forked from lijiext/lammps
138 lines
6.9 KiB
Groff
138 lines
6.9 KiB
Groff
LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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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 2
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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 MPI processor grid
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create_atoms 1 box
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Created 160 atoms
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Time spent = 0.000308275 secs
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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 2 all image 1000 image.*.jpg type type adiam 1.2
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#dump_modify 2 pad 5
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#dump 3 all movie 1000 movie.mpg type type adiam 1.2
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#dump_modify 3 pad 5
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thermo 1000
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run 50000
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 1.3
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ghost atom cutoff = 1.3
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binsize = 0.65, bins = 24 19 3
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/newton/tri
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stencil: half/bin/2d/newton/tri
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 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 1.1682693 0.24486562 0 1.4058332 5.8092954 189.52855
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2000 1.0928734 0.27609364 0 1.3621366 6.2237017 189.52855
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3000 1.09088 0.24816112 0 1.3322231 5.7001547 189.52855
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4000 1.0110684 0.29868377 0 1.303433 7.3312319 189.52855
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5000 0.91033678 0.28330698 0 1.1879542 6.1840352 189.52855
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6000 0.93416074 0.22661127 0 1.1549335 5.3619735 189.52855
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7000 0.93305734 0.19203739 0 1.1192631 5.2497547 189.52855
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8000 0.88944438 0.19421381 0 1.0780992 4.9733446 189.52855
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9000 0.86949257 0.21207681 0 1.0761351 5.4687076 189.52855
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10000 0.80088203 0.24071142 0 1.0365879 5.334545 189.52855
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11000 0.88899727 0.19972767 0 1.0831687 4.8832207 189.52855
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12000 0.93045817 0.17883252 0 1.1034753 4.9081709 189.52855
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13000 0.9724196 0.19089684 0 1.1572388 5.3460903 189.52855
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14000 0.93902186 0.25513773 0 1.1882907 6.3338337 189.52855
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15000 0.91879903 0.31605547 0 1.229112 6.2085671 189.52855
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16000 0.9860058 0.26863362 0 1.2484769 6.514688 189.52855
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17000 1.0354756 0.23445357 0 1.2634574 6.1519296 189.52855
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18000 1.0244774 0.27511827 0 1.2931927 6.2230002 189.52855
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19000 1.1581216 0.21558936 0 1.3664727 5.5458237 189.52855
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20000 1.0552168 0.29344488 0 1.3420666 6.4880315 189.52855
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21000 0.97925435 0.31583414 0 1.2889681 6.7584093 189.52855
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22000 1.0112494 0.26246834 0 1.2673974 5.4112008 189.52855
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23000 1.0463332 0.26049752 0 1.3002911 6.1359606 189.52855
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24000 1.1130319 0.19848564 0 1.3045611 5.7088487 189.52855
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25000 1.0355662 0.28048951 0 1.3095834 6.4596476 189.52855
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26000 1.0823932 0.21784218 0 1.2934704 5.106334 189.52855
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27000 0.99719525 0.32679678 0 1.3177596 6.7399277 189.52855
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28000 1.0665868 0.25002709 0 1.3099477 6.2732557 189.52855
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29000 1.0312798 0.30650087 0 1.3313351 7.0581024 189.52855
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30000 1.0388277 0.29812912 0 1.3304641 6.2533028 189.52855
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31000 1.0461658 0.21344416 0 1.2530714 5.3631154 189.52855
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32000 1.0233681 0.27545017 0 1.2924222 5.9612896 189.52855
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33000 1.1353086 0.20278244 0 1.3309953 5.7619128 189.52855
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34000 1.0374791 0.29661216 0 1.327607 6.5124409 189.52855
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35000 1.0752783 0.21684443 0 1.2854022 5.4759171 189.52855
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36000 1.0383445 0.27068641 0 1.3025412 6.8367218 189.52855
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37000 0.97341144 0.24034988 0 1.2076775 6.1335996 189.52855
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38000 0.9285918 0.2737544 0 1.1965425 5.8750327 189.52855
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39000 0.84869423 0.30079207 0 1.144182 6.8909326 189.52855
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40000 0.88237131 0.26049171 0 1.1373482 6.3932981 189.52855
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41000 0.90368591 0.21064132 0 1.1086792 5.5627232 189.52855
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42000 0.93436749 0.20367569 0 1.1322034 5.1420052 189.52855
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43000 0.91378588 0.26155533 0 1.16963 6.366756 189.52855
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44000 0.91673608 0.25967314 0 1.1706796 6.0846334 189.52855
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45000 1.0233334 0.25463562 0 1.2715732 6.0924255 189.52855
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46000 0.96184729 0.35422095 0 1.3100567 7.0249175 189.52855
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47000 1.134079 0.26196034 0 1.3889514 6.3476756 189.52855
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48000 1.0552136 0.303812 0 1.3524305 6.6968927 189.52855
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49000 1.1282184 0.2100955 0 1.3312626 5.8658659 189.52855
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50000 1.0493816 0.31540438 0 1.3582274 6.6348173 189.52855
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Loop time of 1.09903 on 4 procs for 50000 steps with 160 atoms
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Performance: 19653623.953 tau/day, 45494.500 timesteps/s
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94.4% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.057854 | 0.05974 | 0.062726 | 0.7 | 5.44
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Neigh | 0.047791 | 0.049863 | 0.054819 | 1.3 | 4.54
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Comm | 0.3581 | 0.38553 | 0.39784 | 2.6 | 35.08
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Output | 0.001116 | 0.0014414 | 0.0023859 | 1.4 | 0.13
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Modify | 0.41102 | 0.42642 | 0.4493 | 2.3 | 38.80
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Other | | 0.176 | | | 16.02
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Nlocal: 40 ave 42 max 39 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Nghost: 36.5 ave 37 max 36 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 87.5 ave 94 max 81 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Total # of neighbors = 350
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Ave neighs/atom = 2.1875
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Neighbor list builds = 5276
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Dangerous builds = 0
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Total wall time: 0:00:01
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