forked from lijiext/lammps
222 lines
9.8 KiB
Groff
222 lines
9.8 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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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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fix p all property/atom d_WEIGHT
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fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.8 weight store WEIGHT
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compute p all property/atom d_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.mp4 c_p type # axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red
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thermo 50
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run 500
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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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Memory usage per processor = 3.0442 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 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
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100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137
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150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
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200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
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250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
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300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137
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350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 4738.2137
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400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
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450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
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500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
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Loop time of 2.30888 on 4 procs for 500 steps with 4000 atoms
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Performance: 93551.974 tau/day, 216.555 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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---------------------------------------------------------------
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Pair | 1.0928 | 1.4128 | 1.6873 | 21.3 | 61.19
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Neigh | 0.26037 | 0.38342 | 0.55053 | 20.2 | 16.61
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Comm | 0.33912 | 0.49342 | 0.644 | 18.3 | 21.37
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Output | 0.00029206 | 0.00033247 | 0.00037789 | 0.2 | 0.01
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Modify | 0.0062437 | 0.0082552 | 0.010971 | 2.2 | 0.36
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Other | | 0.01067 | | | 0.46
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Nlocal: 1000 ave 1549 max 605 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Nghost: 8755 ave 9851 max 8071 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Neighs: 149308 ave 164554 max 128538 min
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Histogram: 1 0 0 1 0 0 0 0 0 2
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Total # of neighbors = 597231
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Ave neighs/atom = 149.308
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Neighbor list builds = 50
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Dangerous builds = 0
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run 500
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Memory usage per processor = 3.06519 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
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550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137
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600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 4738.2137
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650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 4738.2137
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700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 4738.2137
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750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 4738.2137
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800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 4738.2137
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850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 4738.2137
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900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137
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950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
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1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
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Loop time of 2.16949 on 4 procs for 500 steps with 4000 atoms
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Performance: 99562.401 tau/day, 230.469 timesteps/s
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99.5% 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 | 1.1466 | 1.3644 | 1.5476 | 15.2 | 62.89
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Neigh | 0.25492 | 0.38744 | 0.57253 | 22.1 | 17.86
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Comm | 0.34836 | 0.39805 | 0.45037 | 6.7 | 18.35
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Output | 0.00028539 | 0.00031531 | 0.00037646 | 0.2 | 0.01
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Modify | 0.0060055 | 0.008239 | 0.011282 | 2.5 | 0.38
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Other | | 0.01107 | | | 0.51
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Nlocal: 1000 ave 1569 max 595 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Nghost: 8715.25 ave 9779 max 8018 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Neighs: 150170 ave 163282 max 132114 min
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Histogram: 1 0 0 1 0 0 0 0 0 2
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Total # of neighbors = 600678
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Ave neighs/atom = 150.169
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Neighbor list builds = 53
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Dangerous builds = 0
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run 500
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Memory usage per processor = 3.06519 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
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1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137
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1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 4738.2137
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1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 4738.2137
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1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 4738.2137
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1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137
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1300 0.54134321 -6.2590728 0 -5.447261 -1.9170271 4738.2137
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1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137
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1400 0.53726924 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
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1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
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1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
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Loop time of 2.17283 on 4 procs for 500 steps with 4000 atoms
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Performance: 99409.423 tau/day, 230.114 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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---------------------------------------------------------------
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Pair | 1.1581 | 1.3768 | 1.574 | 15.8 | 63.37
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Neigh | 0.24753 | 0.3727 | 0.54533 | 21.2 | 17.15
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Comm | 0.33306 | 0.40373 | 0.47481 | 9.3 | 18.58
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Output | 0.00036979 | 0.0003832 | 0.00039721 | 0.0 | 0.02
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Modify | 0.0059896 | 0.0082257 | 0.011168 | 2.5 | 0.38
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Other | | 0.01095 | | | 0.50
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Nlocal: 1000 ave 1543 max 605 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Nghost: 8704.5 ave 9803 max 7983 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Neighs: 150494 ave 166334 max 129306 min
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Histogram: 1 0 0 1 0 0 0 0 0 2
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Total # of neighbors = 601974
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Ave neighs/atom = 150.494
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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 = 3.06519 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
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1550 0.55327018 -6.2750126 0 -5.4453148 -1.9506585 4738.2137
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1600 0.54419004 -6.2612622 0 -5.4451812 -1.8559437 4738.2137
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1650 0.54710034 -6.2661938 0 -5.4457484 -1.8882763 4738.2137
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1700 0.53665691 -6.2504958 0 -5.4457117 -1.8068009 4738.2137
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1750 0.5486471 -6.2681127 0 -5.4453478 -1.8662656 4738.2137
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1800 0.54476222 -6.2615086 0 -5.4445695 -1.8352838 4738.2137
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1850 0.54143048 -6.2555517 0 -5.443609 -1.8005726 4738.2137
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1900 0.53992511 -6.254136 0 -5.4444508 -1.7768715 4738.2137
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1950 0.54665895 -6.2640958 0 -5.4443124 -1.7946993 4738.2137
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2000 0.5455751 -6.2625337 0 -5.4443756 -1.8072242 4738.2137
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Loop time of 2.20474 on 4 procs for 500 steps with 4000 atoms
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Performance: 97970.946 tau/day, 226.785 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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---------------------------------------------------------------
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Pair | 1.1731 | 1.3783 | 1.5498 | 14.7 | 62.51
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Neigh | 0.26429 | 0.40654 | 0.59777 | 22.6 | 18.44
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Comm | 0.36731 | 0.40043 | 0.44935 | 5.2 | 18.16
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Output | 0.00030565 | 0.00033122 | 0.00039625 | 0.2 | 0.02
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Modify | 0.0059974 | 0.008266 | 0.01132 | 2.6 | 0.37
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Other | | 0.01088 | | | 0.49
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Nlocal: 1000 ave 1539 max 607 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Nghost: 8677 ave 9837 max 7981 min
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Histogram: 2 0 0 0 1 0 0 0 0 1
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Neighs: 151655 ave 168263 max 129443 min
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Histogram: 1 0 0 1 0 0 0 0 0 2
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Total # of neighbors = 606619
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Ave neighs/atom = 151.655
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Neighbor list builds = 56
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Dangerous builds = 0
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Total wall time: 0:00:08
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