forked from lijiext/lammps
110 lines
5.7 KiB
Groff
110 lines
5.7 KiB
Groff
LAMMPS (7 Jul 2009)
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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 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 = 1.79413 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1.44 0 0 1.431 1.2080502 189.52855
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1000 1.201216 0.22081306 0 1.4145215 5.812072 189.52855
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2000 1.1053634 0.34245325 0 1.4409081 7.2538039 189.52855
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3000 1.0369584 0.33062855 0 1.361106 6.660302 189.52855
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4000 1.0763793 0.2937252 0 1.3633772 6.8420884 189.52855
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5000 0.99089378 0.28590111 0 1.2706018 6.429982 189.52855
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6000 1.0307968 0.23016743 0 1.2545218 5.5964388 189.52855
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7000 0.88642282 0.28517029 0 1.166053 6.0559882 189.52855
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8000 0.95680641 0.19899612 0 1.1498225 4.9970284 189.52855
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9000 0.82948739 0.23322237 0 1.0575255 6.1567415 189.52855
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10000 0.8669664 0.21075772 0 1.0723056 5.530127 189.52855
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11000 0.82083041 0.23243452 0 1.0481347 5.755917 189.52855
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12000 0.87146711 0.19031553 0 1.056336 4.9189315 189.52855
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13000 0.87563025 0.23281315 0 1.1029707 5.3535722 189.52855
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14000 0.93356309 0.21105622 0 1.1387845 5.522022 189.52855
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15000 0.90866689 0.25933437 0 1.1623221 6.0137405 189.52855
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16000 1.0336736 0.24068668 0 1.2678999 6.0482803 189.52855
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17000 1.0277848 0.25504818 0 1.2764093 6.2722003 189.52855
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18000 1.0364869 0.26178553 0 1.2917944 5.7429124 189.52855
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19000 0.94527034 0.38926601 0 1.3286284 6.5023984 189.52855
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20000 1.0274028 0.31347493 0 1.3344564 7.0482764 189.52855
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21000 1.1191047 0.25917341 0 1.3712837 5.6562822 189.52855
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22000 1.0422655 0.34401979 0 1.3797711 6.3526729 189.52855
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23000 1.0321083 0.29206781 0 1.3177254 6.2154608 189.52855
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24000 1.0244771 0.32519735 0 1.3432715 6.6907816 189.52855
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25000 1.0657586 0.33274044 0 1.3918381 6.8894346 189.52855
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26000 1.1356479 0.23644778 0 1.3649979 5.4008811 189.52855
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27000 1.0630847 0.28714545 0 1.3435858 6.648475 189.52855
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28000 1.0803365 0.27113962 0 1.344724 6.7677826 189.52855
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29000 1.1410108 0.20529094 0 1.3391704 5.982283 189.52855
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30000 1.1917679 0.23409944 0 1.4184188 5.6963971 189.52855
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31000 1.0831878 0.36265238 0 1.4390702 7.2461956 189.52855
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32000 1.1345617 0.287766 0 1.4152367 6.4520365 189.52855
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33000 0.99110806 0.36761581 0 1.3525294 7.1366759 189.52855
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34000 1.078312 0.27340897 0 1.3449816 6.3911521 189.52855
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35000 0.99660085 0.36948608 0 1.3598582 7.5812397 189.52855
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36000 1.0144204 0.34392112 0 1.3520014 7.5639539 189.52855
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37000 0.98694344 0.28582689 0 1.2666019 6.6959949 189.52855
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38000 1.0024714 0.27282321 0 1.2690291 6.6264321 189.52855
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39000 0.97207374 0.25235501 0 1.2183533 6.4007459 189.52855
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40000 0.92812395 0.269067 0 1.1913902 6.3556929 189.52855
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41000 0.97149408 0.279107 0 1.2445292 6.0646852 189.52855
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42000 1.0134876 0.25321709 0 1.2603704 5.6813022 189.52855
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43000 0.92625362 0.25866794 0 1.1791325 5.5152806 189.52855
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44000 0.97786941 0.20193469 0 1.1736924 5.2346171 189.52855
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45000 0.92077813 0.20916856 0 1.1241918 5.3582525 189.52855
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46000 0.98568366 0.21767436 0 1.1971975 5.0698867 189.52855
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47000 0.98658256 0.24457963 0 1.224996 5.5310436 189.52855
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48000 1.0444714 0.24354858 0 1.281492 5.167352 189.52855
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49000 1.0009963 0.28263617 0 1.2773762 6.3125521 189.52855
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50000 1.0897606 0.2494605 0 1.3324101 6.4210283 189.52855
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Loop time of 1.66824 on 1 procs for 50000 steps with 160 atoms
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Pair time (%) = 0.332488 (19.9305)
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Neigh time (%) = 0.190315 (11.4081)
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Comm time (%) = 0.0995145 (5.96525)
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Outpt time (%) = 0.030127 (1.80592)
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Other time (%) = 1.01579 (60.8902)
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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: 61 ave 61 max 61 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 361 ave 361 max 361 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 361
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Ave neighs/atom = 2.25625
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Neighbor list builds = 5054
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Dangerous builds = 0
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