From 83528f02e83cdfc84e627f7a9f4b54c766c52bcf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 29 Jun 2023 22:10:31 -0400 Subject: [PATCH] whitespace --- examples/balance/in.balance | 44 ++++++------- examples/balance/in.balance.bond.fast | 44 ++++++------- examples/balance/in.balance.bond.slow | 44 ++++++------- examples/balance/in.balance.clock.dynamic | 68 ++++++++++---------- examples/balance/in.balance.clock.static | 62 +++++++++--------- examples/balance/in.balance.group.dynamic | 56 ++++++++-------- examples/balance/in.balance.group.static | 62 +++++++++--------- examples/balance/in.balance.kspace | 52 +++++++-------- examples/balance/in.balance.neigh.dynamic | 66 +++++++++---------- examples/balance/in.balance.neigh.rcb | 66 +++++++++---------- examples/balance/in.balance.neigh.static | 58 ++++++++--------- examples/balance/in.balance.var.dynamic | 78 +++++++++++------------ 12 files changed, 350 insertions(+), 350 deletions(-) diff --git a/examples/balance/in.balance b/examples/balance/in.balance index e0fb5078aa..3a1298acfd 100644 --- a/examples/balance/in.balance +++ b/examples/balance/in.balance @@ -2,34 +2,34 @@ variable b index 0 -variable x index 50 -variable y index 20 -variable d index 20 -variable v index 5 -variable w index 2 - -units lj +variable x index 50 +variable y index 20 +variable d index 20 +variable v index 5 +variable w index 2 + +units lj dimension 2 -atom_style atomic +atom_style atomic boundary f f p -lattice hex 0.85 -region box block 0 $x 0 $y -0.5 0.5 -create_box 1 box -region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) -create_atoms 1 region circle -mass 1 1.0 +lattice hex 0.85 +region box block 0 $x 0 $y -0.5 0.5 +create_box 1 box +region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) +create_atoms 1 region circle +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 -pair_style lj/cut 2.5 -pair_coeff 1 1 10.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 10.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +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 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} thermo_style custom step temp epair press f_10[3] f_10 -thermo 100 +thermo 100 -run 10000 +run 10000 diff --git a/examples/balance/in.balance.bond.fast b/examples/balance/in.balance.bond.fast index 3bfcea033e..ff54fb94cc 100644 --- a/examples/balance/in.balance.bond.fast +++ b/examples/balance/in.balance.bond.fast @@ -2,29 +2,29 @@ variable b index 0 -variable x index 50 -variable y index 20 -variable d index 20 -variable v index 5 -variable w index 2 - -units lj +variable x index 50 +variable y index 20 +variable d index 20 +variable v index 5 +variable w index 2 + +units lj dimension 2 -atom_style bond +atom_style bond boundary f f p -lattice hex 0.85 -region box block 0 $x 0 $y -0.5 0.5 -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) -create_atoms 1 region circle -mass 1 1.0 +lattice hex 0.85 +region box block 0 $x 0 $y -0.5 0.5 +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) +create_atoms 1 region circle +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 -pair_style lj/cut 2.5 -pair_coeff 1 1 10.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 10.0 1.0 2.5 bond_style harmonic 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 create_bonds many all all 1 1.0 1.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +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 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} thermo_style custom step temp epair press f_10[3] f_10 -thermo 100 +thermo 100 -run 10000 +run 10000 diff --git a/examples/balance/in.balance.bond.slow b/examples/balance/in.balance.bond.slow index 68b1110c3d..1fd4ae4c85 100644 --- a/examples/balance/in.balance.bond.slow +++ b/examples/balance/in.balance.bond.slow @@ -2,42 +2,42 @@ variable b index 0 -variable x index 50 -variable y index 20 -variable d index 20 +variable x index 50 +variable y index 20 +variable d index 20 # careful not to slam into wall too hard -variable v index 0.3 -variable w index 0.08 - -units lj +variable v index 0.3 +variable w index 0.08 + +units lj dimension 2 -atom_style bond +atom_style bond boundary f f p -lattice hex 0.85 -region box block 0 $x 0 $y -0.5 0.5 -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) -create_atoms 1 region circle -mass 1 1.0 +lattice hex 0.85 +region box block 0 $x 0 $y -0.5 0.5 +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) +create_atoms 1 region circle +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 -pair_style lj/cut 2.5 -pair_coeff 1 1 10.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 10.0 1.0 2.5 bond_style harmonic bond_coeff 1 10.0 1.2 create_bonds many all all 1 1.0 1.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +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 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 ${colors} thermo_style custom step temp epair press f_10[3] f_10 -thermo 100 +thermo 100 -run 40000 +run 40000 diff --git a/examples/balance/in.balance.clock.dynamic b/examples/balance/in.balance.clock.dynamic index a0bebd518d..aafaf34326 100644 --- a/examples/balance/in.balance.clock.dynamic +++ b/examples/balance/in.balance.clock.dynamic @@ -1,54 +1,54 @@ # 3d Lennard-Jones melt -units lj -atom_style atomic +units lj +atom_style atomic processors * 1 1 -lattice fcc 0.8442 -region box block 0 10 0 10 0 10 -create_box 3 box -create_atoms 1 box -mass * 1.0 +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 3 box +create_atoms 1 box +mass * 1.0 -region long block 3 6 0 10 0 10 +region long block 3 6 0 10 0 10 set region long type 2 -velocity all create 1.0 87287 +velocity all create 1.0 87287 -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 pair_coeff * 2 1.0 1.0 5.0 -neighbor 0.3 bin -neigh_modify every 2 delay 4 check yes -fix p all property/atom d_WEIGHT -compute p all property/atom d_WEIGHT -fix 0 all balance 50 1.0 shift x 10 1.0 & +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes +fix p all property/atom d_WEIGHT +compute p all property/atom d_WEIGHT +fix 0 all balance 50 1.0 shift x 10 1.0 & weight time 1.0 weight store WEIGHT -variable maximb equal f_0[1] -variable iter equal f_0[2] -variable prev equal f_0[3] -variable final equal f_0 +variable maximb equal f_0[1] +variable iter equal f_0[2] +variable prev equal f_0[3] +variable final equal f_0 -#fix 3 all print 50 "${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 custom 50 dump.lammpstrj id type x y z c_p +#dump id all atom 50 dump.melt +#dump id all custom 50 dump.lammpstrj id type x y z c_p -#dump 2 all image 25 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 +#dump 2 all image 25 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 -#dump 3 all movie 25 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 +#dump 3 all movie 25 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 -thermo 50 -run 500 -run 500 -fix 0 all balance 50 1.0 shift x 5 1.0 & +thermo 50 +run 500 +run 500 +fix 0 all balance 50 1.0 shift x 5 1.0 & weight neigh 0.5 weight time 0.66 weight store WEIGHT run 500 run 500 diff --git a/examples/balance/in.balance.clock.static b/examples/balance/in.balance.clock.static index 6301e56fd0..519e567403 100644 --- a/examples/balance/in.balance.clock.static +++ b/examples/balance/in.balance.clock.static @@ -1,48 +1,48 @@ # 3d Lennard-Jones melt -units lj -atom_style atomic +units lj +atom_style atomic processors * 1 1 -variable factor index 1.0 +variable factor index 1.0 -lattice fcc 0.8442 -region box block 0 10 0 10 0 10 -create_box 3 box -create_atoms 1 box -mass * 1.0 +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 3 box +create_atoms 1 box +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 -velocity all create 1.0 87287 +velocity all create 1.0 87287 -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 pair_coeff * 2 1.0 1.0 5.0 -neighbor 0.3 bin -neigh_modify every 2 delay 4 check yes +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes -group fast type 1 -group slow type 2 -balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt +group fast type 1 +group slow type 2 +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 & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 +#dump 2 all image 25 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 -#dump 3 all movie 25 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 +#dump 3 all movie 25 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 -thermo 50 -run 250 -balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt -run 250 -balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt -run 250 +thermo 50 +run 250 +balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt +run 250 +balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt +run 250 diff --git a/examples/balance/in.balance.group.dynamic b/examples/balance/in.balance.group.dynamic index 3e2b44f897..04dc349197 100644 --- a/examples/balance/in.balance.group.dynamic +++ b/examples/balance/in.balance.group.dynamic @@ -1,47 +1,47 @@ # 3d Lennard-Jones melt -units lj -atom_style atomic +units lj +atom_style atomic processors * 1 1 -variable factor index 1.0 +variable factor index 1.0 -lattice fcc 0.8442 -region box block 0 10 0 10 0 10 -create_box 3 box -create_atoms 1 box -mass * 1.0 +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 3 box +create_atoms 1 box +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 -velocity all create 1.0 87287 +velocity all create 1.0 87287 -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 pair_coeff * 2 1.0 1.0 5.0 -neighbor 0.3 bin -neigh_modify every 2 delay 4 check yes +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes -group fast type 1 -group slow type 2 -balance 1.0 shift x 5 1.1 & +group fast type 1 +group slow type 2 +balance 1.0 shift x 5 1.1 & 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} -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 & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 +#dump 2 all image 25 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 -#dump 3 all movie 25 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 +#dump 3 all movie 25 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 -thermo 50 -run 250 +thermo 50 +run 250 diff --git a/examples/balance/in.balance.group.static b/examples/balance/in.balance.group.static index 92ff3e8cb4..ad45c5381d 100644 --- a/examples/balance/in.balance.group.static +++ b/examples/balance/in.balance.group.static @@ -1,54 +1,54 @@ # 3d Lennard-Jones melt -units lj -atom_style atomic +units lj +atom_style atomic processors * 1 1 -variable factor index 1.0 +variable factor index 1.0 -lattice fcc 0.8442 -region box block 0 10 0 10 0 10 -create_box 3 box -create_atoms 1 box -mass * 1.0 +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 3 box +create_atoms 1 box +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 -velocity all create 1.0 87287 +velocity all create 1.0 87287 -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 pair_coeff * 2 1.0 1.0 5.0 -neighbor 0.3 bin -neigh_modify every 2 delay 4 check yes +neighbor 0.3 bin +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 -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 slow type 2 -balance 1.0 shift x 5 1.1 & +group fast type 1 +group slow type 2 +balance 1.0 shift x 5 1.1 & 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 & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 +#dump 2 all image 25 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 -#dump 3 all movie 25 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 +#dump 3 all movie 25 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 -thermo 50 -run 250 +thermo 50 +run 250 diff --git a/examples/balance/in.balance.kspace b/examples/balance/in.balance.kspace index 5a2de11c70..c89024d76f 100644 --- a/examples/balance/in.balance.kspace +++ b/examples/balance/in.balance.kspace @@ -1,47 +1,47 @@ # 3d Lennard-Jones melt -units lj -#atom_style charge +units lj +#atom_style charge processors * 1 1 -lattice fcc 0.8442 -region box block 0 10 0 10 0 10 -create_box 3 box -create_atoms 1 box -mass * 1.0 +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 3 box +create_atoms 1 box +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 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_coeff * * 1.0 1.0 2.5 +pair_style lj/long/coul/long long off 2.5 +pair_coeff * * 1.0 1.0 2.5 pair_coeff * 2 1.0 1.0 5.0 kspace_style pppm/disp 1.0e-4 kspace_modify gewald/disp 0.1 -neighbor 0.3 bin -neigh_modify every 2 delay 4 check yes +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes -group fast type 1 -group slow type 2 -fix 0 all balance 20 1.0 shift x 5 1.0 & +group fast type 1 +group slow type 2 +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 -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 & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 +#dump 2 all image 25 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 -#dump 3 all movie 25 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 +#dump 3 all movie 25 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 -thermo 50 -run 500 +thermo 50 +run 500 diff --git a/examples/balance/in.balance.neigh.dynamic b/examples/balance/in.balance.neigh.dynamic index 395f9f37eb..9217a1c3a6 100644 --- a/examples/balance/in.balance.neigh.dynamic +++ b/examples/balance/in.balance.neigh.dynamic @@ -1,53 +1,53 @@ # 3d Lennard-Jones melt -units lj -atom_style atomic +units lj +atom_style atomic processors * 1 1 -lattice fcc 0.8442 -region box block 0 10 0 10 0 10 -create_box 3 box -create_atoms 1 box -mass * 1.0 +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 3 box +create_atoms 1 box +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 -velocity all create 1.0 87287 +velocity all create 1.0 87287 -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 pair_coeff * 2 1.0 1.0 5.0 -neighbor 0.3 bin -neigh_modify every 2 delay 4 check yes -fix p all property/atom d_WEIGHT -fix 0 all balance 50 1.0 shift x 5 1.0 & +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes +fix p all property/atom d_WEIGHT +fix 0 all balance 50 1.0 shift x 5 1.0 & weight neigh 0.8 weight store WEIGHT -compute p all property/atom d_WEIGHT -variable maximb equal f_0[1] -variable iter equal f_0[2] -variable prev equal f_0[3] -variable final equal f_0 +compute p all property/atom d_WEIGHT +variable maximb equal f_0[1] +variable iter equal f_0[2] +variable prev equal f_0[3] +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 custom 50 dump.lammpstrj id type x y z c_p +#dump id all atom 50 dump.melt +#dump id all custom 50 dump.lammpstrj id type x y z c_p -#dump 2 all image 25 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 +#dump 2 all image 25 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 -#dump 3 all movie 25 movie.mp4 c_p type & -# 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 3 all movie 25 movie.mp4 c_p type & +# 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 -thermo 50 -run 500 -run 500 +thermo 50 +run 500 +run 500 run 500 run 500 diff --git a/examples/balance/in.balance.neigh.rcb b/examples/balance/in.balance.neigh.rcb index 0b2ca59441..040e47fcad 100644 --- a/examples/balance/in.balance.neigh.rcb +++ b/examples/balance/in.balance.neigh.rcb @@ -1,53 +1,53 @@ # 3d Lennard-Jones melt -units lj -atom_style atomic +units lj +atom_style atomic processors * 1 1 -lattice fcc 0.8442 -region box block 0 10 0 10 0 10 -create_box 3 box -create_atoms 1 box -mass * 1.0 +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 3 box +create_atoms 1 box +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 -velocity all create 1.0 87287 +velocity all create 1.0 87287 -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 pair_coeff * 2 1.0 1.0 5.0 -comm_style tiled +comm_style tiled -neighbor 0.3 bin -neigh_modify every 2 delay 4 check yes -fix p all property/atom d_WEIGHT -fix 0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT -compute p all property/atom d_WEIGHT -variable maximb equal f_0[1] -variable iter equal f_0[2] -variable prev equal f_0[3] -variable final equal f_0 +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes +fix p all property/atom d_WEIGHT +fix 0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT +compute p all property/atom d_WEIGHT +variable maximb equal f_0[1] +variable iter equal f_0[2] +variable prev equal f_0[3] +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 custom 50 dump.lammpstrj id type x y z c_p +#dump id all atom 50 dump.melt +#dump id all custom 50 dump.lammpstrj id type x y z c_p -#dump 2 all image 25 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 +#dump 2 all image 25 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 -#dump 3 all movie 25 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 +#dump 3 all movie 25 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 -thermo 50 +thermo 50 -run 250 +run 250 run 250 diff --git a/examples/balance/in.balance.neigh.static b/examples/balance/in.balance.neigh.static index c3c061bcbe..28fd5eaa9b 100644 --- a/examples/balance/in.balance.neigh.static +++ b/examples/balance/in.balance.neigh.static @@ -1,51 +1,51 @@ # 3d Lennard-Jones melt -units lj -atom_style atomic +units lj +atom_style atomic processors * 1 1 -variable factor index 1.0 +variable factor index 1.0 -lattice fcc 0.8442 -region box block 0 10 0 10 0 10 -create_box 3 box -create_atoms 1 box -mass * 1.0 +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 3 box +create_atoms 1 box +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 -velocity all create 1.0 87287 +velocity all create 1.0 87287 -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 pair_coeff * 2 1.0 1.0 5.0 -neighbor 0.3 bin -neigh_modify every 2 delay 4 check yes +neighbor 0.3 bin +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 & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 +#dump 2 all image 25 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 -#dump 3 all movie 25 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 +#dump 3 all movie 25 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 -thermo 50 -run 250 post no -balance 1.0 shift x 10 1.0 weight neigh 0.8 +thermo 50 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 -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 -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 diff --git a/examples/balance/in.balance.var.dynamic b/examples/balance/in.balance.var.dynamic index 0c49106cdf..846c0c1fdb 100644 --- a/examples/balance/in.balance.var.dynamic +++ b/examples/balance/in.balance.var.dynamic @@ -1,65 +1,65 @@ # 3d Lennard-Jones melt -units lj -atom_style atomic +units lj +atom_style atomic processors * 1 1 -lattice fcc 0.8442 -region box block 0 10 0 10 0 10 -create_box 3 box -create_atoms 1 box -mass * 1.0 +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 3 box +create_atoms 1 box +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 -velocity all create 1.0 87287 +velocity all create 1.0 87287 -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 pair_coeff * 2 1.0 1.0 5.0 -neighbor 0.3 bin -neigh_modify every 2 delay 4 check yes -fix p all property/atom d_WEIGHT -compute p all property/atom d_WEIGHT +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes +fix p all property/atom d_WEIGHT +compute p all property/atom d_WEIGHT -group fast type 1 -group slow type 2 -balance 1.0 shift x 10 1.0 & +group fast type 1 +group slow type 2 +balance 1.0 shift x 10 1.0 & 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 -variable maximb equal f_0[1] -variable iter equal f_0[2] -variable prev equal f_0[3] -variable final equal f_0 +variable maximb equal f_0[1] +variable iter equal f_0[2] +variable prev equal f_0[3] +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 custom 50 dump.lammpstrj id type x y z c_p +#dump id all atom 50 dump.melt +#dump id all custom 50 dump.lammpstrj id type x y z c_p -#dump 2 all image 25 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 +#dump 2 all image 25 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 -#dump 3 all movie 25 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 +#dump 3 all movie 25 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 -thermo 50 -run 500 -run 500 +thermo 50 +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 -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 run 500