forked from lijiext/lammps
212 lines
8.0 KiB
Groff
212 lines
8.0 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 = 0.000495195 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 10 1.0 weight neigh 0.8 # out weighted_var.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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WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
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rebalancing time: 0.000623703 seconds
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iteration count = 1
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neigh weight factor: 0.8
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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 post no
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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 1.97176 on 2 procs for 250 steps with 4000 atoms
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balance 1.0 shift x 10 1.0 weight neigh 0.8
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rebalancing time: 0.000482321 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 = 290759 262123
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initial/final imbalance factor = 1.10982 1.00052
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x cuts: 0 0.45166 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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Per MPI rank memory allocation (min/avg/max) = 4.304 | 4.492 | 4.681 Mbytes
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Step Temp E_pair E_mol TotEng Press
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250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
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300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873
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350 0.55211503 -6.274054 0 -5.4460885 -2.0116976
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400 0.54638463 -6.2661715 0 -5.4467995 -1.992248
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450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747
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500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
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Loop time of 1.77716 on 2 procs for 250 steps with 4000 atoms
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balance 1.0 shift x 10 1.0 weight neigh 0.8
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rebalancing time: 0.000497341 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 = 296648 269016
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initial/final imbalance factor = 1.10642 1.00336
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x cuts: 0 0.501461 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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Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes
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Step Temp E_pair E_mol TotEng Press
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500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
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550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236
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600 0.54022886 -6.2573307 0 -5.44719 -1.9619637
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650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342
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700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108
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750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523
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Loop time of 2.0039 on 2 procs for 250 steps with 4000 atoms
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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: 0.000368118 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 = 168.493 167.093
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initial/final imbalance factor = 1.00948 1.00109
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x cuts: 0 0.499991 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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Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes
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Step Temp E_pair E_mol TotEng Press
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750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523
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800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991
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850 0.54963958 -6.2702473 0 -5.445994 -1.9740031
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900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871
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950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417
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1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624
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Loop time of 2.0382 on 2 procs for 250 steps with 4000 atoms
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Performance: 52987.998 tau/day, 122.657 timesteps/s
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98.9% 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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Pair | 0.96918 | 1.257 | 1.5449 | 25.7 | 61.67
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Neigh | 0.40421 | 0.42672 | 0.44923 | 3.4 | 20.94
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Comm | 0.032542 | 0.34306 | 0.65358 | 53.0 | 16.83
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Output | 0.00014377 | 0.00015366 | 0.00016356 | 0.0 | 0.01
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Modify | 0.0070617 | 0.007337 | 0.0076122 | 0.3 | 0.36
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Other | | 0.003878 | | | 0.19
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Nlocal: 2000 ave 2056 max 1944 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 10403.5 ave 10525 max 10282 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 300836 ave 365656 max 236015 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 = 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: 0.000344753 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 = 170.235 168.809
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initial/final imbalance factor = 1.01037 1.00191
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x cuts: 0 0.49755 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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Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes
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Step Temp E_pair E_mol TotEng Press
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1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624
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1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895
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1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463
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1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881
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1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097
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1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418134
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Loop time of 2.01086 on 2 procs for 250 steps with 4000 atoms
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Performance: 53708.387 tau/day, 124.325 timesteps/s
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98.9% 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 | 1.0037 | 1.2615 | 1.5192 | 23.0 | 62.73
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Neigh | 0.40846 | 0.4277 | 0.44695 | 2.9 | 21.27
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Comm | 0.033029 | 0.31012 | 0.5872 | 49.8 | 15.42
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Output | 0.00014424 | 0.00015259 | 0.00016093 | 0.0 | 0.01
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Modify | 0.007298 | 0.0074347 | 0.0075715 | 0.2 | 0.37
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Other | | 0.003999 | | | 0.20
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Nlocal: 2000 ave 2038 max 1962 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 10391 ave 10489 max 10293 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 301104 ave 358264 max 243943 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 602207
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Ave neighs/atom = 150.552
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Neighbor list builds = 25
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Dangerous builds = 0
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Total wall time: 0:00:09
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