clear units metal atom_style atomic atom_modify map array sort 0 0.0 boundary p p p newton on variable tempTarget equal 300.0 variable ener equal etotal variable u uloop 31 #read_data ED-W-SIA100.55.data #W-ED-NEB-last-data.$u #W_ED_SIA_5nm.data read_restart restart.dat.$u.100000 #restart.dat.11850000 region upper block INF INF 179 INF INF INF units box side in region lower block INF INF INF 1 INF INF units box side in region boundary union 2 upper lower group upper region upper group lower region lower group loop id 28203 28204 28205 28206 31586 31587 31588 31589 31590 31630 35212 35213 35214 35215 35216 35219 35223 35227 35231 35265 39033 39035 39037 39039 39041 39043 39044 39045 39080 39081 39082 39083 39084 39085 39086 39087 39088 39089 39090 39091 39092 39093 39094 39095 39096 39097 39098 39099 43175 43177 43179 43181 43183 43185 43187 194739 219217 219219 219221 219223 219225 219227 219229 219231 221799 221863 221864 221865 221866 221867 221868 221869 221870 221871 221872 221873 221874 221875 221876 221877 221878 221879 221880 221881 221882 221883 221884 221885 221886 221938 221939 221940 221942 221944 221946 221948 221950 221952 224249 224293 224294 224295 224296 224297 224298 224301 224305 224309 224313 224317 224320 224321 224322 224323 224324 224370 224372 226441 226480 226481 226482 226483 226484 226507 226508 226509 226510 226511 226550 228394 228428 228429 228430 228431 228432 228455 228456 228457 228458 228459 228492 230111 230142 230165 230166 230167 230168 230169 230196 231593 231637 231638 231639 231640 231641 232833 232861 232864 232865 232866 232867 232868 232869 233863 233864 233865 233866 233889 group boundary region boundary group fixed union loop boundary group bulk subtract all fixed region dislo block INF INF 50.0 130.0 INF INF units box group dislo region dislo pair_style eam/alloy pair_coeff * * WHfff.eam.alloy W H fix 2 upper setforce 0.0 0.0 0.0 fix 3 lower setforce 0.0 0.0 0.0 fix 4 loop setforce 0.0 0.0 0.0 thermo_modify flush yes timestep 0.002 compute potene all pe/atom compute kiene all ke/atom compute pre all stress/atom NULL thermo 1000 thermo_style custom step temp ke pe etotal press pxx pyy pzz pxy pxz pyz ly lx lz xy xz yz dump OUT1 all custom 10000 ED-W-SIA-MIN-INI.* id type x y z fx fy fz c_potene c_kiene vx vy vz c_pre[1] c_pre[2] c_pre[3] min_style quickmin min_modify dmax 1.0e-3 line quadratic fix NEBF dislo neb 1.0 restart 50000 restart.dat.$u undump OUT1 #reset_timestep 0 dump OUT1 all custom 20000 ED-W-SIA100-NEB.$u id type x y z fx fy fz c_potene c_kiene vx vy vz c_pre[1] c_pre[2] c_pre[3] neb 0.0 1e-4 1000000 1000000 100 none #neb 0.0 1e-4 1000000 1000000 100 final ED-W-SIA-55.neb