# 3d Al-Ni Multilayer simulation read_restart 2004-AlNi-sample # EAM potentials pair_style eam/alloy pair_coeff * * NiAl.eam.alloy Al Ni # define groups region move block 0 52.91520 0 52.91520 4.07040 77.88032 units box group mobile region move region left block 0 52.91520 0 52.91520 4.07040 8.14080 units box region right block 0 52.91520 0 52.91520 74.35264 77.88032 units box group lreservoir region left group rreservoir region right #define variables variable s equal step variable t equal temp variable v equal vol variable p equal press reset_timestep 0 # initial velocities timestep 0.003 thermo_style custom step temp pe etotal press vol thermo 5000 compute_modify t dynamic yes dump mydump all custom 500 Al-Ni-NPH.dumpfeb26-16 id type x y z fix 9 all print 500 "$s $t $v $p " file tempvol-feb26-16.txt title "feb26-16 timestep=0.003 run-set both-run same type" fix 0 mobile npt temp 300 600 2 aniso 0 0 2 run 30000 unfix 0 fix 1 mobile npt temp 600 800 2 aniso 0 0 2 run 200000 every 10000 & "group lreservoir delete" & "group rreservoir delete" & "group lreservoir region left" & "set group lreservoir type 1" & "group rreservoir region right" & "set group rreservoir type 2" unfix 1 #every 5000 & # "group lreservoir delete" & # "group rreservoir delete" & # "group lreservoir region left" & # "set group lreservoir type 1" & # "group rreservoir region right" & # "set group rreservoir type 2" #fix 1 mobile npt temp 650 1050 20 iso 0 0 20 drag 20 #run 500000 every 5000 & # "group lreservoir delete" & # "group rreservoir delete" & # "group lreservoir region left" & # "set group lreservoir type 1" & # "group rreservoir region right" & # "set group rreservoir type 2" #unfix 1 #fix 2 mobile npt temp 1750 1750 2 aniso 0 0 2 #run 8000000 every 5000 & # "group lreservoir delete" & # "group rreservoir delete" & # "group lreservoir region left" & # "set group lreservoir type 1" & # "group rreservoir region right" & # "set group rreservoir type 2" #unfix 2 #fix 5 mobile nph iso 0 0 200 drag 200 #run 5000000 every 5000 & # "group lreservoir delete" & # "group rreservoir delete" & # "group lreservoir region left" & # "set group lreservoir type 1" & # "group rreservoir region right" & # "set group rreservoir type 2" #unfix 5 unfix 9