forked from lijiext/lammps
113 lines
5.8 KiB
Groff
113 lines
5.8 KiB
Groff
LAMMPS (18 Feb 2013)
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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 MPI 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 5000 dump.nemd id type x y z
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#dump 1 all image 1000 image.*.jpg type type adiam 1.2
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#dump_modify 1 pad 5
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thermo 1000
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run 50000
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Memory usage per processor = 2.0627 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 1.1132807 0.27905278 0 1.3853755 6.5147704 189.52855
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2000 1.0443617 0.2588631 0 1.2966975 5.8123077 189.52855
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3000 0.99740048 0.30663122 0 1.2977979 6.7893948 189.52855
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4000 1.0452154 0.2549558 0 1.2936386 5.9682721 189.52855
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5000 1.0446171 0.24804329 0 1.2861316 6.0510081 189.52855
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6000 0.99414736 0.27672942 0 1.2646634 6.1314117 189.52855
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7000 0.98222339 0.25264497 0 1.2287295 5.835047 189.52855
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8000 1.0949044 0.21576814 0 1.3038294 5.491461 189.52855
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9000 1.0926686 0.24221385 0 1.3280532 6.3130763 189.52855
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10000 1.076097 0.2855754 0 1.3549468 5.8734258 189.52855
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11000 0.99180114 0.32327904 0 1.3088814 6.7664177 189.52855
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12000 0.92157563 0.3649801 0 1.2807959 7.1346057 189.52855
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13000 1.0357975 0.24757954 0 1.2769033 5.1431799 189.52855
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14000 1.0007104 0.23333402 0 1.22779 5.7856096 189.52855
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15000 0.99137134 0.24780673 0 1.232982 6.1361025 189.52855
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16000 0.94735806 0.285215 0 1.2266521 6.5489235 189.52855
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17000 0.92947519 0.35111458 0 1.2747806 6.8906691 189.52855
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18000 0.93468492 0.30314528 0 1.2319884 6.7846869 189.52855
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19000 0.97664561 0.22133285 0 1.1918744 5.1668518 189.52855
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20000 0.92288444 0.24361535 0 1.1607318 5.8575076 189.52855
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21000 0.95982212 0.23711835 0 1.1909416 6.1133698 189.52855
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22000 0.94710657 0.30873344 0 1.2499206 6.7011709 189.52855
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23000 0.95315902 0.25917016 0 1.2063719 6.436954 189.52855
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24000 0.92248708 0.25883982 0 1.1755614 6.7367986 189.52855
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25000 0.90317019 0.26834925 0 1.1658746 5.8271823 189.52855
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26000 0.91432206 0.29952864 0 1.2081362 7.2639988 189.52855
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27000 1.0070883 0.25437551 0 1.2551695 5.9319042 189.52855
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28000 0.90757676 0.33894646 0 1.2408509 6.5341369 189.52855
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29000 0.93635654 0.27447038 0 1.2049747 5.7410459 189.52855
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30000 1.0260914 0.26547724 0 1.2851555 6.7175944 189.52855
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31000 1.0885528 0.22068838 0 1.3024377 5.9614548 189.52855
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32000 0.99983894 0.26432646 0 1.2579164 5.6537115 189.52855
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33000 0.98254278 0.25012552 0 1.2265274 6.00352 189.52855
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34000 1.0461448 0.239846 0 1.2794524 5.8594944 189.52855
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35000 1.0600085 0.32706153 0 1.3804449 7.1757696 189.52855
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36000 1.0293724 0.37370741 0 1.3966463 7.1818303 189.52855
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37000 0.99724062 0.35645069 0 1.3474586 7.3712517 189.52855
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38000 1.1355196 0.23285267 0 1.3612752 5.9101916 189.52855
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39000 1.0750755 0.31068535 0 1.3790417 6.7523098 189.52855
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40000 1.0269017 0.38361397 0 1.4040975 7.532356 189.52855
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41000 0.98265149 0.34340216 0 1.3199121 6.9652101 189.52855
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42000 0.95262128 0.36420847 0 1.3108759 7.5380723 189.52855
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43000 1.0124646 0.25137287 0 1.2575095 6.6275506 189.52855
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44000 0.95142407 0.29804153 0 1.2435192 5.9780096 189.52855
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45000 0.99724723 0.19281581 0 1.1838302 5.4332418 189.52855
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46000 0.90112949 0.29935892 0 1.1948564 7.0600659 189.52855
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47000 0.8786086 0.34312007 0 1.2162374 6.4678979 189.52855
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48000 1.0516991 0.17931414 0 1.2244401 5.5158284 189.52855
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49000 0.98386816 0.26044721 0 1.2381662 5.8913908 189.52855
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50000 1.0316312 0.19654107 0 1.2217246 5.2461518 189.52855
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Loop time of 1.12043 on 1 procs for 50000 steps with 160 atoms
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Pair time (%) = 0.199276 (17.7856)
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Neigh time (%) = 0.139233 (12.4267)
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Comm time (%) = 0.0540705 (4.82586)
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Outpt time (%) = 0.000417948 (0.0373023)
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Other time (%) = 0.727435 (64.9245)
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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: 66 ave 66 max 66 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 351 ave 351 max 351 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 351
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Ave neighs/atom = 2.19375
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Neighbor list builds = 5281
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Dangerous builds = 0
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