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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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 1.2012042 0.22081446 0 1.4145111 5.8120719 189.52855
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2000 1.0767516 0.25949119 0 1.3295131 6.2939834 189.52855
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3000 1.0882149 0.23942976 0 1.3208433 6.3539899 189.52855
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4000 1.0569858 0.1912429 0 1.2416226 5.3475152 189.52855
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5000 0.90570905 0.30854001 0 1.2085884 6.6222959 189.52855
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6000 0.9560783 0.28933182 0 1.2394346 6.3974686 189.52855
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7000 0.9242464 0.30430014 0 1.22277 6.3857165 189.52855
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8000 1.0058944 0.24953307 0 1.2491406 6.2907977 189.52855
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9000 0.98817178 0.23055883 0 1.2125545 5.6871744 189.52855
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10000 1.003189 0.20720092 0 1.20412 4.8331985 189.52855
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11000 0.99607611 0.21487084 0 1.2047215 5.5943291 189.52855
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12000 0.91299135 0.32690597 0 1.2341911 6.6590202 189.52855
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13000 1.0146728 0.21791471 0 1.2262458 5.884018 189.52855
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14000 0.98640744 0.21750997 0 1.1977524 5.1440533 189.52855
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15000 0.92296791 0.30545848 0 1.2226578 6.4052895 189.52855
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16000 0.89602594 0.36079164 0 1.2512174 7.2617976 189.52855
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17000 0.96576955 0.31662232 0 1.2763558 6.9676453 189.52855
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18000 1.0114547 0.24587872 0 1.2510118 5.6157237 189.52855
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19000 0.9728287 0.30497742 0 1.2717259 6.1278552 189.52855
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20000 0.96401301 0.25984019 0 1.2178281 6.2621213 189.52855
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21000 1.0483248 0.19822091 0 1.2399937 5.5754334 189.52855
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22000 0.90880098 0.30640691 0 1.2095279 6.6576735 189.52855
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23000 0.93193147 0.28718965 0 1.2132965 6.8008149 189.52855
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24000 1.0070405 0.2502125 0 1.250959 5.0578769 189.52855
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25000 0.96113439 0.33516287 0 1.2902902 6.8932201 189.52855
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26000 1.0224641 0.32357446 0 1.3396482 7.0686174 189.52855
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27000 1.0142229 0.29840669 0 1.3062907 7.0706592 189.52855
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28000 1.0556931 0.2634605 0 1.3125555 6.371212 189.52855
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29000 1.0663996 0.21341607 0 1.2731507 5.5057383 189.52855
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30000 1.0427043 0.28073588 0 1.3169232 6.7270988 189.52855
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31000 1.0933526 0.21881359 0 1.3053328 5.967794 189.52855
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32000 1.126287 0.28055813 0 1.3998058 6.4809039 189.52855
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33000 1.1386196 0.25485354 0 1.3863568 5.5313197 189.52855
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34000 1.0541135 0.25160829 0 1.2991336 6.4758875 189.52855
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35000 1.0346118 0.20157374 0 1.2297193 5.5242872 189.52855
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36000 1.0220451 0.26528342 0 1.2809407 5.9534973 189.52855
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37000 0.94224181 0.27387683 0 1.2102296 5.8226054 189.52855
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38000 0.88238291 0.30383521 0 1.1807032 6.8181355 189.52855
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39000 0.86616889 0.27526456 0 1.1360199 5.9525996 189.52855
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40000 0.92506103 0.21325422 0 1.1325336 5.3828437 189.52855
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41000 0.89114199 0.29109788 0 1.1766702 5.5498171 189.52855
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42000 0.96125218 0.21212796 0 1.1673723 6.057222 189.52855
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43000 0.85046519 0.32977249 0 1.1749223 6.7703961 189.52855
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44000 0.89991494 0.25875712 0 1.1530476 5.7430412 189.52855
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45000 0.96574851 0.23915005 0 1.1988626 5.7800368 189.52855
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46000 0.93946975 0.26210135 0 1.1956994 5.9228334 189.52855
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47000 0.95006307 0.27529525 0 1.2194204 5.6874777 189.52855
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48000 0.94760079 0.31286559 0 1.2545439 6.8017985 189.52855
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49000 1.0201635 0.23370146 0 1.247489 5.7319042 189.52855
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50000 1.0180144 0.28088095 0 1.2925328 6.8305962 189.52855
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Loop time of 1.79051 on 1 procs for 50000 steps with 160 atoms
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Pair time (%) = 0.323282 (18.0553)
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Neigh time (%) = 0.192918 (10.7745)
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Comm time (%) = 0.0965576 (5.39274)
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Outpt time (%) = 0.142875 (7.97957)
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Other time (%) = 1.03488 (57.7979)
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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: 67 ave 67 max 67 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 346 ave 346 max 346 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 346
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Ave neighs/atom = 2.1625
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Neighbor list builds = 5075
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Dangerous builds = 0
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