forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15648 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
f280bd32a6
commit
063307c71c
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@ -0,0 +1,55 @@
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# 3d Lennard-Jones melt
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units lj
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atom_style atomic
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processors * 1 1
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lattice fcc 0.8442
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region box block 0 10 0 10 0 10
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create_box 3 box
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create_atoms 1 box
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mass * 1.0
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region long block 3 6 0 10 0 10
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set region long type 2
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velocity all create 1.0 87287
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.0 2.5
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pair_coeff * 2 1.0 1.0 5.0
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neighbor 0.3 bin
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neigh_modify every 2 delay 4 check yes
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fix p all property/atom d_WEIGHT
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compute p all property/atom d_WEIGHT
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fix 0 all balance 50 1.0 shift x 10 1.0 &
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weight time 1.0 weight store WEIGHT
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variable maximb equal f_0[1]
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variable iter equal f_0[2]
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variable prev equal f_0[3]
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variable final equal f_0
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#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
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fix 1 all nve
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#dump id all atom 50 dump.melt
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#dump id all custom 50 dump.lammpstrj id type x y z c_p
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#dump 2 all image 25 image.*.jpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 3
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#dump 3 all movie 25 movie.mpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3
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thermo 50
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run 500
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run 500
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fix 0 all balance 50 1.0 shift x 5 1.0 &
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weight neigh 0.5 weight time 0.66 weight store WEIGHT
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run 500
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run 500
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@ -0,0 +1,48 @@
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# 3d Lennard-Jones melt
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units lj
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atom_style atomic
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processors * 1 1
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variable factor index 1.0
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lattice fcc 0.8442
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region box block 0 10 0 10 0 10
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create_box 3 box
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create_atoms 1 box
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mass * 1.0
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region long block 3 6 0 10 0 10
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set region long type 2
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velocity all create 1.0 87287
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.0 2.5
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pair_coeff * 2 1.0 1.0 5.0
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neighbor 0.3 bin
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neigh_modify every 2 delay 4 check yes
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group fast type 1
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group slow type 2
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balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
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fix 1 all nve
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#dump id all atom 50 dump.melt
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#dump 2 all image 25 image.*.jpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 3
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#dump 3 all movie 25 movie.mpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3
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thermo 50
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run 250
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balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
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run 250
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balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
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run 250
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@ -0,0 +1,47 @@
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# 3d Lennard-Jones melt
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units lj
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atom_style atomic
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processors * 1 1
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variable factor index 1.0
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lattice fcc 0.8442
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region box block 0 10 0 10 0 10
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create_box 3 box
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create_atoms 1 box
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mass * 1.0
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region long block 3 6 0 10 0 10
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set region long type 2
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velocity all create 1.0 87287
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.0 2.5
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pair_coeff * 2 1.0 1.0 5.0
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neighbor 0.3 bin
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neigh_modify every 2 delay 4 check yes
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group fast type 1
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group slow type 2
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balance 1.0 shift x 5 1.1 &
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weight group 2 fast 1.0 slow ${factor} # out weighted.txt
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fix 0 all balance 10 1.0 shift x 5 1.1 &
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weight group 2 fast 1.0 slow ${factor}
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fix 1 all nve
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#dump id all atom 50 dump.melt
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#dump 2 all image 25 image.*.jpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 3
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#dump 3 all movie 25 movie.mpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3
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thermo 50
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run 250
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@ -0,0 +1,54 @@
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# 3d Lennard-Jones melt
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units lj
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atom_style atomic
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processors * 1 1
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variable factor index 1.0
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lattice fcc 0.8442
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region box block 0 10 0 10 0 10
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create_box 3 box
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create_atoms 1 box
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mass * 1.0
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region long block 3 6 0 10 0 10
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set region long type 2
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velocity all create 1.0 87287
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.0 2.5
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pair_coeff * 2 1.0 1.0 5.0
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neighbor 0.3 bin
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neigh_modify every 2 delay 4 check yes
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balance 1.0 shift x 5 1.1 # out unweighted.txt
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balance 1.0 x uniform
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variable weight atom (type==1)*1.0+(type==2)*v_factor
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balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
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balance 1.0 x uniform
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group fast type 1
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group slow type 2
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balance 1.0 shift x 5 1.1 &
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weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt
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fix 1 all nve
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#dump id all atom 50 dump.melt
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#dump 2 all image 25 image.*.jpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 3
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#dump 3 all movie 25 movie.mpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3
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thermo 50
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run 250
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@ -0,0 +1,47 @@
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# 3d Lennard-Jones melt
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units lj
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#atom_style charge
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processors * 1 1
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lattice fcc 0.8442
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region box block 0 10 0 10 0 10
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create_box 3 box
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create_atoms 1 box
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mass * 1.0
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region long block 3 6 0 10 0 10
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set region long type 2
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#set type 1:2 charge 0.0
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velocity all create 1.0 87287
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pair_style lj/long/coul/long long off 2.5
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pair_coeff * * 1.0 1.0 2.5
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pair_coeff * 2 1.0 1.0 5.0
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kspace_style pppm/disp 1.0e-4
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kspace_modify gewald/disp 0.1
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neighbor 0.3 bin
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neigh_modify every 2 delay 4 check yes
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group fast type 1
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group slow type 2
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fix 0 all balance 20 1.0 shift x 5 1.0 &
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weight group 2 fast 1.0 slow 2.0 weight time 0.66
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fix 1 all nve
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#dump id all atom 50 dump.melt
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#dump 2 all image 25 image.*.jpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 3
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#dump 3 all movie 25 movie.mpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3
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thermo 50
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run 500
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@ -0,0 +1,53 @@
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# 3d Lennard-Jones melt
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units lj
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atom_style atomic
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processors * 1 1
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lattice fcc 0.8442
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region box block 0 10 0 10 0 10
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create_box 3 box
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create_atoms 1 box
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mass * 1.0
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region long block 3 6 0 10 0 10
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set region long type 2
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velocity all create 1.0 87287
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.0 2.5
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pair_coeff * 2 1.0 1.0 5.0
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neighbor 0.3 bin
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neigh_modify every 2 delay 4 check yes
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fix p all property/atom d_WEIGHT
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fix 0 all balance 50 1.0 shift x 5 1.0 &
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weight neigh 0.8 weight store WEIGHT
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compute p all property/atom d_WEIGHT
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variable maximb equal f_0[1]
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variable iter equal f_0[2]
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variable prev equal f_0[3]
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variable final equal f_0
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#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
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fix 1 all nve
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#dump id all atom 50 dump.melt
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#dump id all custom 50 dump.lammpstrj id type x y z c_p
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#dump 2 all image 25 image.*.jpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 3
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#dump 3 all movie 25 movie.mp4 c_p type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red
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thermo 50
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run 500
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run 500
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run 500
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run 500
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@ -0,0 +1,53 @@
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# 3d Lennard-Jones melt
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units lj
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atom_style atomic
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processors * 1 1
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lattice fcc 0.8442
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region box block 0 10 0 10 0 10
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create_box 3 box
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create_atoms 1 box
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mass * 1.0
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region long block 3 6 0 10 0 10
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set region long type 2
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velocity all create 1.0 87287
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.0 2.5
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pair_coeff * 2 1.0 1.0 5.0
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comm_style tiled
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neighbor 0.3 bin
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neigh_modify every 2 delay 4 check yes
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fix p all property/atom d_WEIGHT
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fix 0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT
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compute p all property/atom d_WEIGHT
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variable maximb equal f_0[1]
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variable iter equal f_0[2]
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variable prev equal f_0[3]
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variable final equal f_0
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#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
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fix 1 all nve
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#dump id all atom 50 dump.melt
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#dump id all custom 50 dump.lammpstrj id type x y z c_p
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#dump 2 all image 25 image.*.jpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 3
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#dump 3 all movie 25 movie.mpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3
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thermo 50
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run 250
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run 250
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@ -0,0 +1,51 @@
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# 3d Lennard-Jones melt
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units lj
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atom_style atomic
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processors * 1 1
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|
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variable factor index 1.0
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|
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lattice fcc 0.8442
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region box block 0 10 0 10 0 10
|
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create_box 3 box
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create_atoms 1 box
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mass * 1.0
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region long block 3 6 0 10 0 10
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set region long type 2
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velocity all create 1.0 87287
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|
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.0 2.5
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pair_coeff * 2 1.0 1.0 5.0
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|
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neighbor 0.3 bin
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neigh_modify every 2 delay 4 check yes
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|
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balance 1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt
|
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|
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fix 1 all nve
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#dump id all atom 50 dump.melt
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#dump 2 all image 25 image.*.jpg type type &
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# axes yes 0.8 0.02 view 60 -30
|
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#dump_modify 2 pad 3
|
||||
|
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#dump 3 all movie 25 movie.mpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3
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thermo 50
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run 250 post no
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balance 1.0 shift x 10 1.0 weight neigh 0.8
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run 250 post no
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balance 1.0 shift x 10 1.0 weight neigh 0.8
|
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run 250 post no
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balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
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run 250
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balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
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run 250
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@ -0,0 +1,66 @@
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# 3d Lennard-Jones melt
|
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|
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units lj
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atom_style atomic
|
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processors * 1 1
|
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|
||||
lattice fcc 0.8442
|
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region box block 0 10 0 10 0 10
|
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create_box 3 box
|
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create_atoms 1 box
|
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mass * 1.0
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|
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region long block 3 6 0 10 0 10
|
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set region long type 2
|
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|
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velocity all create 1.0 87287
|
||||
|
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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
|
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|
||||
group fast type 1
|
||||
group slow type 2
|
||||
balance 1.0 shift x 10 1.0 &
|
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weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
|
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variable lastweight atom c_p
|
||||
|
||||
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]
|
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variable iter equal f_0[2]
|
||||
variable prev equal f_0[3]
|
||||
variable final equal f_0
|
||||
|
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#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
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fix 1 all nve
|
||||
|
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#dump id all atom 50 dump.melt
|
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#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 3 all movie 25 movie.mpg type type &
|
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# axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
run 500
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||||
|
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balance 1.0 shift x 10 1.0 &
|
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weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
|
||||
|
||||
fix 0 all balance 50 1.0 shift x 5 1.0 &
|
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weight var lastweight weight neigh 0.5 weight store WEIGHT
|
||||
|
||||
run 500
|
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run 500
|
||||
|
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@ -0,0 +1,225 @@
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LAMMPS (26 Sep 2016)
|
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# 2d circle of particles inside a box with LJ walls
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|
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variable b index 0
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variable x index 50
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variable y index 20
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variable d index 20
|
||||
variable v index 5
|
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variable w index 2
|
||||
|
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units lj
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dimension 2
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||||
atom_style bond
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boundary f f p
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lattice hex 0.85
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||||
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
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region box block 0 $x 0 $y -0.5 0.5
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region box block 0 50 0 $y -0.5 0.5
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region box block 0 50 0 20 -0.5 0.5
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create_box 1 box bond/types 1 extra/bond/per/atom 6
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Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
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2 by 2 by 1 MPI processor grid
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region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
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region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
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region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
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||||
region circle sphere 11 6.7735026918962581988 0.0 10
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create_atoms 1 region circle
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Created 361 atoms
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mass 1 1.0
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||||
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velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 5 $w 0 sum yes
|
||||
velocity all set 5 2 0 sum yes
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 10.0 1.0 2.5
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||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 10.0 1.2
|
||||
|
||||
# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
|
||||
|
||||
special_bonds lj/coul 0 1 1
|
||||
0 = max # of 1-2 neighbors
|
||||
1 = max # of special neighbors
|
||||
create_bonds all all 1 1.0 1.5
|
||||
Neighbor list info ...
|
||||
2 neighbor list requests
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4 -> bins = 42 29 1
|
||||
Added 1014 bonds, new total = 1014
|
||||
6 = max # of 1-2 neighbors
|
||||
6 = max # of special neighbors
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
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 50 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 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
comm_modify cutoff 7.5
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom (c_1%10)+1
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 50 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#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
|
||||
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 7.5
|
||||
binsize = 1.4 -> bins = 42 29 1
|
||||
Memory usage per processor = 4.49421 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 25.701528 -2.2032569 3.1039469 3.2354571 1.0526316
|
||||
100 27.623422 -6.228166 2.6542136 1.2631579 1.0083102
|
||||
200 33.35302 -15.746749 3.2018248 1.2963989 1.0193906
|
||||
300 39.17734 -24.1557 4.9116986 1.2963989 1.0193906
|
||||
400 41.660701 -27.615203 8.6214679 1.3518006 1.0083102
|
||||
500 37.154928 -24.096947 3.2656178 1.3296399 1.0193906
|
||||
600 35.059889 -21.524278 2.3728491 1.3296399 1.0083102
|
||||
700 36.70511 -21.983922 3.299538 1.3296399 1.0083102
|
||||
800 39.54394 -25.667546 4.3058382 1.3961219 1.0083102
|
||||
900 37.868974 -24.379807 5.3176538 1.3518006 1.0083102
|
||||
1000 36.721328 -23.341363 5.8700266 1.3407202 1.0083102
|
||||
1100 35.646239 -23.3255 3.3762843 1.1855956 1.0083102
|
||||
1200 31.452912 -20.792985 5.4901357 1.1966759 1.0083102
|
||||
1300 32.276549 -21.245929 6.4153084 1.2077562 1.0193906
|
||||
1400 29.452751 -20.724401 2.174752 1.1855956 1.0083102
|
||||
1500 28.014757 -18.893532 1.7482766 1.1634349 1.0083102
|
||||
1600 26.222645 -16.78953 0.93944237 1.1966759 1.0304709
|
||||
1700 25.711888 -15.792639 0.20021405 1.0969529 1.0083102
|
||||
1800 24.412639 -13.217606 0.7091708 1.1966759 1.0083102
|
||||
1900 25.644324 -13.020594 1.3661224 1.1412742 1.0083102
|
||||
2000 24.556667 -13.580087 0.80121134 1.0637119 1.0083102
|
||||
2100 25.23657 -13.560862 1.2349706 1.1191136 1.0193906
|
||||
2200 26.456985 -13.804729 1.27046 1.1412742 1.0193906
|
||||
2300 26.416685 -13.212452 1.4096744 1.1412742 1.0083102
|
||||
2400 25.472914 -12.472527 1.5408641 1.1412742 1.0083102
|
||||
2500 25.216305 -12.597474 0.84328282 1.1412742 1.0083102
|
||||
2600 24.107024 -12.455199 1.5587978 1.2409972 1.0193906
|
||||
2700 26.840175 -15.533209 1.2944973 1.1745152 1.0083102
|
||||
2800 26.149759 -14.83948 4.0371126 1.0747922 1.0083102
|
||||
2900 24.651151 -14.934342 2.7634302 1.0747922 1.0193906
|
||||
3000 21.873123 -13.366381 -0.18605935 1.1301939 1.0083102
|
||||
3100 19.974658 -10.620844 -0.16366371 1.0637119 1.0193906
|
||||
3200 20.926558 -10.336663 -0.73116364 1.1080332 1.0083102
|
||||
3300 20.473772 -10.588752 -0.66017168 1.0858726 1.0304709
|
||||
3400 22.476649 -11.87982 1.0141731 1.0747922 1.0083102
|
||||
3500 24.02361 -12.532787 1.4116935 1.1191136 1.0083102
|
||||
3600 22.922792 -12.328391 -0.27783338 1.0969529 1.0083102
|
||||
3700 21.772971 -10.716922 0.95739835 1.1523546 1.0083102
|
||||
3800 21.597174 -10.839031 0.67958603 1.1191136 1.0193906
|
||||
3900 21.883448 -11.258422 -0.40592732 1.0637119 1.0193906
|
||||
4000 22.815486 -10.891868 1.6123322 1.1301939 1.0193906
|
||||
4100 23.276599 -11.400134 0.65653972 1.0415512 1.0193906
|
||||
4200 22.543441 -11.530245 0.074132899 1.1523546 1.0193906
|
||||
4300 22.863379 -10.809451 0.27552824 1.1412742 1.0193906
|
||||
4400 22.475073 -11.125735 1.7708547 1.1191136 1.0193906
|
||||
4500 23.500125 -11.680919 0.91347563 1.0858726 1.0083102
|
||||
4600 21.1812 -11.767353 0.095659263 1.1191136 1.0193906
|
||||
4700 22.950759 -12.108158 0.083009642 1.1966759 1.0083102
|
||||
4800 22.12306 -11.455893 0.47932308 1.1080332 1.0083102
|
||||
4900 23.297573 -11.823246 0.93733479 1.0969529 1.0083102
|
||||
5000 22.98743 -12.014836 0.36186604 1.1080332 1.0083102
|
||||
5100 23.081456 -11.54226 0.73473004 1.0747922 1.0193906
|
||||
5200 20.980311 -11.493036 -0.71555187 1.0637119 1.0193906
|
||||
5300 21.468406 -11.18497 0.54579843 1.0304709 1.0193906
|
||||
5400 22.75839 -10.856825 0.94407228 1.1191136 1.0083102
|
||||
5500 22.705652 -12.112469 0.4753399 1.1412742 1.0083102
|
||||
5600 22.391177 -12.530712 1.0180383 1.1412742 1.0083102
|
||||
5700 21.832834 -11.368512 0.88281166 1.0415512 1.0083102
|
||||
5800 22.850002 -11.948876 -0.46874747 1.0747922 1.0083102
|
||||
5900 21.135991 -12.358431 -0.48932559 1.0526316 1.0193906
|
||||
6000 22.071115 -11.433484 0.49653696 1.0747922 1.0304709
|
||||
6100 21.91427 -11.458553 -0.030708226 1.0637119 1.0193906
|
||||
6200 24.173206 -13.110269 -0.13661363 1.1412742 1.0083102
|
||||
6300 22.204413 -11.373556 1.6254012 1.0747922 1.0304709
|
||||
6400 23.259022 -11.634614 1.4472592 1.1412742 1.0193906
|
||||
6500 22.185287 -11.606998 0.66488201 1.0415512 1.0083102
|
||||
6600 21.329653 -10.989853 0.31700842 1.1301939 1.0083102
|
||||
6700 21.903749 -10.335477 1.3749575 1.0637119 1.0083102
|
||||
6800 21.188714 -10.545014 1.3448408 1.0415512 1.0083102
|
||||
6900 22.683005 -11.254371 0.5048545 1.1523546 1.0193906
|
||||
7000 21.224439 -9.7325551 0.71666112 1.0637119 1.0083102
|
||||
7100 21.712624 -10.594397 0.3657261 1.0858726 1.0193906
|
||||
7200 22.115857 -10.479237 0.95528164 1.0969529 1.0193906
|
||||
7300 22.075732 -11.255 -0.35340754 1.0526316 1.0193906
|
||||
7400 21.659767 -10.238454 -0.063639729 1.1523546 1.0083102
|
||||
7500 21.966354 -10.654264 0.36298903 1.0747922 1.0083102
|
||||
7600 21.541195 -11.151416 0.96453416 1.1080332 1.0193906
|
||||
7700 23.517228 -12.266781 0.49603585 1.1523546 1.0193906
|
||||
7800 21.665911 -11.832323 0.47104209 1.1080332 1.0083102
|
||||
7900 23.469372 -12.358423 -0.757413 1.0747922 1.0193906
|
||||
8000 21.699467 -11.462824 -0.73009236 1.0415512 1.0083102
|
||||
8100 21.583783 -10.21474 0.98837038 1.0969529 1.0193906
|
||||
8200 21.804998 -10.916922 -0.53268178 1.0858726 1.0083102
|
||||
8300 21.291145 -10.875356 0.81277146 1.0858726 1.0193906
|
||||
8400 21.939964 -10.726547 0.95830844 1.0415512 1.0193906
|
||||
8500 23.600157 -11.041255 -0.14583876 1.0747922 1.0083102
|
||||
8600 22.37787 -10.946852 1.0360646 1.0415512 1.0083102
|
||||
8700 23.591205 -11.524803 1.1877377 1.0526316 1.0304709
|
||||
8800 22.567007 -11.4629 0.4360461 1.0526316 1.0083102
|
||||
8900 22.11289 -11.772849 -0.019132631 1.0304709 1.0193906
|
||||
9000 22.814946 -11.705633 0.59029789 1.0747922 1.0083102
|
||||
9100 22.58487 -11.431283 0.9884223 1.1634349 1.0083102
|
||||
9200 23.283939 -11.825534 0.68358625 1.0637119 1.0083102
|
||||
9300 23.292444 -11.365494 0.78631005 1.0526316 1.0083102
|
||||
9400 21.748634 -10.16176 0.59185916 1.0969529 1.0083102
|
||||
9500 21.644797 -10.00944 1.1450108 1.0637119 1.0304709
|
||||
9600 23.01957 -10.683211 1.5735291 1.0637119 1.0193906
|
||||
9700 21.207989 -10.344668 0.34401867 1.0969529 1.0083102
|
||||
9800 22.035363 -10.849581 -0.14118639 1.0304709 1.0083102
|
||||
9900 21.839653 -10.008407 0.96570633 1.0526316 1.0193906
|
||||
10000 22.845561 -10.238723 0.74236932 1.0858726 1.0083102
|
||||
Loop time of 0.812716 on 4 procs for 10000 steps with 361 atoms
|
||||
|
||||
Performance: 5315508.362 tau/day, 12304.418 timesteps/s
|
||||
98.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.12434 | 0.13482 | 0.14506 | 2.5 | 16.59
|
||||
Bond | 0.053339 | 0.058165 | 0.062916 | 1.9 | 7.16
|
||||
Neigh | 0.28554 | 0.29233 | 0.29933 | 0.9 | 35.97
|
||||
Comm | 0.16602 | 0.19226 | 0.21833 | 4.3 | 23.66
|
||||
Output | 0.0017536 | 0.0019155 | 0.0022504 | 0.4 | 0.24
|
||||
Modify | 0.040126 | 0.040341 | 0.04054 | 0.1 | 4.96
|
||||
Other | | 0.09288 | | | 11.43
|
||||
|
||||
Nlocal: 90.25 ave 91 max 90 min
|
||||
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 198.25 ave 206 max 191 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Neighs: 667.75 ave 751 max 627 min
|
||||
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 2671
|
||||
Ave neighs/atom = 7.39889
|
||||
Ave special neighs/atom = 5.61773
|
||||
Neighbor list builds = 4832
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
|
|
@ -0,0 +1,524 @@
|
|||
LAMMPS (26 Sep 2016)
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
variable b index 0
|
||||
|
||||
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
|
||||
dimension 2
|
||||
atom_style bond
|
||||
boundary f f p
|
||||
|
||||
lattice hex 0.85
|
||||
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
|
||||
region box block 0 $x 0 $y -0.5 0.5
|
||||
region box block 0 50 0 $y -0.5 0.5
|
||||
region box block 0 50 0 20 -0.5 0.5
|
||||
create_box 1 box bond/types 1 extra/bond/per/atom 6
|
||||
Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 0.3 $w 0 sum yes
|
||||
velocity all set 0.3 0.08 0 sum yes
|
||||
|
||||
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 all all 1 1.0 1.5
|
||||
Neighbor list info ...
|
||||
2 neighbor list requests
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4 -> bins = 42 29 1
|
||||
Added 1014 bonds, new total = 1014
|
||||
6 = max # of 1-2 neighbors
|
||||
30 = max # of 1-3 neighbors
|
||||
180 = max # of 1-4 neighbors
|
||||
36 = max # of special neighbors
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
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 50 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 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom (c_1%10)+1
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 200 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#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
|
||||
|
||||
run 40000
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4 -> bins = 42 29 1
|
||||
Memory usage per processor = 6.41878 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 0.57437856 0 0.26099453 3.2354571 1.0526316
|
||||
100 0.29756515 0 0.10149401 1.0193906 1.0083102
|
||||
200 0.35394813 0 0.075159099 1.0304709 1.0083102
|
||||
300 0.39245849 0 0.033002384 1.0304709 1.0193906
|
||||
400 0.34078347 0 -0.020825841 1.0304709 1.0083102
|
||||
500 0.35201095 0 -0.062637506 1.0193906 1.0083102
|
||||
600 0.34014717 0 -0.11122965 1.0415512 1.0083102
|
||||
700 0.3323524 0 -0.11598015 1.0193906 1.0083102
|
||||
800 0.35116047 0 -0.096162395 1.0083102 1.0193906
|
||||
900 0.35695352 0 -0.01385176 1.0526316 1.0193906
|
||||
1000 0.36986539 0 0.056772858 1.0083102 1.0083102
|
||||
1100 0.34584644 0 0.084941323 1.0193906 1.0083102
|
||||
1200 0.31921435 0 0.10545078 1.0415512 1.0193906
|
||||
1300 0.32952819 0 0.124902 1.0083102 1.0083102
|
||||
1400 0.34497365 0 0.12662081 1.0193906 1.0083102
|
||||
1500 0.33429243 0 0.096230972 1.0526316 1.0193906
|
||||
1600 0.33765387 0 0.025800542 1.0304709 1.0193906
|
||||
1700 0.35134464 0 -0.04422593 1.0415512 1.0083102
|
||||
1800 0.35003859 0 -0.096745576 1.0304709 1.0083102
|
||||
1900 0.33839618 0 -0.095465943 1.0193906 1.0083102
|
||||
2000 0.33732078 0 -0.094652802 1.0083102 1.0083102
|
||||
2100 0.34552238 0 -0.076729261 1.0304709 1.0083102
|
||||
2200 0.34893142 0 -0.036853228 1.0304709 1.0193906
|
||||
2300 0.35379341 0 0.021124847 1.0304709 1.0304709
|
||||
2400 0.34829744 0 0.09230184 1.0304709 1.0193906
|
||||
2500 0.33038141 0 0.1399855 1.0193906 1.0193906
|
||||
2600 0.30983019 0 0.12754742 1.0193906 1.0083102
|
||||
2700 0.32992561 0 0.10485138 1.0415512 1.0304709
|
||||
2800 0.34604747 0 0.066174138 1.0083102 1.0083102
|
||||
2900 0.3444791 0 0.036590652 1.0193906 1.0193906
|
||||
3000 0.34721342 0 -0.023793368 1.0193906 1.0083102
|
||||
3100 0.33404314 0 -0.08374223 1.0415512 1.0083102
|
||||
3200 0.33019355 0 -0.12715599 1.0083102 1.0083102
|
||||
3300 0.33515177 0 -0.12217394 1.0193906 1.0083102
|
||||
3400 0.33628481 0 -0.070877624 1.0193906 1.0083102
|
||||
3500 0.34257038 0 -0.021612062 1.0304709 1.0083102
|
||||
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|
||||
28100 0.32147461 0 -0.0058543412 1.0083102 1.0083102
|
||||
28200 0.35532383 0 0.013646951 1.0304709 1.0083102
|
||||
28300 0.31507942 0 0.026532255 1.0415512 1.0083102
|
||||
28400 0.32711006 0 0.033214981 1.0193906 1.0083102
|
||||
28500 0.34472462 0 0.028050837 1.0304709 1.0193906
|
||||
28600 0.33708059 0 0.019115676 1.0083102 1.0083102
|
||||
28700 0.34478087 0 0.023743689 1.0304709 1.0193906
|
||||
28800 0.34546686 0 0.0081772997 1.0304709 1.0083102
|
||||
28900 0.34004886 0 0.017771865 1.0415512 1.0193906
|
||||
29000 0.33604232 0 -0.010505671 1.0304709 1.0193906
|
||||
29100 0.33541374 0 -0.016273261 1.0083102 1.0083102
|
||||
29200 0.34347489 0 -0.010002306 1.0083102 1.0083102
|
||||
29300 0.34083904 0 0.0089701784 1.0193906 1.0193906
|
||||
29400 0.34846892 0 0.020765104 1.0083102 1.0083102
|
||||
29500 0.3416255 0 0.022650856 1.0304709 1.0083102
|
||||
29600 0.33725496 0 0.020693083 1.0193906 1.0193906
|
||||
29700 0.34480638 0 0.024317128 1.0304709 1.0083102
|
||||
29800 0.31459471 0 0.023097895 1.0083102 1.0083102
|
||||
29900 0.33014448 0 0.03114046 1.0193906 1.0083102
|
||||
30000 0.33741498 0 0.015624314 1.0083102 1.0193906
|
||||
30100 0.32598657 0 -0.0018860541 1.0415512 1.0193906
|
||||
30200 0.34855815 0 0.0017983372 1.0083102 1.0083102
|
||||
30300 0.33375921 0 0.0010991235 1.0083102 1.0193906
|
||||
30400 0.35008944 0 -0.0027316177 1.0415512 1.0083102
|
||||
30500 0.33279729 0 -0.0035788551 1.0193906 1.0193906
|
||||
30600 0.33868746 0 -0.0016249482 1.0083102 1.0193906
|
||||
30700 0.33597034 0 -0.0014524001 1.0193906 1.0193906
|
||||
30800 0.3227257 0 0.016353457 1.0415512 1.0193906
|
||||
30900 0.32676516 0 0.027396654 1.0193906 1.0083102
|
||||
31000 0.34083982 0 0.031606413 1.0415512 1.0193906
|
||||
31100 0.32165238 0 0.013583368 1.0193906 1.0083102
|
||||
31200 0.3428492 0 0.020486611 1.0304709 1.0193906
|
||||
31300 0.32372541 0 0.01215566 1.0083102 1.0083102
|
||||
31400 0.32734692 0 0.016229397 1.0083102 1.0083102
|
||||
31500 0.33089262 0 0.0060426618 1.0083102 1.0083102
|
||||
31600 0.34273493 0 -0.013456537 1.0083102 1.0083102
|
||||
31700 0.32723905 0 -0.019243766 1.0193906 1.0083102
|
||||
31800 0.33636488 0 0.0027814902 1.0083102 1.0083102
|
||||
31900 0.32834805 0 0.00706877 1.0083102 1.0193906
|
||||
32000 0.33995148 0 0.0018383309 1.0193906 1.0193906
|
||||
32100 0.33412282 0 0.0076455933 1.0083102 1.0083102
|
||||
32200 0.34334884 0 0.023586129 1.0083102 1.0083102
|
||||
32300 0.32778925 0 0.020564321 1.0193906 1.0083102
|
||||
32400 0.33163443 0 0.038878463 1.0193906 1.0083102
|
||||
32500 0.32290345 0 0.022247461 1.0193906 1.0193906
|
||||
32600 0.34113954 0 0.010966365 1.0304709 1.0193906
|
||||
32700 0.33390633 0 0.0037777555 1.0193906 1.0083102
|
||||
32800 0.34385341 0 0.010556575 1.0193906 1.0193906
|
||||
32900 0.32137047 0 0.00022027143 1.0526316 1.0193906
|
||||
33000 0.32079172 0 -0.017261272 1.0193906 1.0193906
|
||||
33100 0.33570882 0 -0.0051942206 1.0083102 1.0083102
|
||||
33200 0.34320894 0 -0.011515281 1.0304709 1.0083102
|
||||
33300 0.32794746 0 -0.0018153673 1.0083102 1.0193906
|
||||
33400 0.33060982 0 0.027118146 1.0193906 1.0083102
|
||||
33500 0.33641809 0 0.02143035 1.0083102 1.0083102
|
||||
33600 0.33643061 0 0.020833068 1.0193906 1.0083102
|
||||
33700 0.3485949 0 0.030918751 1.0193906 1.0083102
|
||||
33800 0.3283985 0 0.01947613 1.0193906 1.0083102
|
||||
33900 0.31959761 0 0.021128147 1.0083102 1.0193906
|
||||
34000 0.33897984 0 0.015270986 1.0193906 1.0083102
|
||||
34100 0.32392267 0 0.0020130852 1.0304709 1.0193906
|
||||
34200 0.33084514 0 -0.024316708 1.0193906 1.0193906
|
||||
34300 0.3342259 0 -0.0059047764 1.0193906 1.0304709
|
||||
34400 0.33385098 0 0.0063818721 1.0193906 1.0083102
|
||||
34500 0.33255603 0 -0.01023837 1.0083102 1.0304709
|
||||
34600 0.34766173 0 0.0056703013 1.0193906 1.0083102
|
||||
34700 0.339822 0 0.0061648559 1.0083102 1.0193906
|
||||
34800 0.33902329 0 0.030037037 1.0415512 1.0193906
|
||||
34900 0.3216153 0 0.027996689 1.0304709 1.0083102
|
||||
35000 0.32701056 0 0.024778517 1.0193906 1.0193906
|
||||
35100 0.3124942 0 0.011316548 1.0193906 1.0193906
|
||||
35200 0.34486416 0 0.011670127 1.0193906 1.0193906
|
||||
35300 0.33275353 0 0.020491246 1.0193906 1.0193906
|
||||
35400 0.33618763 0 0.014678874 1.0083102 1.0193906
|
||||
35500 0.32352282 0 -0.018568683 1.0193906 1.0193906
|
||||
35600 0.32617903 0 -0.012796912 1.0193906 1.0193906
|
||||
35700 0.32378048 0 -0.021318585 1.0193906 1.0083102
|
||||
35800 0.3371086 0 -0.0023678632 1.0193906 1.0193906
|
||||
35900 0.33818476 0 0.011197742 1.0193906 1.0083102
|
||||
36000 0.35142144 0 0.022520935 1.0083102 1.0193906
|
||||
36100 0.35147297 0 0.020277852 1.0193906 1.0083102
|
||||
36200 0.33489465 0 0.014564878 1.0415512 1.0083102
|
||||
36300 0.33841515 0 0.036439962 1.0193906 1.0193906
|
||||
36400 0.32301096 0 0.019966746 1.0304709 1.0083102
|
||||
36500 0.35612028 0 0.036509556 1.0083102 1.0083102
|
||||
36600 0.33841597 0 -0.0042180605 1.0193906 1.0193906
|
||||
36700 0.34477654 0 -0.0052770853 1.0193906 1.0193906
|
||||
36800 0.33804317 0 -0.013751733 1.0083102 1.0083102
|
||||
36900 0.35003816 0 -0.0021184393 1.0083102 1.0193906
|
||||
37000 0.32965041 0 -0.020900951 1.0193906 1.0083102
|
||||
37100 0.34653095 0 -0.013667977 1.0193906 1.0083102
|
||||
37200 0.35019871 0 -0.0071740923 1.0083102 1.0193906
|
||||
37300 0.34859745 0 0.02006041 1.0304709 1.0083102
|
||||
37400 0.35739859 0 0.020892822 1.0193906 1.0083102
|
||||
37500 0.34128859 0 0.041072111 1.0193906 1.0083102
|
||||
37600 0.33781905 0 0.023376738 1.0193906 1.0083102
|
||||
37700 0.32961874 0 0.030953741 1.0193906 1.0083102
|
||||
37800 0.343987 0 0.029579795 1.0083102 1.0083102
|
||||
37900 0.33610448 0 0.036836828 1.0415512 1.0304709
|
||||
38000 0.32757228 0 0.020902031 1.0193906 1.0193906
|
||||
38100 0.32735808 0 0.019544751 1.0193906 1.0083102
|
||||
38200 0.35646953 0 0.044607528 1.0083102 1.0304709
|
||||
38300 0.32509773 0 0.03610738 1.0193906 1.0083102
|
||||
38400 0.32111741 0 0.034474043 1.0193906 1.0193906
|
||||
38500 0.30590608 0 0.053461212 1.0304709 1.0083102
|
||||
38600 0.32322402 0 0.053453832 1.0193906 1.0304709
|
||||
38700 0.33843057 0 0.076264534 1.0083102 1.0193906
|
||||
38800 0.31350741 0 0.064733869 1.0415512 1.0083102
|
||||
38900 0.31943061 0 0.067836769 1.0304709 1.0083102
|
||||
39000 0.33775583 0 0.0788316 1.0193906 1.0193906
|
||||
39100 0.34256036 0 0.075874935 1.0083102 1.0193906
|
||||
39200 0.33128527 0 0.071610976 1.0193906 1.0083102
|
||||
39300 0.34519653 0 0.046257301 1.0193906 1.0083102
|
||||
39400 0.34351844 0 0.052422917 1.0304709 1.0304709
|
||||
39500 0.35716037 0 0.048916058 1.0304709 1.0083102
|
||||
39600 0.34000737 0 0.016149089 1.0304709 1.0083102
|
||||
39700 0.34587892 0 0.021619621 1.0526316 1.0083102
|
||||
39800 0.34878036 0 0.0092881327 1.0083102 1.0193906
|
||||
39900 0.35225411 0 -0.011341599 1.0083102 1.0193906
|
||||
40000 0.36309266 0 0.0050869295 1.0304709 1.0083102
|
||||
Loop time of 1.07961 on 4 procs for 40000 steps with 361 atoms
|
||||
|
||||
Performance: 16005824.195 tau/day, 37050.519 timesteps/s
|
||||
99.1% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.019289 | 0.021061 | 0.024797 | 1.5 | 1.95
|
||||
Bond | 0.21005 | 0.23732 | 0.26838 | 5.0 | 21.98
|
||||
Neigh | 0.15978 | 0.16143 | 0.16328 | 0.4 | 14.95
|
||||
Comm | 0.2817 | 0.32626 | 0.36457 | 5.8 | 30.22
|
||||
Output | 0.0069985 | 0.0075181 | 0.0087821 | 0.8 | 0.70
|
||||
Modify | 0.1463 | 0.15235 | 0.16128 | 1.5 | 14.11
|
||||
Other | | 0.1737 | | | 16.09
|
||||
|
||||
Nlocal: 90.25 ave 91 max 89 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
Nghost: 59.25 ave 61 max 56 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 2 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 0
|
||||
Ave neighs/atom = 0
|
||||
Ave special neighs/atom = 31.0249
|
||||
Neighbor list builds = 3079
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
|
|
@ -0,0 +1,221 @@
|
|||
LAMMPS (26 Sep 2016)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
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 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
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
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 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
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65 -> bins = 7 7 7
|
||||
Memory usage per processor = 3.0442 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
||||
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137
|
||||
350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 4738.2137
|
||||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
Loop time of 2.31899 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 93143.824 tau/day, 215.611 timesteps/s
|
||||
99.4% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1238 | 1.43 | 1.6724 | 19.4 | 61.66
|
||||
Neigh | 0.26414 | 0.3845 | 0.55604 | 20.2 | 16.58
|
||||
Comm | 0.36444 | 0.48475 | 0.61759 | 15.3 | 20.90
|
||||
Output | 0.00027871 | 0.00032145 | 0.00035334 | 0.2 | 0.01
|
||||
Modify | 0.0064867 | 0.0086303 | 0.011487 | 2.3 | 0.37
|
||||
Other | | 0.01078 | | | 0.46
|
||||
|
||||
Nlocal: 1000 ave 1565 max 584 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8752 ave 9835 max 8078 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 149308 ave 161748 max 133300 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 597231
|
||||
Ave neighs/atom = 149.308
|
||||
Neighbor list builds = 50
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Memory usage per processor = 3.06519 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137
|
||||
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 4738.2137
|
||||
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 4738.2137
|
||||
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 4738.2137
|
||||
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 4738.2137
|
||||
800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 4738.2137
|
||||
850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 4738.2137
|
||||
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137
|
||||
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
Loop time of 2.32391 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 92946.753 tau/day, 215.155 timesteps/s
|
||||
99.4% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1054 | 1.4081 | 1.6402 | 19.8 | 60.59
|
||||
Neigh | 0.28061 | 0.4047 | 0.57291 | 19.7 | 17.41
|
||||
Comm | 0.38485 | 0.4918 | 0.62503 | 15.5 | 21.16
|
||||
Output | 0.00028014 | 0.00031483 | 0.00032997 | 0.1 | 0.01
|
||||
Modify | 0.0064781 | 0.0084658 | 0.011106 | 2.2 | 0.36
|
||||
Other | | 0.01051 | | | 0.45
|
||||
|
||||
Nlocal: 1000 ave 1560 max 593 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8716.25 ave 9788 max 8009 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 150170 ave 164293 max 129469 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 600678
|
||||
Ave neighs/atom = 150.169
|
||||
Neighbor list builds = 53
|
||||
Dangerous builds = 0
|
||||
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
|
||||
Memory usage per processor = 3.06519 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137
|
||||
1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 4738.2137
|
||||
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 4738.2137
|
||||
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 4738.2137
|
||||
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137
|
||||
1300 0.54134321 -6.2590728 0 -5.447261 -1.9170271 4738.2137
|
||||
1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137
|
||||
1400 0.53726924 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
|
||||
1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
|
||||
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
|
||||
Loop time of 2.13659 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 101095.806 tau/day, 234.018 timesteps/s
|
||||
99.6% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.3372 | 1.3773 | 1.4155 | 2.5 | 64.46
|
||||
Neigh | 0.22376 | 0.37791 | 0.57496 | 25.4 | 17.69
|
||||
Comm | 0.20357 | 0.36123 | 0.52777 | 25.5 | 16.91
|
||||
Output | 0.00029254 | 0.00034094 | 0.00039411 | 0.2 | 0.02
|
||||
Modify | 0.0056622 | 0.0082379 | 0.01147 | 2.9 | 0.39
|
||||
Other | | 0.01156 | | | 0.54
|
||||
|
||||
Nlocal: 1000 ave 1629 max 525 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 8647.25 ave 9725 max 7935 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 150494 ave 161009 max 143434 min
|
||||
Histogram: 1 1 0 0 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 601974
|
||||
Ave neighs/atom = 150.494
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Memory usage per processor = 3.06519 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
|
||||
1550 0.55327017 -6.2750125 0 -5.4453148 -1.9506584 4738.2137
|
||||
1600 0.54419003 -6.2612622 0 -5.4451812 -1.8559437 4738.2137
|
||||
1650 0.54710034 -6.2661978 0 -5.4457525 -1.8882831 4738.2137
|
||||
1700 0.53665689 -6.2504958 0 -5.4457117 -1.8068004 4738.2137
|
||||
1750 0.54864706 -6.2681124 0 -5.4453476 -1.8662646 4738.2137
|
||||
1800 0.54476202 -6.2615083 0 -5.4445696 -1.8352824 4738.2137
|
||||
1850 0.54142953 -6.2555505 0 -5.4436093 -1.8005654 4738.2137
|
||||
1900 0.53992431 -6.254135 0 -5.444451 -1.7768688 4738.2137
|
||||
1950 0.54665954 -6.2640971 0 -5.4443128 -1.7947032 4738.2137
|
||||
2000 0.54557798 -6.2625416 0 -5.4443793 -1.8072514 4738.2137
|
||||
Loop time of 2.17499 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 99310.978 tau/day, 229.887 timesteps/s
|
||||
99.6% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.3333 | 1.3705 | 1.397 | 2.0 | 63.01
|
||||
Neigh | 0.24071 | 0.41014 | 0.62928 | 26.6 | 18.86
|
||||
Comm | 0.19069 | 0.37486 | 0.53972 | 26.6 | 17.23
|
||||
Output | 0.00031614 | 0.00035483 | 0.00040388 | 0.2 | 0.02
|
||||
Modify | 0.0057304 | 0.0083074 | 0.01159 | 2.8 | 0.38
|
||||
Other | | 0.01083 | | | 0.50
|
||||
|
||||
Nlocal: 1000 ave 1628 max 523 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 8641.5 ave 9769 max 7941 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
Neighs: 151654 ave 163181 max 145045 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 606616
|
||||
Ave neighs/atom = 151.654
|
||||
Neighbor list builds = 56
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:09
|
||||
|
|
@ -0,0 +1,188 @@
|
|||
LAMMPS (26 Sep 2016)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
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
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65 -> bins = 7 7 7
|
||||
rebalancing time: 0.000447989 seconds
|
||||
iteration count = 2
|
||||
time weight factor: 1
|
||||
initial/final max load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
x cuts: 0 0.25 0.5 0.6875 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#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 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
|
||||
Memory usage per processor = 2.77892 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
|
||||
Loop time of 1.42972 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 75539.346 tau/day, 174.860 timesteps/s
|
||||
98.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.34009 | 0.65732 | 1.1925 | 42.3 | 45.98
|
||||
Neigh | 0.1324 | 0.17067 | 0.19962 | 6.6 | 11.94
|
||||
Comm | 0.03502 | 0.5933 | 0.88766 | 45.1 | 41.50
|
||||
Output | 0.0001173 | 0.00012749 | 0.00013947 | 0.1 | 0.01
|
||||
Modify | 0.0024164 | 0.0032778 | 0.0040991 | 1.0 | 0.23
|
||||
Other | | 0.00502 | | | 0.35
|
||||
|
||||
Nlocal: 1000 ave 1263 max 712 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
Nghost: 8711.5 ave 9045 max 8325 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
Neighs: 149325 ave 275165 max 77227 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 597299
|
||||
Ave neighs/atom = 149.325
|
||||
Neighbor list builds = 23
|
||||
Dangerous builds = 0
|
||||
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
|
||||
rebalancing time: 0.000354052 seconds
|
||||
iteration count = 4
|
||||
time weight factor: 1
|
||||
initial/final max load/proc = 1673.83 1097.18
|
||||
initial/final imbalance factor = 1.67383 1.09718
|
||||
x cuts: 0 0.296875 0.453125 0.605469 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Memory usage per processor = 2.7999 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
|
||||
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842
|
||||
350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056
|
||||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
|
||||
Loop time of 1.10579 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 97667.971 tau/day, 226.083 timesteps/s
|
||||
99.2% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.47383 | 0.65917 | 0.86391 | 21.2 | 59.61
|
||||
Neigh | 0.12071 | 0.17144 | 0.23972 | 11.6 | 15.50
|
||||
Comm | 0.10061 | 0.26652 | 0.39924 | 24.8 | 24.10
|
||||
Output | 0.00012779 | 0.00014991 | 0.00018096 | 0.2 | 0.01
|
||||
Modify | 0.0021801 | 0.0032307 | 0.0047314 | 1.8 | 0.29
|
||||
Other | | 0.005272 | | | 0.48
|
||||
|
||||
Nlocal: 1000 ave 1479 max 635 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
Nghost: 8759.5 ave 9918 max 7969 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 149356 ave 195930 max 110209 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 597424
|
||||
Ave neighs/atom = 149.356
|
||||
Neighbor list builds = 24
|
||||
Dangerous builds = 0
|
||||
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
|
||||
rebalancing time: 0.000221968 seconds
|
||||
iteration count = 4
|
||||
time weight factor: 1
|
||||
initial/final max load/proc = 1200.06 1176.79
|
||||
initial/final imbalance factor = 1.20006 1.17679
|
||||
x cuts: 0 0.306641 0.443359 0.595947 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Memory usage per processor = 2.7999 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
|
||||
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834
|
||||
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993
|
||||
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672
|
||||
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967
|
||||
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
|
||||
Loop time of 1.10659 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 97597.325 tau/day, 225.920 timesteps/s
|
||||
99.5% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.59596 | 0.67205 | 0.81576 | 10.9 | 60.73
|
||||
Neigh | 0.098 | 0.18193 | 0.2707 | 16.7 | 16.44
|
||||
Comm | 0.15524 | 0.24375 | 0.40352 | 19.4 | 22.03
|
||||
Output | 0.00013709 | 0.00017041 | 0.00020695 | 0.2 | 0.02
|
||||
Modify | 0.0016487 | 0.0032793 | 0.0050011 | 2.4 | 0.30
|
||||
Other | | 0.005414 | | | 0.49
|
||||
|
||||
Nlocal: 1000 ave 1580 max 493 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
Nghost: 8736.5 ave 9808 max 8009 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 149124 ave 178715 max 132100 min
|
||||
Histogram: 2 0 0 1 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596497
|
||||
Ave neighs/atom = 149.124
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:03
|
||||
|
|
@ -0,0 +1,202 @@
|
|||
LAMMPS (26 Sep 2016)
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
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
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
boundary f f p
|
||||
|
||||
lattice hex 0.85
|
||||
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
|
||||
region box block 0 $x 0 $y -0.5 0.5
|
||||
region box block 0 50 0 $y -0.5 0.5
|
||||
region box block 0 50 0 20 -0.5 0.5
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 5 $w 0 sum yes
|
||||
velocity all set 5 2 0 sum yes
|
||||
|
||||
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
|
||||
|
||||
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 50 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 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom c_1%10
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 50 image.*.jpg v_p type # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#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
|
||||
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4 -> bins = 42 29 1
|
||||
Memory usage per processor = 2.48839 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 25.701528 -29.143179 -1.2407285 3.2354571 1.0526316
|
||||
100 26.269576 -29.713313 7.9052334 1.2742382 1.0304709
|
||||
200 26.368336 -29.809962 1.6412462 1.2520776 1.0083102
|
||||
300 26.479082 -29.920083 2.3678653 1.2299169 1.0193906
|
||||
400 26.522239 -29.965537 6.6787858 1.1855956 1.0193906
|
||||
500 25.725591 -29.168034 0.67065285 1.2520776 1.0083102
|
||||
600 26.247693 -29.692706 7.9887712 1.3074792 1.0083102
|
||||
700 26.237368 -29.676926 1.5987214 1.2409972 1.0083102
|
||||
800 25.889643 -29.431589 4.6160859 1.2631579 1.0083102
|
||||
900 23.635295 -27.372963 9.029962 1.1634349 1.0083102
|
||||
1000 22.571904 -25.87422 1.8936085 1.1301939 1.0193906
|
||||
1100 17.493795 -21.447274 9.502619 1.0858726 1.0193906
|
||||
1200 17.214459 -20.726965 6.3578917 1.0304709 1.0193906
|
||||
1300 16.424084 -19.757322 3.9028131 1.1191136 1.0083102
|
||||
1400 15.026954 -18.109911 1.7623684 1.0858726 1.0193906
|
||||
1500 13.640678 -16.740794 1.5347425 1.0858726 1.0193906
|
||||
1600 13.618211 -16.610276 1.9480883 1.0747922 1.0083102
|
||||
1700 13.266465 -16.300632 1.6890777 1.0637119 1.0193906
|
||||
1800 12.178444 -15.175544 2.1018989 1.0304709 1.0083102
|
||||
1900 12.131633 -15.075269 2.0174899 1.0526316 1.0193906
|
||||
2000 12.290785 -15.185923 1.8747772 1.0415512 1.0193906
|
||||
2100 12.02255 -14.947108 1.086185 1.0747922 1.0083102
|
||||
2200 11.733238 -14.620414 0.93934447 1.0526316 1.0193906
|
||||
2300 12.180779 -15.092283 1.1969416 1.0526316 1.0083102
|
||||
2400 11.721247 -14.503377 1.3759878 1.1080332 1.0083102
|
||||
2500 11.609116 -14.371603 2.0315139 1.0747922 1.0083102
|
||||
2600 11.712503 -14.494711 1.7236598 1.0415512 1.0193906
|
||||
2700 10.932816 -13.665751 1.2772732 1.0415512 1.0083102
|
||||
2800 10.418752 -13.183889 1.2940564 1.0415512 1.0193906
|
||||
2900 10.668297 -13.404525 0.90378659 1.0304709 1.0083102
|
||||
3000 10.562215 -13.581566 1.0507999 1.0083102 1.0193906
|
||||
3100 10.283188 -13.016565 1.0685664 1.0526316 1.0193906
|
||||
3200 10.424678 -13.136756 1.4038511 1.0193906 1.0083102
|
||||
3300 10.207304 -12.901323 1.3077174 1.0415512 1.0193906
|
||||
3400 10.143301 -12.802915 1.2776266 1.0415512 1.0193906
|
||||
3500 9.8449452 -12.507639 1.5455496 1.0637119 1.0083102
|
||||
3600 9.5629038 -12.204164 0.84971204 1.0304709 1.0083102
|
||||
3700 9.1851938 -11.809431 1.0102805 1.0304709 1.0193906
|
||||
3800 9.3305969 -11.989086 0.69923461 1.0193906 1.0083102
|
||||
3900 9.2415243 -11.880498 1.2471235 1.0637119 1.0193906
|
||||
4000 8.8240051 -11.417696 0.60781901 1.0304709 1.0083102
|
||||
4100 8.9126422 -11.503716 0.96900558 1.0083102 1.0083102
|
||||
4200 8.3738185 -10.93925 0.84927158 1.0193906 1.0083102
|
||||
4300 8.2401487 -10.90291 0.97775564 1.0083102 1.0083102
|
||||
4400 8.061288 -10.722169 1.4106859 1.0193906 1.0193906
|
||||
4500 7.8900038 -10.422818 0.67651486 1.0193906 1.0193906
|
||||
4600 7.8306694 -10.363812 0.83437455 1.0193906 1.0193906
|
||||
4700 8.1116499 -10.712008 0.58885383 1.0304709 1.0193906
|
||||
4800 8.0508103 -10.576232 0.52562827 1.0193906 1.0083102
|
||||
4900 7.8161815 -10.368333 0.89724847 1.0415512 1.0083102
|
||||
5000 7.4940002 -9.9763835 1.215446 1.0304709 1.0083102
|
||||
5100 7.9981403 -10.510786 1.0948502 1.0304709 1.0193906
|
||||
5200 7.7674668 -10.259031 0.81850586 1.0304709 1.0193906
|
||||
5300 7.9627913 -10.465018 0.75004253 1.0304709 1.0083102
|
||||
5400 7.8093696 -10.371624 0.75451812 1.0193906 1.0083102
|
||||
5500 8.1189569 -10.623288 0.91908416 1.0304709 1.0083102
|
||||
5600 7.5970957 -10.070305 0.84265844 1.0415512 1.0083102
|
||||
5700 7.4322203 -9.9176252 0.32608772 1.0304709 1.0083102
|
||||
5800 7.8210607 -10.311444 0.95696619 1.0304709 1.0083102
|
||||
5900 7.6181913 -10.111225 1.1341946 1.0193906 1.0083102
|
||||
6000 7.2217555 -9.7122281 0.75858423 1.0637119 1.0083102
|
||||
6100 7.3643302 -9.851242 0.5240439 1.0193906 1.0193906
|
||||
6200 7.0281589 -9.4834454 0.59523945 1.0526316 1.0193906
|
||||
6300 7.1383115 -9.6099868 0.87558078 1.0193906 1.0193906
|
||||
6400 7.2136999 -9.6965877 0.88426542 1.0304709 1.0083102
|
||||
6500 7.1710521 -9.7082917 1.2055959 1.0415512 1.0193906
|
||||
6600 7.4150515 -9.9376614 0.48201097 1.0304709 1.0083102
|
||||
6700 6.8701427 -9.3844769 0.72785561 1.0526316 1.0193906
|
||||
6800 6.8486978 -9.3256413 0.93231327 1.0193906 1.0083102
|
||||
6900 6.583533 -9.0068813 0.51281911 1.0193906 1.0193906
|
||||
7000 6.7199396 -9.1773668 0.12636874 1.0193906 1.0083102
|
||||
7100 6.5193695 -8.9553058 1.0423295 1.0083102 1.0193906
|
||||
7200 6.4868896 -8.9090695 0.49867926 1.0083102 1.0193906
|
||||
7300 6.2975635 -8.7775483 0.49072731 1.0415512 1.0083102
|
||||
7400 6.4966155 -8.9410837 0.52952897 1.0193906 1.0083102
|
||||
7500 6.7100139 -9.166691 0.82930078 1.0193906 1.0083102
|
||||
7600 6.3569418 -8.7843554 0.93473251 1.0193906 1.0083102
|
||||
7700 6.122789 -8.5434369 0.33725874 1.0526316 1.0083102
|
||||
7800 6.0249595 -8.4453069 0.52784464 1.0193906 1.0083102
|
||||
7900 6.6673238 -9.1166487 0.93753595 1.0193906 1.0083102
|
||||
8000 6.4177253 -8.8896071 0.57421674 1.0193906 1.0193906
|
||||
8100 5.965959 -8.3655023 0.42043964 1.0304709 1.0193906
|
||||
8200 6.3325216 -8.758339 0.76723151 1.0193906 1.0193906
|
||||
8300 6.4992751 -8.943922 0.86331769 1.0526316 1.0193906
|
||||
8400 6.1834495 -8.6059885 0.43133079 1.0415512 1.0193906
|
||||
8500 6.2567239 -8.6758815 0.8551113 1.0083102 1.0193906
|
||||
8600 6.1232623 -8.5905174 0.6014726 1.0304709 1.0083102
|
||||
8700 6.6650376 -9.0949995 0.46866086 1.0637119 1.0193906
|
||||
8800 6.6103957 -9.0116868 0.84371859 1.0083102 1.0193906
|
||||
8900 5.8867946 -8.3162884 0.64216189 1.0415512 1.0193906
|
||||
9000 5.685369 -8.0652138 0.32067903 1.0304709 1.0083102
|
||||
9100 6.2783881 -8.6826466 0.36419567 1.0415512 1.0304709
|
||||
9200 6.0162211 -8.4584809 0.58707128 1.0083102 1.0083102
|
||||
9300 5.9900511 -8.3949266 0.62037401 1.0304709 1.0193906
|
||||
9400 6.2686573 -8.6713334 0.81204427 1.0415512 1.0083102
|
||||
9500 6.0317917 -8.4325112 0.63221293 1.0304709 1.0193906
|
||||
9600 5.8217003 -8.256407 0.816143 1.0304709 1.0083102
|
||||
9700 5.6011023 -7.9966077 0.4114902 1.0304709 1.0193906
|
||||
9800 5.6339982 -8.0317639 0.32315576 1.0083102 1.0083102
|
||||
9900 5.8044743 -8.1942271 0.62892477 1.0193906 1.0083102
|
||||
10000 6.1722678 -8.5642925 0.80423557 1.0304709 1.0083102
|
||||
Loop time of 0.39332 on 4 procs for 10000 steps with 361 atoms
|
||||
|
||||
Performance: 10983420.832 tau/day, 25424.585 timesteps/s
|
||||
98.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.067888 | 0.075593 | 0.091022 | 3.3 | 19.22
|
||||
Neigh | 0.071147 | 0.075568 | 0.085203 | 2.1 | 19.21
|
||||
Comm | 0.10841 | 0.12918 | 0.14463 | 4.0 | 32.84
|
||||
Output | 0.0017445 | 0.001877 | 0.0022032 | 0.4 | 0.48
|
||||
Modify | 0.038837 | 0.039568 | 0.040469 | 0.3 | 10.06
|
||||
Other | | 0.07153 | | | 18.19
|
||||
|
||||
Nlocal: 90.25 ave 91 max 90 min
|
||||
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 22.25 ave 27 max 16 min
|
||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
||||
Neighs: 268.25 ave 400 max 133 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 1073
|
||||
Ave neighs/atom = 2.9723
|
||||
Neighbor list builds = 3611
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
|
|
@ -0,0 +1,103 @@
|
|||
LAMMPS (26 Sep 2016)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
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
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted.txt
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65 -> bins = 7 7 7
|
||||
rebalancing time: 0.000452042 seconds
|
||||
iteration count = 2
|
||||
group weights: fast=1 slow=1
|
||||
initial/final max load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
x cuts: 0 0.25 0.5 0.6875 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor}
|
||||
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#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 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
|
||||
Memory usage per processor = 2.9192 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
||||
Loop time of 1.48606 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 72675.623 tau/day, 168.231 timesteps/s
|
||||
99.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.23243 | 0.67 | 1.2235 | 47.4 | 45.09
|
||||
Neigh | 0.17043 | 0.18781 | 0.21572 | 4.1 | 12.64
|
||||
Comm | 0.036635 | 0.61802 | 1.0727 | 51.6 | 41.59
|
||||
Output | 0.00011992 | 0.00013161 | 0.00015426 | 0.1 | 0.01
|
||||
Modify | 0.005506 | 0.0055596 | 0.0056329 | 0.1 | 0.37
|
||||
Other | | 0.004531 | | | 0.30
|
||||
|
||||
Nlocal: 1000 ave 1001 max 999 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
Nghost: 8727 ave 8761 max 8674 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
Neighs: 149349 ave 260848 max 51191 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 597396
|
||||
Ave neighs/atom = 149.349
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
|
|
@ -0,0 +1,139 @@
|
|||
LAMMPS (26 Sep 2016)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
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
|
||||
|
||||
balance 1.0 shift x 5 1.1 # out unweighted.txt
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65 -> bins = 7 7 7
|
||||
rebalancing time: 0.000433922 seconds
|
||||
iteration count = 2
|
||||
initial/final max load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
x cuts: 0 0.25 0.5 0.6875 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
balance 1.0 x uniform
|
||||
rebalancing time: 0.000152826 seconds
|
||||
iteration count = 0
|
||||
initial/final max load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
x cuts: 0 0.25 0.5 0.75 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
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
|
||||
rebalancing time: 0.000287056 seconds
|
||||
iteration count = 2
|
||||
weight variable: weight
|
||||
initial/final max load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
x cuts: 0 0.25 0.5 0.6875 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
balance 1.0 x uniform
|
||||
rebalancing time: 0.00011611 seconds
|
||||
iteration count = 0
|
||||
initial/final max load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
x cuts: 0 0.25 0.5 0.75 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
||||
rebalancing time: 0.000248909 seconds
|
||||
iteration count = 2
|
||||
group weights: fast=1 slow=1
|
||||
initial/final max load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
x cuts: 0 0.25 0.5 0.6875 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#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 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
|
||||
Memory usage per processor = 2.77892 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
|
||||
Loop time of 1.41033 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 76577.913 tau/day, 177.264 timesteps/s
|
||||
98.7% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.33785 | 0.6592 | 1.1713 | 41.7 | 46.74
|
||||
Neigh | 0.14133 | 0.17129 | 0.19681 | 5.6 | 12.15
|
||||
Comm | 0.039078 | 0.57085 | 0.87566 | 45.3 | 40.48
|
||||
Output | 0.00022721 | 0.00024492 | 0.00026417 | 0.1 | 0.02
|
||||
Modify | 0.0025113 | 0.0033261 | 0.0040808 | 1.0 | 0.24
|
||||
Other | | 0.005427 | | | 0.38
|
||||
|
||||
Nlocal: 1000 ave 1263 max 712 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
Nghost: 8711.5 ave 9045 max 8325 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
Neighs: 149325 ave 275165 max 77227 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 597299
|
||||
Ave neighs/atom = 149.325
|
||||
Neighbor list builds = 23
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
|
|
@ -0,0 +1,110 @@
|
|||
LAMMPS (26 Sep 2016)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
#atom_style charge
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
#set type 1:2 charge 0.0
|
||||
|
||||
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_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
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
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
|
||||
|
||||
#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 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
|
||||
PPPMDisp initialization ...
|
||||
Dispersion G vector (1/distance) = 0.1
|
||||
Dispersion grid = 2 2 2
|
||||
Dispersion stencil order = 5
|
||||
Dispersion estimated absolute RMS force accuracy = 1.01251
|
||||
Dispersion estimated absolute real space RMS force accuracy = 1.01251
|
||||
Dispersion estimated absolute kspace RMS force accuracy = 7.29446e-07
|
||||
Disperion estimated relative force accuracy = 1.01251
|
||||
using double precision FFTs
|
||||
3d grid and FFT values/proc dispersion = 294 4
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65 -> bins = 7 7 7
|
||||
Memory usage per processor = 3.32692 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 52.148338 0 53.647963 94.09503 4738.2137
|
||||
50 17.850656 42.620113 0 69.389403 142.80556 4738.2137
|
||||
100 9.4607189 49.700118 0 63.887649 117.51739 4738.2137
|
||||
150 13.992056 47.731988 0 68.714825 140.56926 4738.2137
|
||||
200 11.617635 52.509395 0 69.931491 142.6933 4738.2137
|
||||
250 13.536262 48.330072 0 68.629389 133.91619 4738.2137
|
||||
300 12.619724 50.326376 0 69.25123 132.46494 4738.2137
|
||||
350 14.513005 50.110693 0 71.874758 143.39284 4738.2137
|
||||
400 12.429702 49.690909 0 68.3308 130.0808 4738.2137
|
||||
450 13.928225 50.969523 0 71.856637 144.44675 4738.2137
|
||||
500 13.286368 50.355522 0 70.280091 137.2389 4738.2137
|
||||
Loop time of 4.79482 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 45048.596 tau/day, 104.279 timesteps/s
|
||||
99.1% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.85927 | 1.571 | 2.2092 | 51.0 | 32.76
|
||||
Kspace | 0.61247 | 1.982 | 3.2697 | 85.3 | 41.34
|
||||
Neigh | 0.2976 | 0.98099 | 1.8525 | 68.1 | 20.46
|
||||
Comm | 0.090759 | 0.23335 | 0.34356 | 22.4 | 4.87
|
||||
Output | 0.00027442 | 0.00034857 | 0.0004065 | 0.3 | 0.01
|
||||
Modify | 0.013081 | 0.016089 | 0.0201 | 2.3 | 0.34
|
||||
Other | | 0.01104 | | | 0.23
|
||||
|
||||
Nlocal: 1000 ave 1853 max 359 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 7773.5 ave 9196 max 6355 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 127368 ave 180948 max 71698 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 509471
|
||||
Ave neighs/atom = 127.368
|
||||
Neighbor list builds = 124
|
||||
Dangerous builds = 97
|
||||
Total wall time: 0:00:04
|
||||
|
|
@ -0,0 +1,221 @@
|
|||
LAMMPS (26 Sep 2016)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
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 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 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 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
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65 -> bins = 7 7 7
|
||||
WARNING: No suitable neighbor list found. Neighbor weighted balancing skipped (../imbalance_neigh.cpp:65)
|
||||
Memory usage per processor = 3.0442 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
||||
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137
|
||||
350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 4738.2137
|
||||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
Loop time of 2.27598 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 94904.173 tau/day, 219.686 timesteps/s
|
||||
99.4% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1158 | 1.4132 | 1.6545 | 19.0 | 62.09
|
||||
Neigh | 0.25541 | 0.38197 | 0.55281 | 20.3 | 16.78
|
||||
Comm | 0.33626 | 0.46086 | 0.58471 | 14.7 | 20.25
|
||||
Output | 0.00030327 | 0.00033396 | 0.0003922 | 0.2 | 0.01
|
||||
Modify | 0.0061643 | 0.0082641 | 0.011169 | 2.4 | 0.36
|
||||
Other | | 0.01137 | | | 0.50
|
||||
|
||||
Nlocal: 1000 ave 1551 max 604 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8754.75 ave 9849 max 8074 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 149308 ave 163995 max 129030 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 597231
|
||||
Ave neighs/atom = 149.308
|
||||
Neighbor list builds = 50
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Memory usage per processor = 3.06519 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137
|
||||
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 4738.2137
|
||||
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 4738.2137
|
||||
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 4738.2137
|
||||
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 4738.2137
|
||||
800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 4738.2137
|
||||
850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 4738.2137
|
||||
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137
|
||||
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
Loop time of 2.14853 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 100533.652 tau/day, 232.717 timesteps/s
|
||||
99.5% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1688 | 1.3591 | 1.5126 | 13.1 | 63.26
|
||||
Neigh | 0.24981 | 0.38774 | 0.57835 | 22.5 | 18.05
|
||||
Comm | 0.36101 | 0.38157 | 0.41179 | 3.0 | 17.76
|
||||
Output | 0.00031686 | 0.00034499 | 0.00040627 | 0.2 | 0.02
|
||||
Modify | 0.0059092 | 0.0082516 | 0.011432 | 2.6 | 0.38
|
||||
Other | | 0.01149 | | | 0.53
|
||||
|
||||
Nlocal: 1000 ave 1559 max 601 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8717.25 ave 9789 max 8011 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 150170 ave 165071 max 129263 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 600678
|
||||
Ave neighs/atom = 150.169
|
||||
Neighbor list builds = 53
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Memory usage per processor = 3.06519 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137
|
||||
1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 4738.2137
|
||||
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 4738.2137
|
||||
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 4738.2137
|
||||
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137
|
||||
1300 0.54134321 -6.2590728 0 -5.447261 -1.9170271 4738.2137
|
||||
1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137
|
||||
1400 0.53726925 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
|
||||
1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
|
||||
1500 0.54223342 -6.2591056 0 -5.4459588 -1.886698 4738.2137
|
||||
Loop time of 2.13806 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 101026.160 tau/day, 233.857 timesteps/s
|
||||
99.5% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1911 | 1.3674 | 1.5133 | 12.4 | 63.95
|
||||
Neigh | 0.2394 | 0.37334 | 0.55622 | 22.2 | 17.46
|
||||
Comm | 0.36084 | 0.37761 | 0.409 | 3.0 | 17.66
|
||||
Output | 0.00030899 | 0.00033534 | 0.00039768 | 0.2 | 0.02
|
||||
Modify | 0.0060141 | 0.0083458 | 0.011389 | 2.6 | 0.39
|
||||
Other | | 0.01105 | | | 0.52
|
||||
|
||||
Nlocal: 1000 ave 1545 max 604 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8704 ave 9801 max 7983 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 150494 ave 165851 max 129789 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 601974
|
||||
Ave neighs/atom = 150.494
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Memory usage per processor = 3.06519 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1500 0.54223342 -6.2591056 0 -5.4459588 -1.886698 4738.2137
|
||||
1550 0.55327017 -6.2750125 0 -5.4453147 -1.9506581 4738.2137
|
||||
1600 0.54419032 -6.2612626 0 -5.4451812 -1.8559458 4738.2137
|
||||
1650 0.54710059 -6.2661984 0 -5.4457527 -1.8882842 4738.2137
|
||||
1700 0.53665689 -6.2504959 0 -5.4457118 -1.8067985 4738.2137
|
||||
1750 0.54864916 -6.2681196 0 -5.4453516 -1.8662894 4738.2137
|
||||
1800 0.54476391 -6.2615108 0 -5.4445692 -1.8352746 4738.2137
|
||||
1850 0.54142945 -6.2555553 0 -5.4436142 -1.8005732 4738.2137
|
||||
1900 0.53992253 -6.2541407 0 -5.4444594 -1.7768992 4738.2137
|
||||
1950 0.54663678 -6.2640967 0 -5.4443465 -1.7945736 4738.2137
|
||||
2000 0.54563235 -6.2626431 0 -5.4443992 -1.807693 4738.2137
|
||||
Loop time of 2.18212 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 98986.300 tau/day, 229.135 timesteps/s
|
||||
99.7% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1776 | 1.3712 | 1.5256 | 13.4 | 62.84
|
||||
Neigh | 0.26314 | 0.4065 | 0.59956 | 22.6 | 18.63
|
||||
Comm | 0.36859 | 0.3845 | 0.41286 | 2.7 | 17.62
|
||||
Output | 0.00031281 | 0.00033575 | 0.00039792 | 0.2 | 0.02
|
||||
Modify | 0.0058827 | 0.0082896 | 0.011639 | 2.7 | 0.38
|
||||
Other | | 0.01133 | | | 0.52
|
||||
|
||||
Nlocal: 1000 ave 1544 max 605 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8676.25 ave 9831 max 7985 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
Neighs: 151653 ave 166956 max 130753 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 606611
|
||||
Ave neighs/atom = 151.653
|
||||
Neighbor list builds = 56
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:08
|
||||
|
|
@ -0,0 +1,134 @@
|
|||
LAMMPS (26 Sep 2016)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
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
|
||||
|
||||
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 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 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
|
||||
|
||||
thermo 50
|
||||
|
||||
run 250
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65 -> bins = 7 7 7
|
||||
WARNING: No suitable neighbor list found. Neighbor weighted balancing skipped (../imbalance_neigh.cpp:65)
|
||||
Memory usage per processor = 2.90262 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
||||
Loop time of 0.943947 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 114413.252 tau/day, 264.845 timesteps/s
|
||||
99.4% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.64601 | 0.66027 | 0.67403 | 1.2 | 69.95
|
||||
Neigh | 0.18111 | 0.18828 | 0.1953 | 1.2 | 19.95
|
||||
Comm | 0.072217 | 0.084395 | 0.096822 | 3.4 | 8.94
|
||||
Output | 0.00016904 | 0.00018668 | 0.00020409 | 0.1 | 0.02
|
||||
Modify | 0.005301 | 0.0055165 | 0.0056343 | 0.2 | 0.58
|
||||
Other | | 0.005294 | | | 0.56
|
||||
|
||||
Nlocal: 1000 ave 1004 max 996 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
Nghost: 7674 ave 7678 max 7668 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||
Neighs: 149349 ave 150214 max 148735 min
|
||||
Histogram: 1 0 1 0 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 597396
|
||||
Ave neighs/atom = 149.349
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
run 250
|
||||
Memory usage per processor = 2.9031 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
||||
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137
|
||||
350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 4738.2137
|
||||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
Loop time of 0.886707 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 121798.994 tau/day, 281.942 timesteps/s
|
||||
99.7% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.6277 | 0.63292 | 0.64433 | 0.8 | 71.38
|
||||
Neigh | 0.1778 | 0.17937 | 0.18309 | 0.5 | 20.23
|
||||
Comm | 0.05461 | 0.06445 | 0.070518 | 2.3 | 7.27
|
||||
Output | 0.00015926 | 0.00017142 | 0.00018311 | 0.1 | 0.02
|
||||
Modify | 0.0050013 | 0.0050754 | 0.0051844 | 0.1 | 0.57
|
||||
Other | | 0.004719 | | | 0.53
|
||||
|
||||
Nlocal: 1000 ave 1008 max 990 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
Nghost: 7665.5 ave 7675 max 7650 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
Neighs: 149308 ave 149883 max 148467 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 597231
|
||||
Ave neighs/atom = 149.308
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:01
|
||||
|
|
@ -0,0 +1,207 @@
|
|||
LAMMPS (26 Sep 2016)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
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
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65 -> bins = 7 7 7
|
||||
WARNING: No suitable neighbor list found. Neighbor weighted balancing skipped (../imbalance_neigh.cpp:65)
|
||||
rebalancing time: 0.00040102 seconds
|
||||
iteration count = 3
|
||||
neigh weight factor: 0.8
|
||||
initial/final max load/proc = 1200 1000
|
||||
initial/final imbalance factor = 1.2 1
|
||||
x cuts: 0 0.25 0.5 0.71875 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#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 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
|
||||
Memory usage per processor = 2.77892 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
|
||||
Loop time of 1.42566 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
99.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8
|
||||
rebalancing time: 0.000426054 seconds
|
||||
iteration count = 10
|
||||
neigh weight factor: 0.8
|
||||
initial/final max load/proc = 1687.06 1002.87
|
||||
initial/final imbalance factor = 1.68662 1.0026
|
||||
x cuts: 0 0.306885 0.452881 0.599335 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250 post no
|
||||
Memory usage per processor = 2.7999 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
|
||||
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842
|
||||
350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056
|
||||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
|
||||
Loop time of 1.02512 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
99.4% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8
|
||||
rebalancing time: 0.000252008 seconds
|
||||
iteration count = 10
|
||||
neigh weight factor: 0.8
|
||||
initial/final max load/proc = 1054.41 1008.56
|
||||
initial/final imbalance factor = 1.05567 1.00976
|
||||
x cuts: 0 0.303588 0.449887 0.597189 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250 post no
|
||||
Memory usage per processor = 2.7999 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
|
||||
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834
|
||||
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993
|
||||
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672
|
||||
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967
|
||||
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
|
||||
Loop time of 1.03672 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
99.5% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
|
||||
rebalancing time: 0.000267982 seconds
|
||||
iteration count = 10
|
||||
neigh weight factor: 0.8
|
||||
time weight factor: 0.6
|
||||
initial/final max load/proc = 1393.27 1116.61
|
||||
initial/final imbalance factor = 1.25201 1.0034
|
||||
x cuts: 0 0.337163 0.448601 0.555904 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Memory usage per processor = 2.7999 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
|
||||
800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922
|
||||
850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329
|
||||
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122
|
||||
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466
|
||||
Loop time of 1.07042 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 100895.237 tau/day, 233.554 timesteps/s
|
||||
99.3% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.56894 | 0.64706 | 0.72522 | 8.1 | 60.45
|
||||
Neigh | 0.091286 | 0.17756 | 0.29256 | 20.9 | 16.59
|
||||
Comm | 0.042178 | 0.23721 | 0.40194 | 31.6 | 22.16
|
||||
Output | 0.00012493 | 0.0001505 | 0.00017571 | 0.1 | 0.01
|
||||
Modify | 0.0016253 | 0.0032219 | 0.0054028 | 2.9 | 0.30
|
||||
Other | | 0.005214 | | | 0.49
|
||||
|
||||
Nlocal: 1000 ave 1695 max 489 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8733.5 ave 10199 max 7650 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Neighs: 150170 ave 166473 max 132232 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 600681
|
||||
Ave neighs/atom = 150.17
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
|
||||
rebalancing time: 0.000238895 seconds
|
||||
iteration count = 10
|
||||
neigh weight factor: 0.8
|
||||
time weight factor: 0.6
|
||||
initial/final max load/proc = 1167.62 1095.43
|
||||
initial/final imbalance factor = 1.07395 1.00755
|
||||
x cuts: 0 0.345978 0.449963 0.551398 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Memory usage per processor = 2.7999 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466
|
||||
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821
|
||||
1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027
|
||||
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678
|
||||
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178
|
||||
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797
|
||||
Loop time of 1.11596 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 96777.859 tau/day, 224.023 timesteps/s
|
||||
99.4% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.56315 | 0.66085 | 0.76319 | 10.9 | 59.22
|
||||
Neigh | 0.085606 | 0.18033 | 0.29805 | 21.9 | 16.16
|
||||
Comm | 0.044225 | 0.2661 | 0.4596 | 35.4 | 23.84
|
||||
Output | 0.00015068 | 0.0001756 | 0.00020194 | 0.1 | 0.02
|
||||
Modify | 0.0015557 | 0.0032289 | 0.0054245 | 3.0 | 0.29
|
||||
Other | | 0.005279 | | | 0.47
|
||||
|
||||
Nlocal: 1000 ave 1694 max 462 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 8755.25 ave 10227 max 7675 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Neighs: 149995 ave 173733 max 125545 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 599979
|
||||
Ave neighs/atom = 149.995
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:05
|
||||
|
|
@ -0,0 +1,250 @@
|
|||
LAMMPS (26 Sep 2016)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
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
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65 -> bins = 7 7 7
|
||||
rebalancing time: 0.000465155 seconds
|
||||
iteration count = 10
|
||||
group weights: fast=0.8 slow=2.5
|
||||
storing weight in atom property d_WEIGHT
|
||||
initial/final max load/proc = 2960 3120
|
||||
initial/final imbalance factor = 1.06093 1.11828
|
||||
x cuts: 0 0.449707 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
variable lastweight atom c_p
|
||||
|
||||
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
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
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 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
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
Memory usage per processor = 3.23652 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137
|
||||
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 4738.2137
|
||||
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 4738.2137
|
||||
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137
|
||||
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
Loop time of 3.69088 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 58522.605 tau/day, 135.469 timesteps/s
|
||||
99.7% CPU use with 2 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.3504 | 2.5517 | 2.7529 | 12.6 | 69.13
|
||||
Neigh | 0.64397 | 0.73493 | 0.82589 | 10.6 | 19.91
|
||||
Comm | 0.084433 | 0.37799 | 0.67156 | 47.7 | 10.24
|
||||
Output | 0.00024199 | 0.00026727 | 0.00029254 | 0.2 | 0.01
|
||||
Modify | 0.013371 | 0.014984 | 0.016598 | 1.3 | 0.41
|
||||
Other | | 0.01102 | | | 0.30
|
||||
|
||||
Nlocal: 2000 ave 2358 max 1642 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10463 ave 11178 max 9748 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298070 ave 345748 max 250391 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596139
|
||||
Ave neighs/atom = 149.035
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Memory usage per processor = 3.24081 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 4738.2137
|
||||
600 0.54022886 -6.2573307 0 -5.44719 -1.9619637 4738.2137
|
||||
650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342 4738.2137
|
||||
700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108 4738.2137
|
||||
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523 4738.2137
|
||||
800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991 4738.2137
|
||||
850 0.54963958 -6.2702473 0 -5.445994 -1.9740031 4738.2137
|
||||
900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871 4738.2137
|
||||
950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417 4738.2137
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
|
||||
Loop time of 4.04546 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 53393.133 tau/day, 123.595 timesteps/s
|
||||
99.4% CPU use with 2 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.0718 | 2.5709 | 3.0701 | 31.1 | 63.55
|
||||
Neigh | 0.58891 | 0.73311 | 0.87732 | 16.8 | 18.12
|
||||
Comm | 0.068946 | 0.71436 | 1.3598 | 76.4 | 17.66
|
||||
Output | 0.00024986 | 0.00027978 | 0.00030971 | 0.2 | 0.01
|
||||
Modify | 0.012742 | 0.015146 | 0.01755 | 2.0 | 0.37
|
||||
Other | | 0.01163 | | | 0.29
|
||||
|
||||
Nlocal: 2000 ave 2384 max 1616 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10412.5 ave 11172 max 9653 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 300836 ave 358757 max 242914 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 601671
|
||||
Ave neighs/atom = 150.418
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
|
||||
rebalancing time: 0.000392914 seconds
|
||||
iteration count = 10
|
||||
group weights: fast=0.8 slow=2.5
|
||||
storing weight in atom property d_WEIGHT
|
||||
initial/final max load/proc = 3464.4 2800.6
|
||||
initial/final imbalance factor = 1.24172 1.0038
|
||||
x cuts: 0 0.454927 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 0 all balance 50 1.0 shift x 5 1.0 weight var lastweight weight neigh 0.5 weight store WEIGHT
|
||||
|
||||
run 500
|
||||
Memory usage per processor = 3.24081 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
|
||||
1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 4738.2137
|
||||
1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463 4738.2137
|
||||
1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881 4738.2137
|
||||
1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097 4738.2137
|
||||
1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418134 4738.2137
|
||||
1300 0.54430333 -6.260995 0 -5.4447442 -1.856351 4738.2137
|
||||
1350 0.55097839 -6.2715909 0 -5.4453299 -1.9014337 4738.2137
|
||||
1400 0.53858139 -6.2526781 0 -5.445008 -1.7965773 4738.2137
|
||||
1450 0.54218439 -6.2574683 0 -5.444395 -1.7901189 4738.2137
|
||||
1500 0.54200616 -6.2571433 0 -5.4443373 -1.8000345 4738.2137
|
||||
Loop time of 3.50707 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 61589.821 tau/day, 142.569 timesteps/s
|
||||
99.8% CPU use with 2 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.4976 | 2.5822 | 2.6669 | 5.3 | 73.63
|
||||
Neigh | 0.69706 | 0.73285 | 0.76865 | 4.2 | 20.90
|
||||
Comm | 0.11878 | 0.16671 | 0.21464 | 11.7 | 4.75
|
||||
Output | 0.00026321 | 0.00028443 | 0.00030565 | 0.1 | 0.01
|
||||
Modify | 0.013662 | 0.014432 | 0.015203 | 0.6 | 0.41
|
||||
Other | | 0.01054 | | | 0.30
|
||||
|
||||
Nlocal: 2000 ave 2113 max 1887 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10348.5 ave 10873 max 9824 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 302958 ave 314826 max 291091 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 605917
|
||||
Ave neighs/atom = 151.479
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Memory usage per processor = 3.24081 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1500 0.54200616 -6.2571433 0 -5.4443373 -1.8000345 4738.2137
|
||||
1550 0.5371361 -6.250403 0 -5.4449003 -1.7647032 4738.2137
|
||||
1600 0.54679572 -6.2646443 0 -5.4446558 -1.8115723 4738.2137
|
||||
1650 0.53806586 -6.2519009 0 -5.4450039 -1.7409151 4738.2137
|
||||
1700 0.53479442 -6.2469034 0 -5.4449123 -1.7162447 4738.2137
|
||||
1750 0.53714075 -6.2506513 0 -5.4451416 -1.7340207 4738.2137
|
||||
1800 0.52750518 -6.2358818 0 -5.4448219 -1.6875359 4738.2137
|
||||
1850 0.54585315 -6.2629365 0 -5.4443615 -1.7758587 4738.2137
|
||||
1900 0.53011039 -6.238762 0 -5.4437952 -1.6381988 4738.2137
|
||||
1950 0.54287744 -6.2583143 0 -5.4442018 -1.7367676 4738.2137
|
||||
2000 0.52770954 -6.2349628 0 -5.4435964 -1.5593554 4738.2137
|
||||
Loop time of 3.46214 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 62389.230 tau/day, 144.420 timesteps/s
|
||||
99.9% CPU use with 2 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.5495 | 2.5809 | 2.6123 | 2.0 | 74.55
|
||||
Neigh | 0.68762 | 0.72466 | 0.7617 | 4.4 | 20.93
|
||||
Comm | 0.12518 | 0.13173 | 0.13829 | 1.8 | 3.80
|
||||
Output | 0.00024581 | 0.00026357 | 0.00028133 | 0.1 | 0.01
|
||||
Modify | 0.013486 | 0.014313 | 0.015139 | 0.7 | 0.41
|
||||
Other | | 0.01028 | | | 0.30
|
||||
|
||||
Nlocal: 2000 ave 2135 max 1865 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10311.5 ave 10838 max 9785 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 303996 ave 309135 max 298857 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 607992
|
||||
Ave neighs/atom = 151.998
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:14
|
||||
Loading…
Reference in New Issue