forked from lijiext/lammps
212 lines
8.1 KiB
Groff
212 lines
8.1 KiB
Groff
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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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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Time spent = 0.000429153 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: 0.000684023 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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Per MPI rank memory allocation (min/avg/max) = 3.426 | 3.802 | 4.188 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 1.44749 on 4 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: 0.000543356 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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Per MPI rank memory allocation (min/avg/max) = 3.814 | 3.999 | 4.192 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 1.19834 on 4 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: 0.000308752 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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Per MPI rank memory allocation (min/avg/max) = 3.832 | 4.018 | 4.209 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 1.23246 on 4 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: 0.000306845 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 = 114.116 101.665
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initial/final imbalance factor = 1.12567 1.00285
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x cuts: 0 0.30983 0.449501 0.588031 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) = 3.832 | 4.018 | 4.209 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 1.13265 on 4 procs for 250 steps with 4000 atoms
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Performance: 95351.673 tau/day, 220.721 timesteps/s
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97.5% CPU use with 4 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 | 0.64092 | 0.67347 | 0.70289 | 3.5 | 59.46
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Neigh | 0.11654 | 0.22172 | 0.35287 | 22.2 | 19.58
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Comm | 0.068215 | 0.22827 | 0.36221 | 28.0 | 20.15
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Output | 0.00016975 | 0.00031555 | 0.00065875 | 0.0 | 0.03
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Modify | 0.00214 | 0.004007 | 0.0062947 | 3.0 | 0.35
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Other | | 0.004862 | | | 0.43
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Nlocal: 1000 ave 1651 max 529 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Nghost: 8692.5 ave 9709 max 8037 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Neighs: 150170 ave 154877 max 145634 min
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Histogram: 1 0 0 1 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: 0.000319719 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 = 102.192 99.2749
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initial/final imbalance factor = 1.03206 1.0026
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x cuts: 0 0.312695 0.449907 0.587625 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) = 3.832 | 4.019 | 4.209 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 1.16447 on 4 procs for 250 steps with 4000 atoms
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Performance: 92745.661 tau/day, 214.689 timesteps/s
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97.2% CPU use with 4 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 | 0.61612 | 0.67903 | 0.73112 | 5.1 | 58.31
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Neigh | 0.11722 | 0.22257 | 0.35236 | 22.3 | 19.11
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Comm | 0.099441 | 0.25198 | 0.42338 | 28.4 | 21.64
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Output | 0.00018501 | 0.0012686 | 0.0040495 | 4.5 | 0.11
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Modify | 0.0020952 | 0.0044899 | 0.0086782 | 4.0 | 0.39
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Other | | 0.005134 | | | 0.44
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Nlocal: 1000 ave 1631 max 523 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Nghost: 8693.75 ave 9752 max 8002 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Neighs: 149995 ave 161500 max 141963 min
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Histogram: 2 0 0 0 0 0 1 0 0 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: 0:00:06
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