forked from lijiext/lammps
110 lines
5.8 KiB
Groff
110 lines
5.8 KiB
Groff
LAMMPS (10 Jan 2012)
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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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2 by 2 by 1 MPI 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 temp 1.0 1.0 1.0 tchain 1
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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 id type x y z
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thermo 1000
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run 50000
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Memory usage per processor = 2.06107 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1.44 0 0 1.431 1.2080502 189.52855
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1000 1.124295 0.28924371 0 1.4065119 7.0530596 189.52855
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2000 0.95544082 0.41610026 0 1.3655696 8.2906389 189.52855
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3000 1.0379332 0.3006166 0 1.3320627 6.6571959 189.52855
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4000 1.0384606 0.21868978 0 1.25066 5.5810527 189.52855
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5000 0.94117133 0.28986466 0 1.2251537 6.7004134 189.52855
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6000 0.8855088 0.29250925 0 1.1724836 6.0234641 189.52855
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7000 0.89371735 0.22907448 0 1.1172061 6.0996491 189.52855
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8000 0.91424769 0.21379978 0 1.1223334 5.3165508 189.52855
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9000 0.90042293 0.21884136 0 1.1136366 5.488714 189.52855
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10000 0.85048519 0.25030732 0 1.095477 5.6995459 189.52855
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11000 0.84698813 0.26740545 0 1.1090999 6.0227022 189.52855
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12000 0.84154976 0.27476871 0 1.1110588 6.1957407 189.52855
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13000 0.95858623 0.24922085 0 1.2018159 6.1788034 189.52855
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14000 1.0157016 0.23244337 0 1.2417968 5.2814755 189.52855
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15000 0.97926185 0.25586043 0 1.2290019 5.7214261 189.52855
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16000 0.97227188 0.31314055 0 1.2793357 6.8241506 189.52855
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17000 0.96852981 0.35100395 0 1.3134804 7.0649028 189.52855
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18000 1.1085654 0.27395528 0 1.3755921 6.7712736 189.52855
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19000 0.96398963 0.37791005 0 1.3358747 7.2803968 189.52855
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20000 1.1052139 0.22151699 0 1.3198233 6.1052352 189.52855
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21000 1.0247925 0.27137274 0 1.2897603 6.5849207 189.52855
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22000 0.93938839 0.30314207 0 1.2366593 6.595332 189.52855
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23000 0.99334679 0.23591222 0 1.2230506 6.1878225 189.52855
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24000 0.9073739 0.27521816 0 1.176921 5.9267087 189.52855
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25000 0.94494463 0.22935535 0 1.1683941 5.9152216 189.52855
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26000 0.86853642 0.29409501 0 1.1572031 5.954043 189.52855
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27000 0.91743759 0.22878785 0 1.1404915 5.1643423 189.52855
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28000 0.95477588 0.23984744 0 1.188656 5.7184042 189.52855
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29000 0.9728079 0.302162 0 1.2688898 6.1654993 189.52855
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30000 1.0845432 0.25760404 0 1.3353688 6.6720682 189.52855
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31000 1.0888846 0.30003878 0 1.3821178 6.8362396 189.52855
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32000 1.2042881 0.23686646 0 1.4336278 6.0455518 189.52855
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33000 1.0808179 0.39386743 0 1.4679303 7.7909089 189.52855
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34000 1.1867656 0.28673543 0 1.4660837 6.5948047 189.52855
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35000 0.97028185 0.41374453 0 1.3779621 7.7807884 189.52855
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36000 1.0002227 0.27651055 0 1.2704819 7.3760836 189.52855
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37000 0.94660455 0.24652778 0 1.187216 6.332323 189.52855
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38000 0.83178765 0.28892942 0 1.1155184 6.4123419 189.52855
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39000 0.86265113 0.22371815 0 1.0809777 5.2045565 189.52855
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40000 0.80881572 0.28461642 0 1.088377 6.5566203 189.52855
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41000 0.94600979 0.1896898 0 1.129787 4.6552838 189.52855
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42000 0.92929867 0.21915148 0 1.142642 5.2363189 189.52855
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43000 0.90225107 0.25879289 0 1.1554049 5.4810849 189.52855
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44000 0.93214308 0.25236925 0 1.1786864 5.90167 189.52855
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45000 0.94582471 0.25130262 0 1.1912159 5.8566866 189.52855
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46000 0.981087 0.23592648 0 1.2108817 5.5938166 189.52855
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47000 0.92897315 0.28026887 0 1.2034359 6.4933631 189.52855
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48000 0.94342409 0.25722392 0 1.1947516 5.9003272 189.52855
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49000 0.95473713 0.24804712 0 1.1968171 5.451928 189.52855
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50000 0.93532095 0.24225736 0 1.1717326 5.9796847 189.52855
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Loop time of 1.00497 on 4 procs for 50000 steps with 160 atoms
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Pair time (%) = 0.050068 (4.98203)
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Neigh time (%) = 0.0387559 (3.85642)
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Comm time (%) = 0.420196 (41.8117)
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Outpt time (%) = 0.0153387 (1.52628)
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Other time (%) = 0.480613 (47.8236)
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Nlocal: 40 ave 41 max 38 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Nghost: 35.75 ave 41 max 33 min
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Histogram: 1 1 1 0 0 0 0 0 0 1
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Neighs: 86.75 ave 90 max 82 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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Total # of neighbors = 347
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Ave neighs/atom = 2.16875
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Neighbor list builds = 5286
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Dangerous builds = 0
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