# LJ Argon Slit Pore ### VARIABLE DEFINITIONS *** variable NUMATOMS equal 1000 variable x_halflength equal 210 variable y_halflength equal 210 variable z_halflength equal 5.0 variable MTemp equal 40 variable PRODSTEPS equal 50 ### INITIALIZATION *** units metal dimension 3 newton on boundary p p f atom_style atomic region SimBox block -${x_halflength} ${x_halflength} -${y_halflength} ${y_halflength} -${z_halflength} ${z_halflength} units box create_box 1 SimBox region 1 block -190 190 -190 190 -0.5 0.5 units box create_atoms 1 random ${NUMATOMS} 12345 1 pair_style zero 17.025 pair_coeff 1 1 17.025 mass 1 39.95 group ARGON type 1 fix ljwalls all wall/lj1043 zlo EDGE 0.1 5.0 20.0 zhi EDGE 0.1 5.0 20.0 compute VIRIAL all pressure NULL virial ### SIMULATION SETUP ### neighbor 1.5 bin run_style verlet ### MINIMIZE ENERGY ### dump 1 all xyz 1 movieJMM.xyz dump 2 all custom 1 forces.dat id type fx fy fz min_style cg minimize 2.0e-3 2e-3 10 1000 ### PRODUCTION PHASE ### timestep 0.002 run 0 velocity all create ${MTemp} 811436 dist gaussian reset_timestep 0 fix NVE all nve thermo_style custom step temp epair emol etotal press c_VIRIAL thermo 1 dump_modify 1 every 1 label loop variable a loop 5 run 10 velocity all create ${MTemp} 811436 dist gaussian next a jump in.NVEwallCheck2 loop run ${PRODSTEPS}