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lammpsÈí¼þÎÞ·¨dump³öcfg/customÎļþ ÒÑÓÐ1È˲ÎÓë
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inÎļþÈçÏ£º # FeNi units metal boundary p p p atom_style atomic #variable i loop 5 #variable x equal 300# read_data FeNi.lammps pair_style eam/alloy pair_coeff * * FeCuNi.eam.alloy Fe Ni timestep 0.002 thermo 100 neighbor 2.0 bin neigh_modify every 1 delay 0 check yes compute 3 all pe/atom compute 4 all ke/atom compute 5 all coord/atom 3.0 velocity all create 2.5 17287 dist gaussian variable N equal step variable Ep equal pe variable Etotal equal etotal variable T equal temp #variable Press equal press #variable V equal vol variable K equal ke #velocity all create 2.5 825577 dist gaussian #timestep 0.002 thermo_style custom step temp etotal ke pe #dump 1 all xyz 1000 dump.xyz #dump 2 all custom 1000 dump.lammpstrj id type x y z c_3 c_4 #thermo 1000 #compute 3 all pe/atom #compute 4 all ke/atom #compute 5 all coord/atom 3.0 #dump 1 all custom 200 dump_*.lammpstrj id type xs ys zs c_3 c_4 c_5 #dump 1 all cfg 100 a*.cfg mass type xs ys zs #run 2000 dump 1 all cfg 100 layer*.cfg mass type xs ys zs run 2000 #fix 1 all nvt temp 2.5 2.5 0.2 #run 4000 #unfix 1 #fix 2 all npt temp 2.5 300 0.2 iso 0 0 10 #run 4000 #unfix 2 #fix extra all print 200 "${N} ${T} ${Etotal} ${Ep} ${K} " append data #fix 3 all nvt temp 300 300 0.2 #run 2000 #unfix 3 #unfix extra clear #next i #jump in.heating |
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