110 lines
5.7 KiB
Groff
110 lines
5.7 KiB
Groff
LAMMPS (5 Oct 2007)
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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 = 1.45081 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 1.0734748 0.36890025 0 1.4323113 7.1929969 189.52855
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2000 1.1517547 0.2841271 0 1.4250841 6.1221984 189.52855
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3000 1.1027076 0.36573651 0 1.4581062 7.3538676 189.52855
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4000 0.99662715 0.38600986 0 1.3732936 7.9318964 189.52855
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5000 1.0820284 0.25040753 0 1.3222919 5.9661681 189.52855
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6000 1.0438331 0.2638752 0 1.2979223 5.9543708 189.52855
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7000 0.93345245 0.33137652 0 1.2560779 6.5564009 189.52855
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8000 0.94514641 0.29383197 0 1.2301176 6.1348178 189.52855
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9000 0.89635924 0.2710404 0 1.1589963 6.340928 189.52855
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10000 0.94051815 0.17149636 0 1.1031972 4.9945728 189.52855
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11000 0.7773645 0.33755334 0 1.10763 6.5499908 189.52855
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12000 0.91810971 0.25586943 0 1.1653719 5.4075132 189.52855
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13000 0.94904769 0.25354221 0 1.1936926 5.9357198 189.52855
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14000 0.94993685 0.25560047 0 1.1966317 5.9612864 189.52855
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15000 0.91901604 0.31592429 0 1.2263246 6.9775288 189.52855
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16000 1.0381195 0.22425728 0 1.2526444 6.0744915 189.52855
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17000 0.93906147 0.27194669 0 1.2022045 6.318867 189.52855
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18000 0.94018078 0.28323222 0 1.2145988 5.927462 189.52855
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19000 0.88183255 0.31125386 0 1.1848192 7.2487788 189.52855
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20000 0.9485362 0.26172465 0 1.2013683 5.8688085 189.52855
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21000 0.96681389 0.27662806 0 1.2343781 6.1034702 189.52855
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22000 0.96136518 0.30992604 0 1.2622784 6.6461058 189.52855
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23000 1.0194119 0.22582738 0 1.2356823 5.6226384 189.52855
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24000 0.9301798 0.29645913 0 1.2179185 6.4745822 189.52855
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25000 0.91240957 0.29234452 0 1.1962002 6.6887472 189.52855
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26000 0.91313901 0.28712657 0 1.1917049 6.0178929 189.52855
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27000 0.93303588 0.2142725 0 1.1385612 6.4372853 189.52855
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28000 0.91674834 0.25087417 0 1.159028 6.2224947 189.52855
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29000 0.99600841 0.19468153 0 1.1813524 4.5602932 189.52855
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30000 0.93130089 0.28330859 0 1.2058785 6.1343324 189.52855
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31000 1.0372357 0.22020611 0 1.2477177 5.5958398 189.52855
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32000 1.0146142 0.29289456 0 1.2979967 6.3788932 189.52855
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33000 1.0147042 0.3298541 0 1.3350454 6.8885941 189.52855
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34000 1.05972 0.28566472 0 1.3354498 6.5689984 189.52855
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35000 1.0896746 0.25600363 0 1.3354625 6.1428563 189.52855
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36000 1.019992 0.28821631 0 1.2986459 6.4291887 189.52855
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37000 1.0739839 0.2166287 0 1.280544 5.9256523 189.52855
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38000 0.99747741 0.29854211 0 1.2866682 6.6135094 189.52855
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39000 1.0163272 0.26491483 0 1.2717139 6.7824067 189.52855
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40000 1.010392 0.24841181 0 1.2493313 5.8201293 189.52855
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41000 0.92175188 0.26032509 0 1.1734355 6.2938139 189.52855
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42000 0.93434616 0.25814037 0 1.183727 6.0959862 189.52855
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43000 1.0053835 0.17166675 0 1.1676247 4.8554587 189.52855
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44000 0.96493197 0.21850328 0 1.174389 5.2097232 189.52855
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45000 0.93317828 0.26048885 0 1.1849186 5.4539354 189.52855
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46000 0.85467725 0.29654064 0 1.1432053 6.3533831 189.52855
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47000 0.91453741 0.19315832 0 1.0991219 5.0506619 189.52855
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48000 0.89038089 0.22137426 0 1.1034078 4.8202629 189.52855
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49000 0.88269203 0.22050003 0 1.0949168 5.6621015 189.52855
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50000 0.87491224 0.18892883 0 1.0556388 5.1156525 189.52855
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Loop time of 1.44806 on 1 procs for 50000 steps with 160 atoms
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Pair time (%) = 0.323644 (22.3501)
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Neigh time (%) = 0.188659 (13.0284)
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Comm time (%) = 0.0994132 (6.86525)
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Outpt time (%) = 0.0299413 (2.06768)
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Other time (%) = 0.806405 (55.6885)
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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: 66 ave 66 max 66 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 = 5061
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Dangerous builds = 0
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