ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

whitespace

Browse Source
This commit is contained in:
Axel Kohlmeyer
2023-06-29 22:10:31 -04:00
parent 02498925c5
commit 83528f02e8
12 changed files with 350 additions and 350 deletions
Download Patch File Download Diff File Expand all files Collapse all files

44
examples/balance/in.balance
View File

@ -2,34 +2,34 @@
variable b index 0 variable b index 0
variable x index 50 variable x index 50
variable y index 20 variable y index 20
variable d index 20 variable d index 20
variable v index 5 variable v index 5
variable w index 2 variable w index 2
units lj units lj
dimension 2 dimension 2
atom_style atomic atom_style atomic
boundary f f p boundary f f p
lattice hex 0.85 lattice hex 0.85
region box block 0 $x 0 $y -0.5 0.5 region box block 0 $x 0 $y -0.5 0.5
create_box 1 box create_box 1 box
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
create_atoms 1 region circle create_atoms 1 region circle
mass 1 1.0 mass 1 1.0
velocity all create 0.5 87287 loop geom velocity all create 0.5 87287 loop geom
velocity all set $v $w 0 sum yes velocity all set $v $w 0 sum yes
pair_style lj/cut 2.5 pair_style lj/cut 2.5
pair_coeff 1 1 10.0 1.0 2.5 pair_coeff 1 1 10.0 1.0 2.5
neighbor 0.3 bin neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes neigh_modify delay 0 every 1 check yes
fix 1 all nve fix 1 all nve
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5 fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5 fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
@ -49,6 +49,6 @@ fix 10 all balance 50 0.9 rcb
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors} #dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
thermo_style custom step temp epair press f_10[3] f_10 thermo_style custom step temp epair press f_10[3] f_10
thermo 100 thermo 100
run 10000 run 10000

44
examples/balance/in.balance.bond.fast
View File

@ -2,29 +2,29 @@
variable b index 0 variable b index 0
variable x index 50 variable x index 50
variable y index 20 variable y index 20
variable d index 20 variable d index 20
variable v index 5 variable v index 5
variable w index 2 variable w index 2
units lj units lj
dimension 2 dimension 2
atom_style bond atom_style bond
boundary f f p boundary f f p
lattice hex 0.85 lattice hex 0.85
region box block 0 $x 0 $y -0.5 0.5 region box block 0 $x 0 $y -0.5 0.5
create_box 1 box bond/types 1 extra/bond/per/atom 6 create_box 1 box bond/types 1 extra/bond/per/atom 6
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
create_atoms 1 region circle create_atoms 1 region circle
mass 1 1.0 mass 1 1.0
velocity all create 0.5 87287 loop geom velocity all create 0.5 87287 loop geom
velocity all set $v $w 0 sum yes velocity all set $v $w 0 sum yes
pair_style lj/cut 2.5 pair_style lj/cut 2.5
pair_coeff 1 1 10.0 1.0 2.5 pair_coeff 1 1 10.0 1.0 2.5
bond_style harmonic bond_style harmonic
bond_coeff 1 10.0 1.2 bond_coeff 1 10.0 1.2
@ -34,10 +34,10 @@ bond_coeff 1 10.0 1.2
special_bonds lj/coul 0 1 1 special_bonds lj/coul 0 1 1
create_bonds many all all 1 1.0 1.5 create_bonds many all all 1 1.0 1.5
neighbor 0.3 bin neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes neigh_modify delay 0 every 1 check yes
fix 1 all nve fix 1 all nve
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5 fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5 fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
@ -58,6 +58,6 @@ fix 10 all balance 50 0.9 rcb
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors} #dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
thermo_style custom step temp epair press f_10[3] f_10 thermo_style custom step temp epair press f_10[3] f_10
thermo 100 thermo 100
run 10000 run 10000

44
examples/balance/in.balance.bond.slow
View File

@ -2,42 +2,42 @@
variable b index 0 variable b index 0
variable x index 50 variable x index 50
variable y index 20 variable y index 20
variable d index 20 variable d index 20
# careful not to slam into wall too hard # careful not to slam into wall too hard
variable v index 0.3 variable v index 0.3
variable w index 0.08 variable w index 0.08
units lj units lj
dimension 2 dimension 2
atom_style bond atom_style bond
boundary f f p boundary f f p
lattice hex 0.85 lattice hex 0.85
region box block 0 $x 0 $y -0.5 0.5 region box block 0 $x 0 $y -0.5 0.5
create_box 1 box bond/types 1 extra/bond/per/atom 6 create_box 1 box bond/types 1 extra/bond/per/atom 6
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
create_atoms 1 region circle create_atoms 1 region circle
mass 1 1.0 mass 1 1.0
velocity all create 0.5 87287 loop geom velocity all create 0.5 87287 loop geom
velocity all set $v $w 0 sum yes velocity all set $v $w 0 sum yes
pair_style lj/cut 2.5 pair_style lj/cut 2.5
pair_coeff 1 1 10.0 1.0 2.5 pair_coeff 1 1 10.0 1.0 2.5
bond_style harmonic bond_style harmonic
bond_coeff 1 10.0 1.2 bond_coeff 1 10.0 1.2
create_bonds many all all 1 1.0 1.5 create_bonds many all all 1 1.0 1.5
neighbor 0.3 bin neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes neigh_modify delay 0 every 1 check yes
fix 1 all nve fix 1 all nve
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5 fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5 fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
@ -57,6 +57,6 @@ fix 10 all balance 50 0.9 rcb
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors} #dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
thermo_style custom step temp epair press f_10[3] f_10 thermo_style custom step temp epair press f_10[3] f_10
thermo 100 thermo 100
run 40000 run 40000

68
examples/balance/in.balance.clock.dynamic
View File

@ -1,54 +1,54 @@
# 3d Lennard-Jones melt # 3d Lennard-Jones melt
units lj units lj
atom_style atomic atom_style atomic
processors * 1 1 processors * 1 1
lattice fcc 0.8442 lattice fcc 0.8442
region box block 0 10 0 10 0 10 region box block 0 10 0 10 0 10
create_box 3 box create_box 3 box
create_atoms 1 box create_atoms 1 box
mass * 1.0 mass * 1.0
region long block 3 6 0 10 0 10 region long block 3 6 0 10 0 10
set region long type 2 set region long type 2
velocity all create 1.0 87287 velocity all create 1.0 87287
pair_style lj/cut 2.5 pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5 pair_coeff * * 1.0 1.0 2.5
pair_coeff * 2 1.0 1.0 5.0 pair_coeff * 2 1.0 1.0 5.0
neighbor 0.3 bin neighbor 0.3 bin
neigh_modify every 2 delay 4 check yes neigh_modify every 2 delay 4 check yes
fix p all property/atom d_WEIGHT fix p all property/atom d_WEIGHT
compute p all property/atom d_WEIGHT compute p all property/atom d_WEIGHT
fix 0 all balance 50 1.0 shift x 10 1.0 & fix 0 all balance 50 1.0 shift x 10 1.0 &
weight time 1.0 weight store WEIGHT weight time 1.0 weight store WEIGHT
variable maximb equal f_0[1] variable maximb equal f_0[1]
variable iter equal f_0[2] variable iter equal f_0[2]
variable prev equal f_0[3] variable prev equal f_0[3]
variable final equal f_0 variable final equal f_0
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}" #fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
fix 1 all nve fix 1 all nve
#dump id all atom 50 dump.melt #dump id all atom 50 dump.melt
#dump id all custom 50 dump.lammpstrj id type x y z c_p #dump id all custom 50 dump.lammpstrj id type x y z c_p
#dump 2 all image 25 image.*.jpg type type & #dump 2 all image 25 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 3 #dump_modify 2 pad 3
#dump 3 all movie 25 movie.mpg type type & #dump 3 all movie 25 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3 #dump_modify 3 pad 3
thermo 50 thermo 50
run 500 run 500
run 500 run 500
fix 0 all balance 50 1.0 shift x 5 1.0 & fix 0 all balance 50 1.0 shift x 5 1.0 &
weight neigh 0.5 weight time 0.66 weight store WEIGHT weight neigh 0.5 weight time 0.66 weight store WEIGHT
run 500 run 500
run 500 run 500

62
examples/balance/in.balance.clock.static
View File

@ -1,48 +1,48 @@
# 3d Lennard-Jones melt # 3d Lennard-Jones melt
units lj units lj
atom_style atomic atom_style atomic
processors * 1 1 processors * 1 1
variable factor index 1.0 variable factor index 1.0
lattice fcc 0.8442 lattice fcc 0.8442
region box block 0 10 0 10 0 10 region box block 0 10 0 10 0 10
create_box 3 box create_box 3 box
create_atoms 1 box create_atoms 1 box
mass * 1.0 mass * 1.0
region long block 3 6 0 10 0 10 region long block 3 6 0 10 0 10
set region long type 2 set region long type 2
velocity all create 1.0 87287 velocity all create 1.0 87287
pair_style lj/cut 2.5 pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5 pair_coeff * * 1.0 1.0 2.5
pair_coeff * 2 1.0 1.0 5.0 pair_coeff * 2 1.0 1.0 5.0
neighbor 0.3 bin neighbor 0.3 bin
neigh_modify every 2 delay 4 check yes neigh_modify every 2 delay 4 check yes
group fast type 1 group fast type 1
group slow type 2 group slow type 2
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
fix 1 all nve fix 1 all nve
#dump id all atom 50 dump.melt #dump id all atom 50 dump.melt
#dump 2 all image 25 image.*.jpg type type & #dump 2 all image 25 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 3 #dump_modify 2 pad 3
#dump 3 all movie 25 movie.mpg type type & #dump 3 all movie 25 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3 #dump_modify 3 pad 3
thermo 50 thermo 50
run 250 run 250
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
run 250 run 250
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
run 250 run 250

56
examples/balance/in.balance.group.dynamic
View File

@ -1,47 +1,47 @@
# 3d Lennard-Jones melt # 3d Lennard-Jones melt
units lj units lj
atom_style atomic atom_style atomic
processors * 1 1 processors * 1 1
variable factor index 1.0 variable factor index 1.0
lattice fcc 0.8442 lattice fcc 0.8442
region box block 0 10 0 10 0 10 region box block 0 10 0 10 0 10
create_box 3 box create_box 3 box
create_atoms 1 box create_atoms 1 box
mass * 1.0 mass * 1.0
region long block 3 6 0 10 0 10 region long block 3 6 0 10 0 10
set region long type 2 set region long type 2
velocity all create 1.0 87287 velocity all create 1.0 87287
pair_style lj/cut 2.5 pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5 pair_coeff * * 1.0 1.0 2.5
pair_coeff * 2 1.0 1.0 5.0 pair_coeff * 2 1.0 1.0 5.0
neighbor 0.3 bin neighbor 0.3 bin
neigh_modify every 2 delay 4 check yes neigh_modify every 2 delay 4 check yes
group fast type 1 group fast type 1
group slow type 2 group slow type 2
balance 1.0 shift x 5 1.1 & balance 1.0 shift x 5 1.1 &
weight group 2 fast 1.0 slow ${factor} # out weighted.txt weight group 2 fast 1.0 slow ${factor} # out weighted.txt
fix 0 all balance 10 1.0 shift x 5 1.1 & fix 0 all balance 10 1.0 shift x 5 1.1 &
weight group 2 fast 1.0 slow ${factor} weight group 2 fast 1.0 slow ${factor}
fix 1 all nve fix 1 all nve
#dump id all atom 50 dump.melt #dump id all atom 50 dump.melt
#dump 2 all image 25 image.*.jpg type type & #dump 2 all image 25 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 3 #dump_modify 2 pad 3
#dump 3 all movie 25 movie.mpg type type & #dump 3 all movie 25 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3 #dump_modify 3 pad 3
thermo 50 thermo 50
run 250 run 250

62
examples/balance/in.balance.group.static
View File

@ -1,54 +1,54 @@
# 3d Lennard-Jones melt # 3d Lennard-Jones melt
units lj units lj
atom_style atomic atom_style atomic
processors * 1 1 processors * 1 1
variable factor index 1.0 variable factor index 1.0
lattice fcc 0.8442 lattice fcc 0.8442
region box block 0 10 0 10 0 10 region box block 0 10 0 10 0 10
create_box 3 box create_box 3 box
create_atoms 1 box create_atoms 1 box
mass * 1.0 mass * 1.0
region long block 3 6 0 10 0 10 region long block 3 6 0 10 0 10
set region long type 2 set region long type 2
velocity all create 1.0 87287 velocity all create 1.0 87287
pair_style lj/cut 2.5 pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5 pair_coeff * * 1.0 1.0 2.5
pair_coeff * 2 1.0 1.0 5.0 pair_coeff * 2 1.0 1.0 5.0
neighbor 0.3 bin neighbor 0.3 bin
neigh_modify every 2 delay 4 check yes neigh_modify every 2 delay 4 check yes
balance 1.0 shift x 5 1.1 # out unweighted.txt balance 1.0 shift x 5 1.1 # out unweighted.txt
balance 1.0 x uniform balance 1.0 x uniform
variable weight atom (type==1)*1.0+(type==2)*v_factor variable weight atom (type==1)*1.0+(type==2)*v_factor
balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
balance 1.0 x uniform balance 1.0 x uniform
group fast type 1 group fast type 1
group slow type 2 group slow type 2
balance 1.0 shift x 5 1.1 & balance 1.0 shift x 5 1.1 &
weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt
fix 1 all nve fix 1 all nve
#dump id all atom 50 dump.melt #dump id all atom 50 dump.melt
#dump 2 all image 25 image.*.jpg type type & #dump 2 all image 25 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 3 #dump_modify 2 pad 3
#dump 3 all movie 25 movie.mpg type type & #dump 3 all movie 25 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3 #dump_modify 3 pad 3
thermo 50 thermo 50
run 250 run 250

52
examples/balance/in.balance.kspace
View File

@ -1,47 +1,47 @@
# 3d Lennard-Jones melt # 3d Lennard-Jones melt
units lj units lj
#atom_style charge #atom_style charge
processors * 1 1 processors * 1 1
lattice fcc 0.8442 lattice fcc 0.8442
region box block 0 10 0 10 0 10 region box block 0 10 0 10 0 10
create_box 3 box create_box 3 box
create_atoms 1 box create_atoms 1 box
mass * 1.0 mass * 1.0
region long block 3 6 0 10 0 10 region long block 3 6 0 10 0 10
set region long type 2 set region long type 2
#set type 1:2 charge 0.0 #set type 1:2 charge 0.0
velocity all create 1.0 87287 velocity all create 1.0 87287
pair_style lj/long/coul/long long off 2.5 pair_style lj/long/coul/long long off 2.5
pair_coeff * * 1.0 1.0 2.5 pair_coeff * * 1.0 1.0 2.5
pair_coeff * 2 1.0 1.0 5.0 pair_coeff * 2 1.0 1.0 5.0
kspace_style pppm/disp 1.0e-4 kspace_style pppm/disp 1.0e-4
kspace_modify gewald/disp 0.1 kspace_modify gewald/disp 0.1
neighbor 0.3 bin neighbor 0.3 bin
neigh_modify every 2 delay 4 check yes neigh_modify every 2 delay 4 check yes
group fast type 1 group fast type 1
group slow type 2 group slow type 2
fix 0 all balance 20 1.0 shift x 5 1.0 & fix 0 all balance 20 1.0 shift x 5 1.0 &
weight group 2 fast 1.0 slow 2.0 weight time 0.66 weight group 2 fast 1.0 slow 2.0 weight time 0.66
fix 1 all nve fix 1 all nve
#dump id all atom 50 dump.melt #dump id all atom 50 dump.melt
#dump 2 all image 25 image.*.jpg type type & #dump 2 all image 25 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 3 #dump_modify 2 pad 3
#dump 3 all movie 25 movie.mpg type type & #dump 3 all movie 25 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3 #dump_modify 3 pad 3
thermo 50 thermo 50
run 500 run 500

66
examples/balance/in.balance.neigh.dynamic
View File

@ -1,53 +1,53 @@
# 3d Lennard-Jones melt # 3d Lennard-Jones melt
units lj units lj
atom_style atomic atom_style atomic
processors * 1 1 processors * 1 1
lattice fcc 0.8442 lattice fcc 0.8442
region box block 0 10 0 10 0 10 region box block 0 10 0 10 0 10
create_box 3 box create_box 3 box
create_atoms 1 box create_atoms 1 box
mass * 1.0 mass * 1.0
region long block 3 6 0 10 0 10 region long block 3 6 0 10 0 10
set region long type 2 set region long type 2
velocity all create 1.0 87287 velocity all create 1.0 87287
pair_style lj/cut 2.5 pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5 pair_coeff * * 1.0 1.0 2.5
pair_coeff * 2 1.0 1.0 5.0 pair_coeff * 2 1.0 1.0 5.0
neighbor 0.3 bin neighbor 0.3 bin
neigh_modify every 2 delay 4 check yes neigh_modify every 2 delay 4 check yes
fix p all property/atom d_WEIGHT fix p all property/atom d_WEIGHT
fix 0 all balance 50 1.0 shift x 5 1.0 & fix 0 all balance 50 1.0 shift x 5 1.0 &
weight neigh 0.8 weight store WEIGHT weight neigh 0.8 weight store WEIGHT
compute p all property/atom d_WEIGHT compute p all property/atom d_WEIGHT
variable maximb equal f_0[1] variable maximb equal f_0[1]
variable iter equal f_0[2] variable iter equal f_0[2]
variable prev equal f_0[3] variable prev equal f_0[3]
variable final equal f_0 variable final equal f_0
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}" #fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
fix 1 all nve fix 1 all nve
#dump id all atom 50 dump.melt #dump id all atom 50 dump.melt
#dump id all custom 50 dump.lammpstrj id type x y z c_p #dump id all custom 50 dump.lammpstrj id type x y z c_p
#dump 2 all image 25 image.*.jpg type type & #dump 2 all image 25 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 3 #dump_modify 2 pad 3
#dump 3 all movie 25 movie.mp4 c_p type & #dump 3 all movie 25 movie.mp4 c_p type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red #dump_modify 3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red
thermo 50 thermo 50
run 500 run 500
run 500 run 500
run 500 run 500
run 500 run 500

66
examples/balance/in.balance.neigh.rcb
View File

@ -1,53 +1,53 @@
# 3d Lennard-Jones melt # 3d Lennard-Jones melt
units lj units lj
atom_style atomic atom_style atomic
processors * 1 1 processors * 1 1
lattice fcc 0.8442 lattice fcc 0.8442
region box block 0 10 0 10 0 10 region box block 0 10 0 10 0 10
create_box 3 box create_box 3 box
create_atoms 1 box create_atoms 1 box
mass * 1.0 mass * 1.0
region long block 3 6 0 10 0 10 region long block 3 6 0 10 0 10
set region long type 2 set region long type 2
velocity all create 1.0 87287 velocity all create 1.0 87287
pair_style lj/cut 2.5 pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5 pair_coeff * * 1.0 1.0 2.5
pair_coeff * 2 1.0 1.0 5.0 pair_coeff * 2 1.0 1.0 5.0
comm_style tiled comm_style tiled
neighbor 0.3 bin neighbor 0.3 bin
neigh_modify every 2 delay 4 check yes neigh_modify every 2 delay 4 check yes
fix p all property/atom d_WEIGHT fix p all property/atom d_WEIGHT
fix 0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT fix 0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT
compute p all property/atom d_WEIGHT compute p all property/atom d_WEIGHT
variable maximb equal f_0[1] variable maximb equal f_0[1]
variable iter equal f_0[2] variable iter equal f_0[2]
variable prev equal f_0[3] variable prev equal f_0[3]
variable final equal f_0 variable final equal f_0
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}" #fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
fix 1 all nve fix 1 all nve
#dump id all atom 50 dump.melt #dump id all atom 50 dump.melt
#dump id all custom 50 dump.lammpstrj id type x y z c_p #dump id all custom 50 dump.lammpstrj id type x y z c_p
#dump 2 all image 25 image.*.jpg type type & #dump 2 all image 25 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 3 #dump_modify 2 pad 3
#dump 3 all movie 25 movie.mpg type type & #dump 3 all movie 25 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3 #dump_modify 3 pad 3
thermo 50 thermo 50
run 250 run 250
run 250 run 250

58
examples/balance/in.balance.neigh.static
View File

@ -1,51 +1,51 @@
# 3d Lennard-Jones melt # 3d Lennard-Jones melt
units lj units lj
atom_style atomic atom_style atomic
processors * 1 1 processors * 1 1
variable factor index 1.0 variable factor index 1.0
lattice fcc 0.8442 lattice fcc 0.8442
region box block 0 10 0 10 0 10 region box block 0 10 0 10 0 10
create_box 3 box create_box 3 box
create_atoms 1 box create_atoms 1 box
mass * 1.0 mass * 1.0
region long block 3 6 0 10 0 10 region long block 3 6 0 10 0 10
set region long type 2 set region long type 2
velocity all create 1.0 87287 velocity all create 1.0 87287
pair_style lj/cut 2.5 pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5 pair_coeff * * 1.0 1.0 2.5
pair_coeff * 2 1.0 1.0 5.0 pair_coeff * 2 1.0 1.0 5.0
neighbor 0.3 bin neighbor 0.3 bin
neigh_modify every 2 delay 4 check yes neigh_modify every 2 delay 4 check yes
balance 1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt balance 1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt
fix 1 all nve fix 1 all nve
#dump id all atom 50 dump.melt #dump id all atom 50 dump.melt
#dump 2 all image 25 image.*.jpg type type & #dump 2 all image 25 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 3 #dump_modify 2 pad 3
#dump 3 all movie 25 movie.mpg type type & #dump 3 all movie 25 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3 #dump_modify 3 pad 3
thermo 50 thermo 50
run 250 post no
balance 1.0 shift x 10 1.0 weight neigh 0.8
run 250 post no run 250 post no
balance 1.0 shift x 10 1.0 weight neigh 0.8 balance 1.0 shift x 10 1.0 weight neigh 0.8
run 250 post no run 250 post no
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6 balance 1.0 shift x 10 1.0 weight neigh 0.8
run 250 post no
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
run 250 run 250
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6 balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
run 250 run 250

78
examples/balance/in.balance.var.dynamic
View File

@ -1,65 +1,65 @@
# 3d Lennard-Jones melt # 3d Lennard-Jones melt
units lj units lj
atom_style atomic atom_style atomic
processors * 1 1 processors * 1 1
lattice fcc 0.8442 lattice fcc 0.8442
region box block 0 10 0 10 0 10 region box block 0 10 0 10 0 10
create_box 3 box create_box 3 box
create_atoms 1 box create_atoms 1 box
mass * 1.0 mass * 1.0
region long block 3 6 0 10 0 10 region long block 3 6 0 10 0 10
set region long type 2 set region long type 2
velocity all create 1.0 87287 velocity all create 1.0 87287
pair_style lj/cut 2.5 pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5 pair_coeff * * 1.0 1.0 2.5
pair_coeff * 2 1.0 1.0 5.0 pair_coeff * 2 1.0 1.0 5.0
neighbor 0.3 bin neighbor 0.3 bin
neigh_modify every 2 delay 4 check yes neigh_modify every 2 delay 4 check yes
fix p all property/atom d_WEIGHT fix p all property/atom d_WEIGHT
compute p all property/atom d_WEIGHT compute p all property/atom d_WEIGHT
group fast type 1 group fast type 1
group slow type 2 group slow type 2
balance 1.0 shift x 10 1.0 & balance 1.0 shift x 10 1.0 &
weight group 2 fast 0.8 slow 2.5 weight store WEIGHT weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
variable lastweight atom c_p variable lastweight atom c_p
fix 0 all balance 50 1.0 shift x 10 1.0 & fix 0 all balance 50 1.0 shift x 10 1.0 &
weight var lastweight weight time 0.5 weight store WEIGHT weight var lastweight weight time 0.5 weight store WEIGHT
variable maximb equal f_0[1] variable maximb equal f_0[1]
variable iter equal f_0[2] variable iter equal f_0[2]
variable prev equal f_0[3] variable prev equal f_0[3]
variable final equal f_0 variable final equal f_0
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}" #fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
fix 1 all nve fix 1 all nve
#dump id all atom 50 dump.melt #dump id all atom 50 dump.melt
#dump id all custom 50 dump.lammpstrj id type x y z c_p #dump id all custom 50 dump.lammpstrj id type x y z c_p
#dump 2 all image 25 image.*.jpg type type & #dump 2 all image 25 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 3 #dump_modify 2 pad 3
#dump 3 all movie 25 movie.mpg type type & #dump 3 all movie 25 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3 #dump_modify 3 pad 3
thermo 50 thermo 50
run 500 run 500
run 500 run 500
balance 1.0 shift x 10 1.0 & balance 1.0 shift x 10 1.0 &
weight group 2 fast 0.8 slow 2.5 weight store WEIGHT weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
fix 0 all balance 50 1.0 shift x 5 1.0 & fix 0 all balance 50 1.0 shift x 5 1.0 &
weight var lastweight weight neigh 0.5 weight store WEIGHT weight var lastweight weight neigh 0.5 weight store WEIGHT
run 500 run 500