forked from lijiext/lammps
196 lines
7.0 KiB
Groff
196 lines
7.0 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 = 0.000427961 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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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 time 1.0 # 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: 0.000848055 seconds
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iteration count = 2
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time weight factor: 1
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initial/final max load/proc = 1200 1200
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initial/final imbalance factor = 1.2 1.2
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x cuts: 0 0.25 0.5 0.6875 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) = 3.426 | 3.713 | 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 1.50594 on 4 procs for 250 steps with 4000 atoms
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Performance: 71716.080 tau/day, 166.009 timesteps/s
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96.9% 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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---------------------------------------------------------------
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Pair | 0.34764 | 0.66777 | 1.2288 | 43.4 | 44.34
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Neigh | 0.1594 | 0.20524 | 0.2451 | 7.5 | 13.63
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Comm | 0.039175 | 0.62421 | 0.93047 | 45.4 | 41.45
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Output | 0.00015855 | 0.00024235 | 0.00047231 | 0.0 | 0.02
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Modify | 0.0028908 | 0.0039527 | 0.0049407 | 1.2 | 0.26
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Other | | 0.004522 | | | 0.30
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Nlocal: 1000 ave 1263 max 712 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Nghost: 8711.5 ave 9045 max 8325 min
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Histogram: 1 0 0 0 0 1 1 0 0 1
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Neighs: 149325 ave 275165 max 77227 min
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Histogram: 2 0 0 0 1 0 0 0 0 1
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Total # of neighbors = 597299
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Ave neighs/atom = 149.325
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Neighbor list builds = 23
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Dangerous builds = 0
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balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
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rebalancing time: 0.000421047 seconds
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iteration count = 4
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time weight factor: 1
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initial/final max load/proc = 1.45871 0.956175
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initial/final imbalance factor = 1.6709 1.09526
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x cuts: 0 0.296875 0.453125 0.628906 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) = 3.787 | 3.907 | 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 1.24397 on 4 procs for 250 steps with 4000 atoms
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Performance: 86819.073 tau/day, 200.970 timesteps/s
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95.4% 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 | 0.4612 | 0.67729 | 0.88321 | 20.9 | 54.45
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Neigh | 0.14175 | 0.20919 | 0.28903 | 13.7 | 16.82
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Comm | 0.19855 | 0.34785 | 0.48428 | 18.8 | 27.96
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Output | 0.00016665 | 0.00030792 | 0.00066757 | 0.0 | 0.02
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Modify | 0.0027177 | 0.0053391 | 0.010109 | 4.1 | 0.43
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Other | | 0.003992 | | | 0.32
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Nlocal: 1000 ave 1462 max 652 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Nghost: 8657 ave 9421 max 7969 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Neighs: 149356 ave 195930 max 106343 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Total # of neighbors = 597424
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Ave neighs/atom = 149.356
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Neighbor list builds = 24
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Dangerous builds = 0
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balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
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rebalancing time: 0.000288963 seconds
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iteration count = 5
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time weight factor: 1
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initial/final max load/proc = 1.03814 0.978524
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initial/final imbalance factor = 1.17108 1.10383
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x cuts: 0 0.301758 0.448242 0.60144 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) = 3.804 | 3.927 | 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 1.14445 on 4 procs for 250 steps with 4000 atoms
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Performance: 94368.537 tau/day, 218.446 timesteps/s
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98.0% 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 | 0.52287 | 0.67351 | 0.79602 | 13.2 | 58.85
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Neigh | 0.14306 | 0.21848 | 0.31638 | 16.2 | 19.09
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Comm | 0.19457 | 0.24404 | 0.29562 | 7.2 | 21.32
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Output | 0.00016236 | 0.00029993 | 0.00065851 | 0.0 | 0.03
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Modify | 0.0024104 | 0.0038835 | 0.0057485 | 2.3 | 0.34
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Other | | 0.004232 | | | 0.37
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Nlocal: 1000 ave 1522 max 593 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Nghost: 8754 ave 9866 max 8002 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Neighs: 149124 ave 182694 max 120516 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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Total # of neighbors = 596497
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Ave neighs/atom = 149.124
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Neighbor list builds = 25
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Dangerous builds = 0
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Total wall time: 0:00:03
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