110 lines
5.8 KiB
Groff
110 lines
5.8 KiB
Groff
LAMMPS (10 Sep 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 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 = 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 1.047233 0.34299471 0 1.3836825 6.2823619 189.52855
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2000 1.0349337 0.30883535 0 1.3373007 6.6927885 189.52855
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3000 1.0637382 0.27925367 0 1.3363435 6.5377844 189.52855
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4000 1.0438312 0.2524955 0 1.2898028 5.6806137 189.52855
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5000 0.97903713 0.25014365 0 1.2230618 5.6230933 189.52855
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6000 0.99414467 0.19103527 0 1.1789665 5.2365464 189.52855
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7000 0.89314409 0.23578758 0 1.1233495 5.5197976 189.52855
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8000 0.88296896 0.2320153 0 1.1094657 5.3608667 189.52855
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9000 0.81651072 0.26287986 0 1.0742874 5.9007214 189.52855
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10000 0.85766968 0.1425288 0 0.99483805 4.271643 189.52855
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11000 0.82961554 0.20223808 0 1.0266685 4.8460141 189.52855
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12000 0.79293327 0.26741386 0 1.0553913 6.1629607 189.52855
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13000 0.88036535 0.2602384 0 1.1351015 5.7061041 189.52855
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14000 0.93745367 0.19844376 0 1.1300383 5.1792705 189.52855
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15000 1.05375 0.18516756 0 1.2323316 4.9164694 189.52855
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16000 0.94774709 0.29663008 0 1.2384538 6.7470219 189.52855
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17000 0.96451433 0.2852402 0 1.2437263 6.5110275 189.52855
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18000 1.1034349 0.31076672 0 1.4073051 6.4008508 189.52855
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19000 1.2225483 0.2525877 0 1.4674951 6.6810401 189.52855
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20000 1.1517754 0.30969783 0 1.4542746 7.0701135 189.52855
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21000 1.190641 0.30831286 0 1.4915124 7.0318512 189.52855
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22000 1.1886971 0.40307887 0 1.5843466 7.3635857 189.52855
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23000 1.1966971 0.33263811 0 1.5218559 7.2071434 189.52855
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24000 1.1702279 0.31170348 0 1.4746174 6.7919527 189.52855
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25000 1.1479028 0.27916544 0 1.4198938 6.479556 189.52855
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26000 1.109062 0.25107548 0 1.3532058 6.1851556 189.52855
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27000 1.0065784 0.2963513 0 1.2966386 5.9455828 189.52855
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28000 0.96275908 0.33713106 0 1.2938729 7.3750712 189.52855
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29000 1.0133391 0.21959074 0 1.2265965 5.9588136 189.52855
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30000 0.96003559 0.27093397 0 1.2249693 6.1436966 189.52855
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31000 1.0153901 0.24016922 0 1.2492131 5.647897 189.52855
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32000 0.92745054 0.26466942 0 1.1863234 5.9446037 189.52855
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33000 0.99170836 0.18239251 0 1.1679027 5.1749811 189.52855
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34000 0.83964139 0.30599948 0 1.1403931 6.3218372 189.52855
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35000 0.94142558 0.20771124 0 1.1432529 5.3645298 189.52855
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36000 0.9666318 0.22847986 0 1.1890702 5.6497417 189.52855
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37000 0.9067904 0.28751039 0 1.1886333 5.8055919 189.52855
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38000 0.98140881 0.24391387 0 1.2191889 6.236068 189.52855
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39000 0.9901505 0.31844018 0 1.3024022 6.7491817 189.52855
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40000 0.99577756 0.26426891 0 1.2538229 5.9286055 189.52855
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41000 1.0188397 0.26423424 0 1.2767062 5.8018872 189.52855
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42000 0.92736561 0.35114752 0 1.2727171 6.9634124 189.52855
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43000 1.0670908 0.26268224 0 1.3231037 6.1765568 189.52855
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44000 1.0687656 0.31704464 0 1.3791305 6.8570151 189.52855
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45000 1.1221569 0.22826628 0 1.3434097 6.0425795 189.52855
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46000 1.0923958 0.24716462 0 1.332733 6.0929484 189.52855
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47000 1.0296987 0.32830701 0 1.3515701 7.4947968 189.52855
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48000 1.0529522 0.21619246 0 1.2625638 5.5776772 189.52855
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49000 0.95021735 0.31938016 0 1.2636587 6.8370929 189.52855
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50000 0.99884826 0.23446431 0 1.2270698 5.8653654 189.52855
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Loop time of 1.58171 on 4 procs for 50000 steps with 160 atoms
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Pair time (%) = 0.0878255 (5.55256)
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Neigh time (%) = 0.0495354 (3.13176)
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Comm time (%) = 0.758721 (47.9684)
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Outpt time (%) = 0.0253813 (1.60468)
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Other time (%) = 0.660248 (41.7426)
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Nlocal: 40 ave 42 max 38 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Nghost: 36.5 ave 42 max 33 min
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Histogram: 1 1 0 0 1 0 0 0 0 1
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Neighs: 88.75 ave 94 max 83 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Total # of neighbors = 355
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Ave neighs/atom = 2.21875
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Neighbor list builds = 5069
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Dangerous builds = 0
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