units metal dimension 3 atom_style atomic boundary p p p neighbor 2.0 bin read_data data.Hg.dp.N1000.lxlz.d13.69.relaxed pair_style hgnodd 9.0 # cutoff pair_coeff 1 1 8.2464E13 1.97475E-2 8.40841E-5 -2.58717E-8 12.48 0.44 3.56 235.0 # itype, jtype, A0, a0, a1, a2, alpha, beta, R0, T fix 1 all nve velocity all create 235.0 4928459 rot yes dist gaussian fix 2 all temp/rescale 100 235.0 235.0 10.0 1.0 compute my_pres all pressure 2_temp timestep 0.001 thermo_style custom step pe ke etotal c_my_pres #c_1 v_ptot v_press v_pp # Thermolize thermo 10 run 2000001 compute peratom all stress/atom 2_temp variable ptotatom atom -(c_peratom[1]+c_peratom[2]+c_peratom[3])/(3*vol) variable dgamma atom c_peratom[3]-(c_peratom[1]+c_peratom[2])/2.0 fix 3 all ave/spatial 10 600000 8000000 z 0 0.1 v_ptotatom v_dgamma units box norm all file press_prof fix 4 all ave/spatial 10 600000 8000000 z 0 0.1 density/number units box norm all file dens_prof compute tz all temp/profile 0 0 1 z 1000 out bin fix 5 all ave/time 10 600000 8000000 c_tz mode vector file temp_prof # Run a simulation dump 1 all custom 10 coordinates id x y z vx vy vz run 6000000 #compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] #variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) #compute ptot all reduce sum v_ptotatom #variable pp equal c_ptot/(3*vol)