # insert the first particles so that dump is not empty run 1 dump dmp all custom 40000 ../DEM/post/dump*.liggghts_run id type x y z ix iy iz vx vy vz fx fy fz omegax omegay omegaz radius #dump dmp all custom 1 ../DEM/post/dump*.liggghts_run id type x y z ix iy iz vx vy vz fx fy fz omegax omegay omegaz radius dump_modify dmp sort id #write_restart restart #run 10 upto