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Fix broken examples

This commit is contained in:
Stan Gerald Moore 2021-05-17 08:29:54 -06:00
parent e6178892c7
commit 640a46ec3f
14 changed files with 23 additions and 22 deletions
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4
examples/ASPHERE/box/in.box
View File

@ -24,7 +24,7 @@ pair_coeff 1 2 0.0 0.0
variable prefactor equal ramp(0,60)
fix soft all adapt 1 pair soft a * * v_prefactor
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
fix 1 big rigid molecule
@ -67,7 +67,7 @@ delete_atoms overlap 1.0 small big
reset_timestep 0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes

4
examples/ASPHERE/box/in.box.mp
View File

@ -24,7 +24,7 @@ pair_coeff 1 2 0.0 0.0
variable prefactor equal ramp(0,60)
fix soft all adapt 1 pair soft a * * v_prefactor
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
fix 1 big rigid molecule
@ -67,7 +67,7 @@ delete_atoms overlap 1.0 small big
reset_timestep 0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes

2
examples/ASPHERE/dimer/in.dimer
View File

@ -61,7 +61,7 @@ delete_atoms overlap 0.5 small big
reset_timestep 0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes

2
examples/ASPHERE/dimer/in.dimer.mp
View File

@ -61,7 +61,7 @@ delete_atoms overlap 0.5 small big
reset_timestep 0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes

4
examples/ASPHERE/ellipsoid/in.ellipsoid
View File

@ -26,7 +26,7 @@ pair_coeff 1 1 1.0 1.0 1 1 1 1 1 1
pair_coeff 1 2 1.0 1.0 1 1 1 1 1 1 0.0
pair_coeff 2 2 1.0 1.0 1 1 1 1 1 1 0.0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
fix 1 big nve/asphere
@ -72,7 +72,7 @@ delete_atoms overlap 1.6 small big
reset_timestep 0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes

4
examples/ASPHERE/ellipsoid/in.ellipsoid.mp
View File

@ -26,7 +26,7 @@ pair_coeff 1 1 1.0 1.0 1 1 1 1 1 1
pair_coeff 1 2 1.0 1.0 1 1 1 1 1 1 0.0
pair_coeff 2 2 1.0 1.0 1 1 1 1 1 1 0.0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
fix 1 big nve/asphere
@ -72,7 +72,7 @@ delete_atoms overlap 1.6 small big
reset_timestep 0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes

2
examples/ASPHERE/line/in.line
View File

@ -8,7 +8,7 @@ read_data data.line
velocity all create 1.44 320984 loop geom
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
neigh_modify exclude molecule/intra all

2
examples/ASPHERE/line/in.line.srd
View File

@ -34,7 +34,7 @@ reset_timestep 0
velocity small create 1.44 87287 loop geom
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
neigh_modify exclude molecule/intra big include big

4
examples/ASPHERE/poly/in.poly
View File

@ -28,7 +28,7 @@ pair_coeff 2 2 1.0 2.0 2.24
pair_coeff 3 3 1.0 1.5 1.68
pair_coeff 4 4 0.0 1.0 0.0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
fix 1 big nve
@ -70,7 +70,7 @@ delete_atoms overlap 1.0 small big
reset_timestep 0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes

4
examples/ASPHERE/poly/in.poly.mp
View File

@ -28,7 +28,7 @@ pair_coeff 2 2 1.0 2.0 2.24
pair_coeff 3 3 1.0 1.5 1.68
pair_coeff 4 4 0.0 1.0 0.0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
fix 1 big nve
@ -70,7 +70,7 @@ delete_atoms overlap 1.0 small big
reset_timestep 0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes

4
examples/ASPHERE/star/in.star
View File

@ -24,7 +24,7 @@ pair_coeff 1 2 0.0 0.0
variable prefactor equal ramp(0,60)
fix soft all adapt 1 pair soft a * * v_prefactor
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
fix 1 big rigid molecule
@ -67,7 +67,7 @@ delete_atoms overlap 0.5 small big
reset_timestep 0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes

4
examples/ASPHERE/star/in.star.mp
View File

@ -24,7 +24,7 @@ pair_coeff 1 2 0.0 0.0
variable prefactor equal ramp(0,60)
fix soft all adapt 1 pair soft a * * v_prefactor
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
fix 1 big rigid molecule
@ -67,7 +67,7 @@ delete_atoms overlap 0.5 small big
reset_timestep 0
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes

2
examples/ASPHERE/tri/in.tri.srd
View File

@ -33,7 +33,7 @@ reset_timestep 0
velocity small create 1.44 87287 loop geom
neighbor 0.3 bin
neighbor 0.3 multi
neigh_modify delay 0 every 1 check yes
neigh_modify exclude molecule/intra big include big

3
examples/USER/cgsdk/sds-monolayer/in.sds-hybrid
View File

@ -37,10 +37,11 @@ atom_modify first charged
kspace_style pppm/cg 0.00001
kspace_modify order 3
comm_modify mode multi
neighbor 2.0 multi
neigh_modify delay 4 every 2 check yes
comm_modify mode multi
timestep 10.0
fix 1 all nvt temp 310.0 310.0 100.0