forked from lijiext/lammps
147 lines
4.4 KiB
Groff
147 lines
4.4 KiB
Groff
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LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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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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2 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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Time spent = 0.00050807 secs
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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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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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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d/newton
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bin: standard
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rebalancing time: 0.000545979 seconds
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iteration count = 1
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initial/final max load/proc = 2000 2000
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initial/final imbalance factor = 1 1
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x cuts: 0 0.5 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: 0.000159502 seconds
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iteration count = 0
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initial/final max load/proc = 2000 2000
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initial/final imbalance factor = 1 1
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x cuts: 0 0.5 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: 0.000320673 seconds
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iteration count = 1
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weight variable: weight
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initial/final max load/proc = 2000 2000
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initial/final imbalance factor = 1 1
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x cuts: 0 0.5 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: 0.000132561 seconds
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iteration count = 0
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initial/final max load/proc = 2000 2000
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initial/final imbalance factor = 1 1
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x cuts: 0 0.5 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: 0.000235796 seconds
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iteration count = 1
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group weights: fast=1 slow=1
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initial/final max load/proc = 2000 2000
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initial/final imbalance factor = 1 1
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x cuts: 0 0.5 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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Per MPI rank memory allocation (min/avg/max) = 4.297 | 4.488 | 4.678 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 0.49578514 -6.1929216 0 -5.4494298 -1.6668039
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100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885
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150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162
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200 0.536665 -6.2530113 0 -5.448215 -1.933468
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250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
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Loop time of 1.99136 on 2 procs for 250 steps with 4000 atoms
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Performance: 54234.216 tau/day, 125.542 timesteps/s
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99.0% CPU use with 2 MPI tasks x 1 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 | 1.0081 | 1.262 | 1.5159 | 22.6 | 63.37
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Neigh | 0.40357 | 0.41713 | 0.43069 | 2.1 | 20.95
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Comm | 0.033287 | 0.30076 | 0.56822 | 48.8 | 15.10
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Output | 0.00014162 | 0.00015128 | 0.00016093 | 0.0 | 0.01
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Modify | 0.0072243 | 0.0073462 | 0.007468 | 0.1 | 0.37
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Other | | 0.003961 | | | 0.20
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Nlocal: 2000 ave 2051 max 1949 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 10443 ave 10506 max 10380 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 298332 ave 363449 max 233215 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 596664
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Ave neighs/atom = 149.166
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Neighbor list builds = 24
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Dangerous builds = 0
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Total wall time: 0:00:02
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