new hyper examples

This commit is contained in:
Steve Plimpton
2018-10-12 13:26:40 -06:00
parent d7a479d2f6
commit 3b7ebbb8df
17 changed files with 2292 additions and 73 deletions

View File

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