forked from lijiext/lammps
140 lines
4.2 KiB
Groff
140 lines
4.2 KiB
Groff
LAMMPS (5 Oct 2016)
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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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Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
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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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Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
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4 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 4000 atoms
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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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1400 settings made for type
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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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Neighbor list info ...
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1 neighbor list requests
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update every 2 steps, delay 4 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 5.3
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ghost atom cutoff = 5.3
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binsize = 2.65 -> bins = 7 7 7
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rebalancing time: 0.00113606 seconds
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iteration count = 2
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initial/final max load/proc = 1200 1200
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initial/final imbalance factor = 1.2 1.2
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x cuts: 0 0.25 0.5 0.6875 1
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y cuts: 0 1
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z cuts: 0 1
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balance 1.0 x uniform
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rebalancing time: 0.00050211 seconds
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iteration count = 0
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initial/final max load/proc = 1200 1200
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initial/final imbalance factor = 1.2 1.2
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x cuts: 0 0.25 0.5 0.75 1
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y cuts: 0 1
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z cuts: 0 1
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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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rebalancing time: 0.000926018 seconds
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iteration count = 2
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weight variable: weight
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initial/final max load/proc = 1200 1200
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initial/final imbalance factor = 1.2 1.2
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x cuts: 0 0.25 0.5 0.6875 1
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y cuts: 0 1
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z cuts: 0 1
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balance 1.0 x uniform
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rebalancing time: 0.000455856 seconds
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iteration count = 0
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initial/final max load/proc = 1200 1200
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initial/final imbalance factor = 1.2 1.2
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x cuts: 0 0.25 0.5 0.75 1
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y cuts: 0 1
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z cuts: 0 1
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group fast type 1
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2600 atoms in group fast
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group slow type 2
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1400 atoms in group slow
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balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt
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balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
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rebalancing time: 0.00071907 seconds
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iteration count = 2
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group weights: fast=1 slow=1
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initial/final max load/proc = 1200 1200
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initial/final imbalance factor = 1.2 1.2
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x cuts: 0 0.25 0.5 0.6875 1
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y cuts: 0 1
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z cuts: 0 1
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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 # 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 # 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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Memory usage per processor = 2.77892 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1 -6.9453205 0 -5.4456955 -5.6812358
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50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778
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100 0.53411175 -6.249885 0 -5.4489177 -1.9317606
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150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
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200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
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250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
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Loop time of 1.42478 on 4 procs for 250 steps with 4000 atoms
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Performance: 75800.979 tau/day, 175.465 timesteps/s
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99.2% CPU use with 4 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.35155 | 0.65282 | 1.1868 | 42.1 | 45.82
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Neigh | 0.12951 | 0.16927 | 0.20492 | 7.4 | 11.88
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Comm | 0.03706 | 0.59419 | 0.90483 | 44.8 | 41.70
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Output | 0.00011921 | 0.00013947 | 0.00015664 | 0.1 | 0.01
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Modify | 0.0023413 | 0.0032853 | 0.0043154 | 1.2 | 0.23
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Other | | 0.005085 | | | 0.36
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Nlocal: 1000 ave 1263 max 712 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Nghost: 8711.5 ave 9045 max 8325 min
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Histogram: 1 0 0 0 0 1 1 0 0 1
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Neighs: 149325 ave 275165 max 77227 min
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Histogram: 2 0 0 0 1 0 0 0 0 1
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Total # of neighbors = 597299
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Ave neighs/atom = 149.325
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Neighbor list builds = 23
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Dangerous builds = 0
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Total wall time: 0:00:01
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