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