# gpu package newton off package gpu force/neigh 0 0 1 #package cuda gpu/node 1 boundary p f p units metal atom_style atomic # geometry read_data data.pos #read_restart Restart.eq change_box all y final -100 400 units box #EAM potential pair_style eam/alloy pair_coeff * * ZrCuAl.eam Cu Zr neighbor 2.0 nsq neigh_modify every 10 delay 0 check yes # seed or variables variable seed equal 7758 variable temp0 equal 700 variable temp1 equal 700 variable tstep equal 2e-3 variable Tdamp equal "v_tstep * 500" # 500 variable Pdamp equal "v_tstep * 1000" # 1000 # deform rate variable deformrate equal 1e8 variable drate equal "v_deformrate * -1e-12" variable maxstrain equal 0.2 variable runstep equal "v_maxstrain / v_drate / v_tstep * -1" variable l0 equal "543.56565" variable strain equal "(lz - v_l0) / v_l0" # initialize reset_timestep 0 timestep ${tstep} # compute compute 1 all pe/atom compute KE all ke/atom # fix fix 2 all nve restart 10000 restart.one restart.two # 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 thermo_style custom step temp pe ke vol pxx pyy pzz pxy pyz pxz lx ly lz v_strain thermo 10 # output CFG for AtomEye dump 1 all atom 10000 dump.lammpstrj shell mkdir CFG shell cd CFG dump 2 all cfg 10000 dump.compre_*.cfg id type xs ys zs c_KE c_1 dump_modify 2 element Cu Zr dump_modify 2 sort id #fix 1 all langevin 50 50 ${Tdamp} ${seed} tally yes zero yes fix DEFORM all deform 1 z erate ${drate} remap x units box run 1000000 write_restart Restart.final