forked from lijiext/lammps
208 lines
7.8 KiB
Groff
208 lines
7.8 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 10 1.0 weight neigh 0.8 # out weighted_var.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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WARNING: Balance weight neigh skipped b/c no list found (../imbalance_neigh.cpp:67)
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rebalancing time: 0.00039506 seconds
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iteration count = 3
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neigh weight factor: 0.8
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initial/final max load/proc = 1200 1000
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initial/final imbalance factor = 1.2 1
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x cuts: 0 0.25 0.5 0.71875 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 post no
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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 1.41104 on 4 procs for 250 steps with 4000 atoms
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98.7% CPU use with 4 MPI tasks x no OpenMP threads
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balance 1.0 shift x 10 1.0 weight neigh 0.8
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rebalancing time: 0.000409126 seconds
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iteration count = 10
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neigh weight factor: 0.8
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initial/final max load/proc = 220132 125739
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initial/final imbalance factor = 1.75833 1.00436
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x cuts: 0 0.304443 0.450928 0.626678 1
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y cuts: 0 1
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z cuts: 0 1
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run 250 post no
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Memory usage per processor = 2.78273 Mbytes
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Step Temp E_pair E_mol TotEng Press
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250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
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300 0.5477618 -6.2678071 0 -5.4463698 -1.997842
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350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056
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400 0.53241503 -6.2453665 0 -5.4469436 -1.878594
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450 0.5439158 -6.2623 0 -5.4466302 -1.9744161
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500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
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Loop time of 1.06236 on 4 procs for 250 steps with 4000 atoms
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99.4% CPU use with 4 MPI tasks x no OpenMP threads
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balance 1.0 shift x 10 1.0 weight neigh 0.8
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rebalancing time: 0.000265121 seconds
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iteration count = 10
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neigh weight factor: 0.8
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initial/final max load/proc = 147109 128929
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initial/final imbalance factor = 1.14487 1.00338
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x cuts: 0 0.304873 0.449926 0.59527 1
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y cuts: 0 1
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z cuts: 0 1
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run 250 post no
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Memory usage per processor = 2.7999 Mbytes
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Step Temp E_pair E_mol TotEng Press
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500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
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550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834
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600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993
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650 0.54526651 -6.265098 0 -5.4474027 -2.0303672
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700 0.54369381 -6.263201 0 -5.4478642 -1.9921967
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750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
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Loop time of 1.02794 on 4 procs for 250 steps with 4000 atoms
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99.6% CPU use with 4 MPI tasks x no OpenMP threads
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balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
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rebalancing time: 0.000314951 seconds
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iteration count = 10
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neigh weight factor: 0.8
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time weight factor: 0.6
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initial/final max load/proc = 109.37 93.2369
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initial/final imbalance factor = 1.17599 1.00252
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x cuts: 0 0.31323 0.448651 0.560211 1
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y cuts: 0 1
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z cuts: 0 1
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run 250
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Memory usage per processor = 2.7999 Mbytes
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Step Temp E_pair E_mol TotEng Press
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750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
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800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922
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850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329
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900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122
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950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278
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1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466
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Loop time of 1.0482 on 4 procs for 250 steps with 4000 atoms
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Performance: 103033.455 tau/day, 238.503 timesteps/s
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99.4% 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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Pair | 0.59706 | 0.65768 | 0.71098 | 5.8 | 62.74
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Neigh | 0.094988 | 0.17834 | 0.28455 | 19.8 | 17.01
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Comm | 0.057361 | 0.20341 | 0.34531 | 28.7 | 19.41
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Output | 0.00013709 | 0.00020045 | 0.0002768 | 0.4 | 0.02
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Modify | 0.0016088 | 0.0032223 | 0.0052993 | 2.8 | 0.31
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Other | | 0.005343 | | | 0.51
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Nlocal: 1000 ave 1684 max 506 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Nghost: 8706.25 ave 10207 max 7655 min
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Histogram: 1 1 0 0 0 1 0 0 0 1
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Neighs: 150170 ave 163204 max 140236 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Total # of neighbors = 600681
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Ave neighs/atom = 150.17
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Neighbor list builds = 25
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Dangerous builds = 0
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balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
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rebalancing time: 0.000258207 seconds
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iteration count = 10
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neigh weight factor: 0.8
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time weight factor: 0.6
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initial/final max load/proc = 96.6033 94.7484
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initial/final imbalance factor = 1.0231 1.00345
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x cuts: 0 0.315478 0.450068 0.579538 1
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y cuts: 0 1
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z cuts: 0 1
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run 250
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Memory usage per processor = 2.7999 Mbytes
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Step Temp E_pair E_mol TotEng Press
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1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466
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1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821
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1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027
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1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678
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1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178
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1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797
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Loop time of 1.02694 on 4 procs for 250 steps with 4000 atoms
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Performance: 105166.691 tau/day, 243.441 timesteps/s
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99.6% 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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Pair | 0.6025 | 0.64932 | 0.70125 | 5.6 | 63.23
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Neigh | 0.093299 | 0.17549 | 0.27782 | 19.3 | 17.09
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Comm | 0.05188 | 0.19352 | 0.31909 | 28.5 | 18.84
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Output | 0.00022793 | 0.00024354 | 0.00027609 | 0.1 | 0.02
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Modify | 0.0016394 | 0.0032356 | 0.0052338 | 2.8 | 0.32
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Other | | 0.005129 | | | 0.50
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Nlocal: 1000 ave 1659 max 494 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Nghost: 8646.75 ave 9782 max 7837 min
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Histogram: 1 1 0 0 0 1 0 0 0 1
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Neighs: 149995 ave 165511 max 134186 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Total # of neighbors = 599979
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Ave neighs/atom = 149.995
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Neighbor list builds = 25
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Dangerous builds = 0
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Total wall time: 0:00:05
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