forked from lijiext/lammps
110 lines
5.7 KiB
Groff
110 lines
5.7 KiB
Groff
LAMMPS (22 Jan 2008)
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# 2d NEMD simulation
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units lj
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atom_style atomic
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dimension 2d
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lattice sq2 0.8442
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Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
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region box prism 0 10 0 8 -0.5 0.5 0 0 0
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create_box 2 box
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Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
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1 by 1 by 1 processor grid
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create_atoms 1 box
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Created 160 atoms
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mass * 1.0
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velocity all create 1.44 87287 loop geom
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region slice block 4 6 INF INF INF INF
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set region slice type 2
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40 settings made for type
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.0 1.0
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neighbor 0.3 bin
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neigh_modify delay 0 every 1
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fix 1 all nvt/sllod 1.0 1.0 1.0
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fix 2 all deform 1 xy erate 0.01 remap v
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dump 1 all custom 500 dump.nemd tag type x y z
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thermo 1000
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run 50000
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Memory usage per processor = 1.79413 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1.44 0 0 1.4265 1.2042513 189.52855
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1000 1.1957714 0.24426867 0 1.4288297 5.6293729 189.52855
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2000 1.0512544 0.36384346 0 1.4052424 7.4695343 189.52855
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3000 1.1469734 0.23896893 0 1.3751894 5.6807214 189.52855
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4000 1.0241419 0.33724993 0 1.3517905 7.6685283 189.52855
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5000 1.0450738 0.3070054 0 1.3422817 6.5793804 189.52855
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6000 1.0685486 0.28335604 0 1.341887 6.6844393 189.52855
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7000 1.0897239 0.27389674 0 1.3534045 6.6481088 189.52855
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8000 1.110529 0.22408733 0 1.3242051 5.6773903 189.52855
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9000 1.0678619 0.29632567 0 1.3541763 6.3949916 189.52855
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10000 1.1660924 0.22834951 0 1.3835098 5.5541843 189.52855
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11000 1.0722384 0.27294548 0 1.3351317 6.4708617 189.52855
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12000 1.0044103 0.32564577 0 1.3206397 7.2612801 189.52855
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13000 0.99372325 0.28302395 0 1.2674311 6.7664165 189.52855
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14000 0.92084625 0.35175684 0 1.2639702 6.8344289 189.52855
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15000 1.0230407 0.23460993 0 1.2480596 5.8082977 189.52855
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16000 1.0425501 0.2176758 0 1.250452 4.8674643 189.52855
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17000 0.97012929 0.27885836 0 1.2398927 6.9865482 189.52855
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18000 0.9831045 0.26127207 0 1.23516 6.3350937 189.52855
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19000 0.98620312 0.21991389 0 1.1968714 5.5543736 189.52855
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20000 1.01412 0.20446778 0 1.2090804 5.0827574 189.52855
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21000 1.0010437 0.21376483 0 1.2054238 6.1091116 189.52855
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22000 1.0127807 0.28721144 0 1.2904973 7.0634198 189.52855
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23000 1.0813249 0.25976823 0 1.3309557 6.0306099 189.52855
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24000 1.0802637 0.28544909 0 1.3555853 6.3827986 189.52855
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25000 1.1518499 0.23206633 0 1.3731176 5.8921729 189.52855
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26000 1.1108836 0.24930877 0 1.3497778 6.1708853 189.52855
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27000 1.0607825 0.2234288 0 1.2742664 5.7632024 189.52855
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28000 1.0391552 0.25691356 0 1.2863267 6.0416087 189.52855
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29000 0.99095631 0.25778565 0 1.2394517 5.4705218 189.52855
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30000 0.98637444 0.26105776 0 1.2381849 6.0167833 189.52855
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31000 0.95692196 0.26393713 0 1.2118879 5.8106414 189.52855
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32000 0.97151292 0.2510554 0 1.2134604 6.663016 189.52855
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33000 1.0158087 0.26768531 0 1.2739708 6.5506448 189.52855
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34000 0.95974388 0.31697173 0 1.267718 6.4849664 189.52855
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35000 1.0527141 0.25903984 0 1.3018848 5.8715406 189.52855
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36000 0.98256431 0.25872637 0 1.2320791 6.97778 189.52855
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37000 1.0711558 0.2118975 0 1.2730112 5.5570897 189.52855
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38000 1.0719782 0.21273864 0 1.274667 5.5745073 189.52855
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39000 1.081957 0.20776531 0 1.279579 6.1207526 189.52855
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40000 0.97959574 0.29250154 0 1.2629136 7.0039551 189.52855
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41000 0.98177341 0.24070052 0 1.2132698 6.2770289 189.52855
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42000 0.93713907 0.29565793 0 1.2240113 6.8009101 189.52855
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43000 0.85994766 0.33876002 0 1.1906457 6.3808484 189.52855
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44000 1.010351 0.24602983 0 1.2469088 6.0770182 189.52855
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45000 0.98461752 0.25682126 0 1.232208 6.5865262 189.52855
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46000 0.99366855 0.27489751 0 1.2592504 6.1331616 189.52855
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47000 0.9723363 0.33478499 0 1.2980056 7.2892199 189.52855
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48000 0.94450954 0.40945183 0 1.3451066 7.7632521 189.52855
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49000 1.0821859 0.27329139 0 1.3453318 6.5206906 189.52855
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50000 1.0229752 0.30045077 0 1.3138355 6.4390946 189.52855
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Loop time of 1.4216 on 1 procs for 50000 steps with 160 atoms
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Pair time (%) = 0.320149 (22.5203)
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Neigh time (%) = 0.19033 (13.3884)
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Comm time (%) = 0.0955777 (6.72324)
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Outpt time (%) = 0.0293758 (2.06639)
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Other time (%) = 0.78617 (55.3017)
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Nlocal: 160 ave 160 max 160 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 71 ave 71 max 71 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 357 ave 357 max 357 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 357
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Ave neighs/atom = 2.23125
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Neighbor list builds = 5054
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Dangerous builds = 0
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