## 3d Lennard-Jones melt units metal atom_style dpd boundary p p p lattice fcc 5.39 region box block 0 6 0 6 0 6 create_box 1 box create_atoms 1 box mass 1 39.948 pair_style lj/cut 13.0 pair_coeff 1 1 0.010324 3.405 velocity all create 90.0 87287 timestep 0.002 thermo 1 # ------------- Equilibration and thermalisation ---------------- fix NPT all npt 90 90 10 xyz 0.0 0.0 100.0 drag 0.2 run 100 unfix NPT # --------------- Equilibration in nve ----------------- fix NVE all nve run 100 # -------------- Flux calculation in nve --------------- #read_restart rstrt_1 reset_timestep 0 compute myPE all pe/atom pair compute flux all heat/flux myPE log flux.log compute PE all pe/atom compute KE all ke/atom variable CX atom (vx[]*(c_KE[]+c_PE[])) compute Jcx all reduce sum v_CX variable CY atom (vy[]*(c_KE[]+c_PE[])) compute Jcy all reduce sum v_CY variable CZ atom (vz[]*(c_KE[]+c_PE[])) compute Jcz all reduce sum v_CZ compute SA all stress/atom virial # J_x = S_xx*V_x + S_xy*V_y + S_xz*V_z variable VX atom -(c_SA[][1]*vx[]+c_SA[][4]*vy[]+c_SA[][5]*vz[])/1.6021765e6 compute Jvx all reduce sum v_VX # J_y = S_yx*V_x + S_yy*V_y + S_yz*V_z, yx=xy variable VY atom -(c_SA[][4]*vx[]+c_SA[][2]*vy[]+c_SA[][6]*vz[])/1.6021765e6 compute Jvy all reduce sum v_VY # J_z = S_zx*V_x + S_zy*V_y + S_zz*V_z, yx=xy variable VZ atom -(c_SA[][5]*vx[]+c_SA[][6]*vy[]+c_SA[][3]*vz[])/1.6021765e6 compute Jvz all reduce sum v_VZ variable Jx equal (c_Jcx+c_Jvx) variable Jy equal (c_Jcy+c_Jvy) variable Jz equal (c_Jcz+c_Jvz) thermo_style custom step temp press etotal pe c_flux[1] c_flux[2] c_flux[3] v_Jx v_Jy v_Jz vol restart 1000 rstrt_1 rstrt_2 run 20