1# 3d EAM surface for global HD 2 3# nearest neighbor distance = a * sqrt(2)/2 = 2.77 Angs for Pt with a = 3.92 4# hop event on (100) surface is same distance 5# exchange event is 2 atoms moving same distance 6 7variable Tequil index 500.0 8variable Vmax index 0.5 9variable qfactor index 0.3 10variable cutbond index 3.2 11variable cutevent index 1.1 12variable steps index 100000 13variable nevent index 1000 14variable zoom index 1.8 15variable seed index 826626413 16variable tol index 1.0e-15 17 18units metal 19atom_style atomic 20atom_modify map array 21boundary p p p 22 23lattice fcc 3.92 24region box block 0 6 0 6 0 4 25create_box 3 box 26create_atoms 1 box 27 28mass * 1.0 29 30change_box all z final -0.1 5.0 boundary p p f 31create_atoms 2 single 3.5 3.5 4 32 33# define frozen substrate and mobile atoms 34 35group adatom type 2 36region base block INF INF INF INF 0 1.8 37set region base type 3 38group base type 3 39group mobile type 1 2 40 41# pair style 42 43pair_style eam/alloy 44pair_coeff * * ptvoterlammps.eam Pt Pt Pt 45 46neighbor 0.5 bin 47neigh_modify every 1 delay 5 check yes 48 49fix 1 mobile nve 50fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 ${seed} zero yes 51 52timestep 0.005 53 54compute tmobile mobile temp 55 56thermo 100 57thermo_modify temp tmobile 58 59# thermal equilibration 60 61run 1000 62reset_timestep 0 63 64# pin base so will not move during quenches 65 66fix freeze base setforce 0.0 0.0 0.0 67 68# event detection 69 70compute event all event/displace ${cutevent} 71 72# hyper/global 73 74fix HG mobile hyper/global ${cutbond} ${qfactor} ${Vmax} ${Tequil} 75 76# thermo output 77 78thermo_style custom step temp pe f_HG f_HG[*] 79 80thermo_modify lost ignore 81thermo_modify temp tmobile 82 83thermo ${nevent} 84 85# dump output options 86 87region substrate block INF INF INF INF 1.8 3.8 88region adatoms block INF INF INF INF 3.8 INF 89variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms) 90 91dump 1 all image 1000000 global.*.jpg v_acolor type & 92 zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01 93dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green 94 95# run 96 97hyper ${steps} ${nevent} HG event min ${tol} ${tol} 1000 1000 dump 1 98