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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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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Time spent = 0.000332355 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) = 3.065 | 3.065 | 3.065 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 1.1326992 0.25863754 0 1.3842573 6.0588079 189.52855
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2000 0.99104643 0.37634349 0 1.3611959 7.8993387 189.52855
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3000 1.0749743 0.21908728 0 1.2873429 6.2659517 189.52855
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4000 1.0986742 0.27147022 0 1.3632777 5.8778262 189.52855
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5000 1.071838 0.23413372 0 1.2992728 5.9120887 189.52855
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6000 1.0013194 0.26923671 0 1.2642979 6.2802759 189.52855
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7000 0.94110685 0.3224557 0 1.2576806 6.1864166 189.52855
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8000 0.97391513 0.28793383 0 1.255762 6.5071893 189.52855
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9000 0.95346063 0.31050593 0 1.2580074 6.3321512 189.52855
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10000 0.96236447 0.26298203 0 1.2193317 6.4083918 189.52855
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11000 0.9511149 0.27571527 0 1.2208857 6.0949768 189.52855
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12000 1.0186935 0.18134918 0 1.1936758 5.1269128 189.52855
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13000 0.96350682 0.23171507 0 1.1892 5.7367267 189.52855
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14000 0.94740402 0.27357945 0 1.2150622 6.0156532 189.52855
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15000 0.87951545 0.27745111 0 1.1514696 6.297405 189.52855
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16000 0.93216196 0.27020559 0 1.1965415 6.6188833 189.52855
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17000 0.94109936 0.24756193 0 1.1827794 5.8993088 189.52855
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18000 0.97325239 0.27996398 0 1.2471335 6.1486561 189.52855
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19000 1.0494686 0.27132686 0 1.3142363 6.6757065 189.52855
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20000 1.0391862 0.25195457 0 1.2846459 6.143235 189.52855
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21000 0.96407137 0.27359166 0 1.2316376 5.9577116 189.52855
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22000 0.97954534 0.31920255 0 1.2926257 6.5320163 189.52855
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23000 0.97585473 0.24154424 0 1.2112999 6.0839179 189.52855
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24000 1.0522109 0.1646952 0 1.2103298 5.0388687 189.52855
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25000 0.93707172 0.25655806 0 1.1877731 5.819887 189.52855
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26000 0.89798775 0.26629627 0 1.1586716 6.0393558 189.52855
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27000 0.93259926 0.24542428 0 1.1721948 5.3560986 189.52855
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28000 0.8428223 0.20784302 0 1.0453977 4.956911 189.52855
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29000 0.81653505 0.21924932 0 1.030681 5.271501 189.52855
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30000 0.90157811 0.15070734 0 1.0466506 4.476142 189.52855
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31000 0.86580039 0.21115151 0 1.0715407 5.0056915 189.52855
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32000 0.89768096 0.28377249 0 1.1758429 5.8449711 189.52855
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33000 1.0504011 0.29009694 0 1.333933 6.1319155 189.52855
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34000 1.2009765 0.19137934 0 1.3848498 4.9643885 189.52855
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35000 1.208705 0.27071222 0 1.4718628 6.2162389 189.52855
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36000 1.2211309 0.28389521 0 1.497394 6.5090715 189.52855
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37000 1.1384381 0.42795547 0 1.5592783 8.5129272 189.52855
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38000 1.2198334 0.34335732 0 1.5555668 7.2940883 189.52855
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39000 1.1562045 0.35783089 0 1.5068091 7.340999 189.52855
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40000 1.2145924 0.28410558 0 1.4911068 6.234986 189.52855
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41000 1.1240878 0.34663237 0 1.4636946 7.1720193 189.52855
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42000 1.2491422 0.26815889 0 1.509494 6.1390803 189.52855
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43000 1.1387564 0.33755832 0 1.4691975 7.0577597 189.52855
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44000 1.0031598 0.4081807 0 1.4050708 8.2732113 189.52855
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45000 1.0166213 0.29131017 0 1.3015776 6.1907807 189.52855
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46000 0.96251302 0.31483519 0 1.2713325 6.6987235 189.52855
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47000 0.89809294 0.30909884 0 1.2015787 6.3997583 189.52855
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48000 0.86736217 0.31917648 0 1.1811176 7.1584774 189.52855
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49000 0.91979053 0.21099403 0 1.1250359 5.4968259 189.52855
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50000 0.87079959 0.24059333 0 1.1059504 5.6039305 189.52855
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Loop time of 1.54353 on 1 procs for 50000 steps with 160 atoms
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Performance: 13993916.675 tau/day, 32393.326 timesteps/s
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99.7% CPU use with 1 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 | 0.20172 | 0.20172 | 0.20172 | 0.0 | 13.07
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Neigh | 0.16634 | 0.16634 | 0.16634 | 0.0 | 10.78
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Comm | 0.068928 | 0.068928 | 0.068928 | 0.0 | 4.47
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Output | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.04
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Modify | 1.0123 | 1.0123 | 1.0123 | 0.0 | 65.59
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Other | | 0.09361 | | | 6.06
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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: 73 ave 73 max 73 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 353 ave 353 max 353 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 353
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Ave neighs/atom = 2.20625
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Neighbor list builds = 5273
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Dangerous builds = 0
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Total wall time: 0:00:01
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