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use neighbor list exclusions instead of a zero cutoff

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This commit is contained in:
Axel Kohlmeyer
2017-07-14 14:52:08 -04:00
parent 1c92eecea7
commit bbb4d63db9
2 changed files with 142 additions and 140 deletions
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13
examples/ASPHERE/poly/in.poly
View File

@ -26,10 +26,12 @@ pair_style lj/cut 1.12
pair_coeff 1 1 1.0 1.0 1.12 pair_coeff 1 1 1.0 1.0 1.12
pair_coeff 2 2 1.0 2.0 2.24 pair_coeff 2 2 1.0 2.0 2.24
pair_coeff 3 3 1.0 1.5 1.68 pair_coeff 3 3 1.0 1.5 1.68
pair_coeff 4 4 0.0 1.0 0.0 pair_coeff 4 4 0.0 1.0 0.1
neighbor 0.3 bin neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes neigh_modify delay 0 every 1 check yes
neigh_modify exclude type 1 4 exclude type 2 4 exclude type 3 4 exclude type 4 4
fix 1 big nve fix 1 big nve
fix 2 all enforce2d fix 2 all enforce2d
@ -59,10 +61,8 @@ pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 pair_coeff 1 1 1.0 1.0
pair_coeff 2 2 1.0 2.0 pair_coeff 2 2 1.0 2.0
pair_coeff 3 3 1.0 1.5 pair_coeff 3 3 1.0 1.5
pair_coeff 1 4 0.0 1.0 0.5 pair_coeff 4 4 0.0 1.0 0.1
pair_coeff 2 4 0.0 1.0 1.0 neigh_modify exclude type 1 4 exclude type 2 4 exclude type 3 4 exclude type 4 4
pair_coeff 3 4 0.0 1.0 0.75
pair_coeff 4 4 0.0 1.0 0.0
delete_atoms overlap 1.0 small big delete_atoms overlap 1.0 small big
@ -82,7 +82,8 @@ pair_style lj/cut 1.12
pair_coeff 1 1 1.0 1.0 1.12 pair_coeff 1 1 1.0 1.0 1.12
pair_coeff 2 2 1.0 2.0 2.24 pair_coeff 2 2 1.0 2.0 2.24
pair_coeff 3 3 1.0 1.5 1.68 pair_coeff 3 3 1.0 1.5 1.68
pair_coeff 4 4 0.0 1.0 0.0 pair_coeff 4 4 0.0 1.0 0.1
neigh_modify exclude type 1 4 exclude type 2 4 exclude type 3 4 exclude type 4 4
# use fix SRD to push small particles out from inside big ones # use fix SRD to push small particles out from inside big ones
# if comment out, big particles won't see SRD particles # if comment out, big particles won't see SRD particles

13
examples/ASPHERE/poly/in.poly.mp
View File

@ -26,10 +26,12 @@ pair_style lj/cut 1.12
pair_coeff 1 1 1.0 1.0 1.12 pair_coeff 1 1 1.0 1.0 1.12
pair_coeff 2 2 1.0 2.0 2.24 pair_coeff 2 2 1.0 2.0 2.24
pair_coeff 3 3 1.0 1.5 1.68 pair_coeff 3 3 1.0 1.5 1.68
pair_coeff 4 4 0.0 1.0 0.0 pair_coeff 4 4 0.0 1.0 0.1
neighbor 0.3 bin neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes neigh_modify delay 0 every 1 check yes
neigh_modify exclude type 1 4 exclude type 2 4 exclude type 3 4 exclude type 4 4
fix 1 big nve fix 1 big nve
fix 2 all enforce2d fix 2 all enforce2d
@ -59,10 +61,8 @@ pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 pair_coeff 1 1 1.0 1.0
pair_coeff 2 2 1.0 2.0 pair_coeff 2 2 1.0 2.0
pair_coeff 3 3 1.0 1.5 pair_coeff 3 3 1.0 1.5
pair_coeff 1 4 0.0 1.0 0.5 pair_coeff 4 4 0.0 1.0 0.1
pair_coeff 2 4 0.0 1.0 1.0 neigh_modify exclude type 1 4 exclude type 2 4 exclude type 3 4 exclude type 4 4
pair_coeff 3 4 0.0 1.0 0.75
pair_coeff 4 4 0.0 1.0 0.0
delete_atoms overlap 1.0 small big delete_atoms overlap 1.0 small big
@ -82,7 +82,8 @@ pair_style lj/cut 1.12
pair_coeff 1 1 1.0 1.0 1.12 pair_coeff 1 1 1.0 1.0 1.12
pair_coeff 2 2 1.0 2.0 2.24 pair_coeff 2 2 1.0 2.0 2.24
pair_coeff 3 3 1.0 1.5 1.68 pair_coeff 3 3 1.0 1.5 1.68
pair_coeff 4 4 0.0 1.0 0.0 pair_coeff 4 4 0.0 1.0 0.1
neigh_modify exclude type 1 4 exclude type 2 4 exclude type 3 4 exclude type 4 4
# use fix SRD to push small particles out from inside big ones # use fix SRD to push small particles out from inside big ones
# if comment out, big particles won't see SRD particles # if comment out, big particles won't see SRD particles