atom_style hybrid meso atomic dimension 2 units si boundary p p p ###### Geometry and mass variable radius equal 1e-4 variable radiusd equal 0.0015 variable rshell equal 0.0016 variable Xmin equal -0.0031 variable Xmax equal 0.0031 variable Ymin equal -0.0031 variable Ymax equal 0.0031 variable Lx equal ${Xmax}-${Xmin} variable Ly equal ${Ymax}-${Ymin} variable dL equal 0.00000075 variable Vtot equal 3.14*${rshell}^2 variable V2 equal 3.14*${radius}^2/2 variable standoff equal 0 variable d equal -0.00021 variable gamma equal -${standoff}*${radius} variable LC equal 2*sqrt(${rshell}^2-${d}^2) variable xlimit equal ${LC}/2 variable theta equal 2*asin(${LC}/(2*${rshell})) variable VC equal ((${rshell}^2)/2)*(${theta}-sin(${theta})) variable V1 equal ${Vtot}-${V2}-${VC} variable Np1 equal 9599019 variable rho0 equal 978.46 variable rho1 equal 1000 variable cl equal 1484 variable m1 equal ${V1}*${rho1}/${Np1} ###### PRESSURE OF THE SYSTEM variable atm equal 101325 variable P equal 500*${atm} variable e1 equal 0 variable h equal 1.30*${dL} variable sigma equal 1*${dL} variable alpha equal 1 variable skin equal 0.3*${h} variable Nout equal 200 variable dt equal 1e-10 region box block ${Xmin} ${Xmax} ${Ymin} ${Ymax} -1e-7 1e-7 units box create_box 3 box lattice hex ${dL} region shellt sphere 0.0 0.0 0.0 ${rshell} side in units box create_atoms 1 region shellt region cilindro sphere 0.0 0.0 0.0 ${radiusd} side in units box set region cilindro type 2 region wall block -${xlimit} ${xlimit} ${d} ${gamma} -1e-7 1e-7 units box set region wall type 1 region walld block ${Xmin} ${Xmax} ${Ymin} ${d} -1e-7 1e-7 units box set region walld type 3 region hole sphere 0.0 0.0 0.0 ${radius} side in units box set region hole type 3 region center block -5e-6 5e-6 -6.2e-7 6.2e-7 -1e-7 1e-7 units box delete_atoms region hole compress yes delete_atoms region walld compress yes delete_atoms region wall compress yes create_atoms 1 region wall group shell type 1 group liquid type 2 mass 1 ${m1} mass 2 ${m1} set type 1 meso/e ${e1} set type 2 meso/e ${e1} set type 1 meso/rho ${rho1} set type 2 meso/rho ${rho1} pair_style hybrid/overlay sph/rhosum 0 sph/taitwater pair_coeff * * sph/rhosum ${ht} pair_coeff 1 1 sph/taitwater ${rho0} ${cl} ${alpha} ${h} pair_coeff 1 2 sph/taitwater ${rho0} ${cl} ${alpha} ${h} pair_coeff 2 2 sph/taitwater ${rho0} ${cl} ${alpha} ${h} compute rhoatom all meso/rho/atom compute avPcenter shell reduce/region center ave c_rhoatom compute ieatom all meso/e/atom compute avEcenter shell reduce/region center ave c_ieatom compute emeso all reduce sum c_ieatom compute ke all ke variable etot equal c_ke+c_emeso dump dump_id all custom ${Nout} "dump.lammpstrj" id type x z y vx vy vz fx fy fz mass c_rhoatom c_ieatom dump_modify dump_id first yes neighbor ${skin} bin thermo ${Nout} thermo_style custom step c_ke c_emeso v_etot c_averagerho c_averageie c_averagtemp c_avPcenter c_avEcenter thermo_modify norm no fix integration_fix fluid meso fix 14 shell meso/stationary timestep ${dt} run 10000