new hyper examples
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@ -4,12 +4,13 @@
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# hop event on (100) surface is same distance
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# exchange event is 2 atoms moving same distance
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variable Tequil index 800.0
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variable Vmax index 0.3
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variable Tequil index 500.0
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variable Vmax index 0.5
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variable qfactor index 0.3
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variable cutbond index 3.2
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variable cutevent index 1.1
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variable steps index 1000
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variable steps index 100000
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variable nevent index 1000
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variable zoom index 1.8
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units metal
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@ -44,7 +45,7 @@ neighbor 0.5 bin
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neigh_modify every 1 delay 5 check yes
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fix 1 mobile nve
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fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 4879387 zero yes
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fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 858872873 zero yes
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timestep 0.005
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@ -72,14 +73,12 @@ fix HG mobile hyper/global ${cutbond} ${qfactor} ${Vmax} ${Tequil}
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# thermo output
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thermo_style custom step temp pe f_HG &
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f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] &
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f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
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thermo_style custom step temp pe f_HG f_HG[*]
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thermo_modify lost ignore
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thermo_modify temp tmobile
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thermo 100
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thermo ${nevent}
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# dump output options
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@ -87,13 +86,10 @@ region substrate block INF INF INF INF 1.8 3.8
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region adatoms block INF INF INF INF 3.8 INF
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variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms)
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dump 1 all custom 10000000 dump.* id type x y z
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dump_modify 1 pad 6
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dump 5 all image 10000000 static.*.ppm v_acolor type &
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dump 1 all image 1000000 global.*.jpg v_acolor type &
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zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01
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dump_modify 5 pad 9 amap 1 3 sa 1 3 blue red green
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dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green
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# run
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hyper ${steps} 100 HG event min 1.0e-6 1.0e-6 100 100 dump 1 dump 5
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hyper ${steps} ${nevent} HG event min 1.0e-6 1.0e-6 100 100 dump 1
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