110 lines
5.7 KiB
Groff
110 lines
5.7 KiB
Groff
LAMMPS (22 Jan 2008)
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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 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 = 1.78793 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1.44 0 0 1.4265 1.2042513 189.52855
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1000 1.1376326 0.2723749 0 1.3993422 6.0281618 189.52855
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2000 1.1092867 0.30697161 0 1.4058587 6.5032573 189.52855
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3000 1.1766842 0.22235709 0 1.3880098 5.8644335 189.52855
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4000 1.0434686 0.34041502 0 1.3741011 7.0700722 189.52855
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5000 1.1074638 0.22563765 0 1.322719 5.8819014 189.52855
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6000 1.100945 0.2181433 0 1.3087669 6.0202699 189.52855
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7000 0.97801661 0.33802096 0 1.3068687 7.5777517 189.52855
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8000 1.0689837 0.23524351 0 1.2942054 5.85439 189.52855
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9000 0.98697269 0.26366959 0 1.2413894 6.4300856 189.52855
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10000 1.0108076 0.21921678 0 1.2205481 6.3955919 189.52855
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11000 0.89800714 0.21444583 0 1.1040342 5.7539663 189.52855
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12000 0.95992701 0.17693662 0 1.1278643 5.3022292 189.52855
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13000 0.98389546 0.16326907 0 1.1379405 5.2203307 189.52855
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14000 0.90861181 0.21504543 0 1.115139 4.9988336 189.52855
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15000 0.85713034 0.19327642 0 1.0423712 5.3278582 189.52855
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16000 0.8825445 0.23009835 0 1.104369 5.5304884 189.52855
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17000 0.87611509 0.24874153 0 1.116643 6.43497 189.52855
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18000 0.95591731 0.21548224 0 1.1624378 5.8740926 189.52855
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19000 0.96623931 0.28660713 0 1.2437879 5.9965065 189.52855
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20000 1.0307188 0.27291119 0 1.293967 6.2130706 189.52855
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21000 1.058557 0.33094775 0 1.3795808 7.0034843 189.52855
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22000 1.1038028 0.31323484 0 1.4066895 6.5357948 189.52855
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23000 1.0332701 0.37233908 0 1.3959223 7.19646 189.52855
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24000 1.1373415 0.2868604 0 1.4135393 6.512421 189.52855
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25000 1.1251188 0.26998165 0 1.3845525 5.9383566 189.52855
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26000 1.1495445 0.26242517 0 1.4011927 6.2097913 189.52855
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27000 1.0710201 0.24813894 0 1.3091182 5.9469594 189.52855
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28000 0.94089325 0.37721847 0 1.3092909 7.5991128 189.52855
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29000 1.1245164 0.2012278 0 1.3152019 4.8980329 189.52855
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30000 0.99392576 0.34334349 0 1.3279512 6.4315527 189.52855
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31000 0.99011392 0.32648676 0 1.3073184 6.9984388 189.52855
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32000 0.94636734 0.36450354 0 1.3019987 7.2324663 189.52855
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33000 0.93907091 0.31264026 0 1.2429074 6.2071137 189.52855
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34000 0.92196227 0.27866154 0 1.1919804 6.662139 189.52855
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35000 0.9670411 0.25971717 0 1.2176923 5.8709837 189.52855
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36000 0.94905466 0.30285469 0 1.243012 6.9870879 189.52855
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37000 1.0027302 0.26550016 0 1.2588298 6.4022976 189.52855
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38000 0.95341975 0.32978864 0 1.2742701 6.3304338 189.52855
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39000 1.0930053 0.23648819 0 1.3192466 5.4154989 189.52855
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40000 1.0943964 0.23898933 0 1.3231257 5.9056706 189.52855
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41000 1.0267208 0.28983681 0 1.3069321 6.7084471 189.52855
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42000 0.94374097 0.28271929 0 1.2176127 6.1336872 189.52855
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43000 0.89703955 0.27637051 0 1.1650003 5.7892838 189.52855
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44000 0.9145058 0.24114071 0 1.147073 5.7678354 189.52855
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45000 0.98924374 0.24342035 0 1.2233899 5.8284458 189.52855
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46000 0.97250668 0.23874128 0 1.2021307 6.56895 189.52855
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47000 0.95124639 0.24487076 0 1.1871992 5.5045958 189.52855
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48000 0.88977783 0.24482112 0 1.1262573 5.5189103 189.52855
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49000 0.94390446 0.18400987 0 1.1190652 5.2014664 189.52855
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50000 0.8982525 0.24633124 0 1.1361626 6.2422864 189.52855
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Loop time of 24.1271 on 4 procs for 50000 steps with 160 atoms
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Pair time (%) = 0.125436 (0.519896)
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Neigh time (%) = 0.0702366 (0.291111)
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Comm time (%) = 16.1323 (66.8637)
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Outpt time (%) = 0.0769518 (0.318944)
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Other time (%) = 7.72219 (32.0064)
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Nlocal: 40 ave 41 max 39 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Nghost: 36.5 ave 38 max 34 min
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Histogram: 1 0 0 0 0 0 0 2 0 1
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Neighs: 87.5 ave 92 max 82 min
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Histogram: 1 0 0 1 0 0 0 0 0 2
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Total # of neighbors = 350
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Ave neighs/atom = 2.1875
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Neighbor list builds = 5057
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Dangerous builds = 0
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