forked from lijiext/lammps
251 lines
11 KiB
Groff
251 lines
11 KiB
Groff
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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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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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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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fix p all property/atom d_WEIGHT
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compute p all property/atom d_WEIGHT
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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 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
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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: 0.001688 seconds
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iteration count = 10
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group weights: fast=0.8 slow=2.5
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storing weight in atom property d_WEIGHT
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initial/final max load/proc = 2960 3120
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initial/final imbalance factor = 1.06093 1.11828
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x cuts: 0 0.449707 1
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y cuts: 0 1
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z cuts: 0 1
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variable lastweight atom c_p
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fix 0 all balance 50 1.0 shift x 10 1.0 weight var lastweight weight time 0.5 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 # 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 500
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Memory usage per processor = 3.23652 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
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50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137
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100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137
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150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137
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200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137
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250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137
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300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 4738.2137
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350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 4738.2137
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400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137
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450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137
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500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
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Loop time of 4.87829 on 2 procs for 500 steps with 4000 atoms
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Performance: 44277.854 tau/day, 102.495 timesteps/s
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99.2% CPU use with 2 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 | 1.4978 | 2.6788 | 3.8597 | 72.2 | 54.91
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Neigh | 0.6012 | 0.75888 | 0.91656 | 18.1 | 15.56
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Comm | 0.073541 | 1.4134 | 2.7532 | 112.7 | 28.97
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Output | 0.00026584 | 0.00027144 | 0.00027704 | 0.0 | 0.01
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Modify | 0.013387 | 0.015078 | 0.01677 | 1.4 | 0.31
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Other | | 0.01191 | | | 0.24
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Nlocal: 2000 ave 2452 max 1548 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 10456.5 ave 11082 max 9831 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 298070 ave 470560 max 125579 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 596139
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Ave neighs/atom = 149.035
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Neighbor list builds = 51
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Dangerous builds = 0
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run 500
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Memory usage per processor = 3.24422 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
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550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 4738.2137
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600 0.54022886 -6.2573307 0 -5.44719 -1.9619637 4738.2137
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650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342 4738.2137
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700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108 4738.2137
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750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523 4738.2137
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800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991 4738.2137
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850 0.54963958 -6.2702473 0 -5.445994 -1.9740031 4738.2137
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900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871 4738.2137
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950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417 4738.2137
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1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
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Loop time of 5.11308 on 2 procs for 500 steps with 4000 atoms
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Performance: 42244.620 tau/day, 97.788 timesteps/s
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98.9% CPU use with 2 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 | 1.0421 | 2.5613 | 4.0806 | 94.9 | 50.09
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Neigh | 0.51289 | 0.72321 | 0.93354 | 24.7 | 14.14
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Comm | 0.069973 | 1.8016 | 3.5332 | 129.0 | 35.24
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Output | 0.000283 | 0.00028694 | 0.00029087 | 0.0 | 0.01
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Modify | 0.012173 | 0.015003 | 0.017834 | 2.3 | 0.29
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Other | | 0.01164 | | | 0.23
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Nlocal: 2000 ave 2497 max 1503 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 10396.5 ave 10916 max 9877 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 300836 ave 484375 max 117296 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 601671
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Ave neighs/atom = 150.418
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Neighbor list builds = 51
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Dangerous builds = 0
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balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
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rebalancing time: 0.000527143 seconds
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iteration count = 10
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group weights: fast=0.8 slow=2.5
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storing weight in atom property d_WEIGHT
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initial/final max load/proc = 4318.1 2791.9
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initial/final imbalance factor = 1.54771 1.00068
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x cuts: 0 0.454292 1
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y cuts: 0 1
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z cuts: 0 1
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fix 0 all balance 50 1.0 shift x 5 1.0 weight var lastweight weight neigh 0.5 weight store WEIGHT
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run 500
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Memory usage per processor = 3.24422 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
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1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 4738.2137
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1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463 4738.2137
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1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881 4738.2137
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1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097 4738.2137
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1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418134 4738.2137
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1300 0.54430333 -6.260995 0 -5.4447442 -1.856351 4738.2137
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1350 0.55097839 -6.2715909 0 -5.4453299 -1.9014337 4738.2137
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1400 0.53858139 -6.2526781 0 -5.445008 -1.7965773 4738.2137
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1450 0.54218439 -6.2574683 0 -5.444395 -1.7901188 4738.2137
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1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000345 4738.2137
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Loop time of 5.31552 on 2 procs for 500 steps with 4000 atoms
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Performance: 40635.746 tau/day, 94.064 timesteps/s
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98.8% CPU use with 2 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 | 1.157 | 2.6457 | 4.1345 | 91.5 | 49.77
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Neigh | 0.42836 | 0.74879 | 1.0692 | 37.0 | 14.09
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Comm | 0.079503 | 1.8922 | 3.7049 | 131.8 | 35.60
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Output | 0.000386 | 0.00045156 | 0.00051713 | 0.3 | 0.01
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Modify | 0.010813 | 0.015272 | 0.019732 | 3.6 | 0.29
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Other | | 0.01305 | | | 0.25
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Nlocal: 2000 ave 3010 max 990 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 10343 ave 12129 max 8557 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 302958 ave 519016 max 86901 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 605917
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Ave neighs/atom = 151.479
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Neighbor list builds = 51
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Dangerous builds = 0
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run 500
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Memory usage per processor = 3.26138 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000345 4738.2137
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1550 0.5371361 -6.250403 0 -5.4449003 -1.7647032 4738.2137
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1600 0.54679572 -6.2646443 0 -5.4446558 -1.8115723 4738.2137
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1650 0.5380659 -6.2519009 0 -5.4450038 -1.7409149 4738.2137
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1700 0.53479444 -6.2469033 0 -5.4449122 -1.7162442 4738.2137
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1750 0.53714076 -6.2506512 0 -5.4451415 -1.7340198 4738.2137
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1800 0.5275053 -6.2358817 0 -5.4448216 -1.6875364 4738.2137
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1850 0.54585433 -6.2629377 0 -5.4443609 -1.7758622 4738.2137
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1900 0.53011157 -6.2387715 0 -5.4438029 -1.6382145 4738.2137
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1950 0.54287707 -6.2583052 0 -5.4441932 -1.7367502 4738.2137
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2000 0.52771203 -6.2349621 0 -5.443592 -1.5593714 4738.2137
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Loop time of 5.52542 on 2 procs for 500 steps with 4000 atoms
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Performance: 39092.050 tau/day, 90.491 timesteps/s
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98.9% CPU use with 2 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 | 0.71557 | 2.5165 | 4.3174 | 113.5 | 45.54
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Neigh | 0.33034 | 0.71217 | 1.094 | 45.2 | 12.89
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Comm | 0.079871 | 2.2671 | 4.4544 | 145.3 | 41.03
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Output | 0.00027609 | 0.00034881 | 0.00042152 | 0.4 | 0.01
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Modify | 0.0095153 | 0.015319 | 0.021122 | 4.7 | 0.28
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Other | | 0.01399 | | | 0.25
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Nlocal: 2000 ave 3030 max 970 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 10272.5 ave 12222 max 8323 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 303996 ave 524806 max 83185 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 607991
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Ave neighs/atom = 151.998
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Neighbor list builds = 51
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Dangerous builds = 0
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Total wall time: 0:00:20
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