forked from lijiext/lammps
110 lines
5.7 KiB
Groff
110 lines
5.7 KiB
Groff
LAMMPS (15 Jan 2010)
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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 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 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 = 1.78793 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 1.1697926 0.21325256 0 1.3757339 5.2080616 189.52855
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2000 1.0171912 0.29202538 0 1.3028591 6.2516963 189.52855
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3000 0.99202333 0.30099879 0 1.286822 7.1377169 189.52855
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4000 0.99232557 0.27498873 0 1.2611123 6.0634528 189.52855
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5000 0.97745735 0.29346168 0 1.2648099 6.6231602 189.52855
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6000 0.96324554 0.2806326 0 1.2378579 6.0791693 189.52855
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7000 0.99859204 0.21058692 0 1.2029378 5.312413 189.52855
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8000 1.0109566 0.19053005 0 1.1951682 5.114073 189.52855
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9000 0.95156948 0.32960966 0 1.2752318 6.5200852 189.52855
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10000 1.0191357 0.31557253 0 1.3283386 7.1244854 189.52855
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11000 1.1018622 0.26166595 0 1.3566415 6.0071258 189.52855
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12000 0.95953724 0.32378335 0 1.2773235 6.5580551 189.52855
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13000 0.99604838 0.28112532 0 1.2709484 5.8429234 189.52855
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14000 0.98563574 0.26169744 0 1.241173 6.4164311 189.52855
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15000 0.92737672 0.33493598 0 1.2565166 6.6062139 189.52855
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16000 1.0265957 0.30841831 0 1.3285978 6.1821594 189.52855
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17000 1.0505551 0.29047684 0 1.334466 6.4765709 189.52855
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18000 1.023749 0.30815214 0 1.3255027 6.4360345 189.52855
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19000 1.0622229 0.26746679 0 1.3230508 6.8574883 189.52855
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20000 0.99608874 0.28935768 0 1.2792209 6.4973609 189.52855
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21000 0.851408 0.40391264 0 1.2499993 7.3912909 189.52855
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22000 1.0164398 0.24350199 0 1.253589 5.7972579 189.52855
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23000 0.88174953 0.29295782 0 1.1691964 6.28054 189.52855
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24000 0.88857525 0.27769473 0 1.1607164 6.4411819 189.52855
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25000 0.93768809 0.22811728 0 1.1599448 5.3899741 189.52855
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26000 0.98689182 0.20645177 0 1.1871755 6.304808 189.52855
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27000 0.98179116 0.2703235 0 1.2459785 6.2078968 189.52855
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28000 1.0269935 0.29466654 0 1.3152413 6.4206253 189.52855
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29000 1.0485442 0.25103427 0 1.2930251 6.4645081 189.52855
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30000 0.94283251 0.3869333 0 1.3238731 7.494888 189.52855
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31000 0.99405512 0.30858393 0 1.2964262 6.4172739 189.52855
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32000 0.99236928 0.3424265 0 1.3285935 7.4622891 189.52855
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33000 1.0723477 0.24935882 0 1.3150043 5.7473008 189.52855
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34000 1.1142726 0.30080541 0 1.4081138 6.4037583 189.52855
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35000 1.0377685 0.30305798 0 1.3343404 7.1194281 189.52855
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36000 0.99340093 0.3114247 0 1.2986169 6.7621457 189.52855
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37000 1.0623686 0.24362387 0 1.2993526 6.1676877 189.52855
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38000 1.0727155 0.19556814 0 1.2615792 5.7164801 189.52855
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39000 0.95660981 0.27991931 0 1.2305503 5.9384139 189.52855
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40000 1.0611755 0.22745342 0 1.2819966 5.8644405 189.52855
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41000 0.99798506 0.30565396 0 1.2974016 6.0786752 189.52855
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42000 1.0261809 0.26455733 0 1.2843246 6.6582389 189.52855
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43000 0.96690073 0.33481938 0 1.295677 7.2952636 189.52855
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44000 0.91890823 0.37133726 0 1.2845023 7.2841845 189.52855
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45000 0.97823835 0.25991358 0 1.2320379 6.9803708 189.52855
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46000 0.957586 0.30322255 0 1.2548236 6.6780288 189.52855
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47000 1.0532859 0.25967875 0 1.3063816 6.5790682 189.52855
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48000 0.98878313 0.32923921 0 1.3118424 7.1378002 189.52855
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49000 1.0119155 0.31647641 0 1.3220674 6.6329322 189.52855
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50000 1.0016572 0.28615666 0 1.2815535 6.477088 189.52855
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Loop time of 21.3013 on 4 procs for 50000 steps with 160 atoms
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Pair time (%) = 0.125165 (0.587594)
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Neigh time (%) = 0.0708507 (0.332612)
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Comm time (%) = 13.716 (64.3903)
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Outpt time (%) = 0.371456 (1.74382)
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Other time (%) = 7.01785 (32.9457)
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Nlocal: 40 ave 43 max 37 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Nghost: 36.25 ave 39 max 33 min
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Histogram: 1 0 0 1 0 0 0 0 1 1
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Neighs: 86.75 ave 95 max 80 min
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Histogram: 1 0 1 0 0 1 0 0 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 = 5073
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Dangerous builds = 0
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