forked from lijiext/lammps
130 lines
6.1 KiB
Groff
130 lines
6.1 KiB
Groff
LAMMPS (22 Aug 2018)
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# 2d NEMD simulation - no client/server mode
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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 = 0.000396967 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 check yes
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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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thermo_style custom step temp epair etotal press xy
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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 TotEng Press Xy
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0 1.44 0 1.431 1.2080502 0
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1000 1.1326992 0.25863754 1.3842573 6.0588079 0.61567613
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2000 1.0158438 0.33502643 1.3445212 7.2638652 1.2313523
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3000 1.0968167 0.3149227 1.4048843 7.0653223 1.8470284
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4000 1.0070993 0.40611915 1.4069241 7.7283521 2.4627045
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5000 1.1153133 0.2674828 1.3758254 6.2949171 3.0783806
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6000 1.0170665 0.25843673 1.2691466 6.049412 3.6940568
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7000 1.0224605 0.20974914 1.2258193 5.5104976 4.3097329
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8000 0.96149374 0.24035439 1.1958388 5.4179146 4.925409
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9000 0.87759014 0.2590493 1.1311545 5.8711239 5.5410852
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10000 0.83791968 0.23477897 1.0674617 5.666904 6.1567613
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11000 0.87702487 0.22958877 1.1011322 5.9068062 6.7724374
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12000 0.81507294 0.26375817 1.0737369 5.9166925 7.3881135
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13000 0.85655284 0.24676491 1.0979643 5.6918734 -7.3881135
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14000 0.84369293 0.27818471 1.1166046 6.4146184 -6.7724374
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15000 0.90052173 0.19836095 1.0932544 5.2690913 -6.1567613
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16000 0.83836874 0.26921637 1.1023453 5.9579526 -5.5410852
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17000 0.90492897 0.21933098 1.1186041 5.6042194 -4.925409
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18000 0.90113412 0.24880908 1.1443111 6.0634846 -4.3097329
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19000 1.0160445 0.17252962 1.1822239 5.3149334 -3.6940568
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20000 0.96217234 0.2414377 1.1975965 5.476653 -3.0783806
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21000 0.98229664 0.27569118 1.2518485 5.9340174 -2.4627045
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22000 1.0551763 0.26997615 1.3185576 6.2094112 -1.8470284
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23000 1.051999 0.34076639 1.3861904 7.082385 -1.2313523
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24000 1.1350071 0.23701844 1.3649317 6.1829742 -0.61567613
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25000 1.0946409 0.33366032 1.4214597 7.1907559 0
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26000 1.1511799 0.24626808 1.3902531 5.8469984 0.61567613
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27000 1.1009203 0.25653085 1.3505704 6.1504287 1.2313523
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28000 1.0521302 0.2876798 1.3332342 5.9906187 1.8470284
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29000 1.0518465 0.21853 1.2638025 5.6577549 2.4627045
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30000 0.97264625 0.28758145 1.2541487 6.5769804 3.0783806
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31000 1.0133579 0.31575837 1.3227828 6.6650893 3.6940568
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32000 1.0714324 0.28757036 1.3523063 6.2682059 4.3097329
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33000 1.0739451 0.28062459 1.3478575 6.6862746 4.925409
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34000 1.0056867 0.38289586 1.382297 7.1120131 5.5410852
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35000 1.0911349 0.26370939 1.3480247 6.1476048 6.1567613
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36000 1.0618618 0.28269593 1.3379211 6.9414608 6.7724374
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37000 1.0704991 0.29974994 1.3635585 7.0834346 7.3881135
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38000 1.1087507 0.2682201 1.3700411 5.8506019 -7.3881135
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39000 1.1303733 0.22362416 1.3469326 5.2500269 -6.7724374
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40000 1.0174248 0.28956571 1.3006316 6.4491571 -6.1567613
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41000 0.95981887 0.29162143 1.2454414 6.4658646 -5.5410852
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42000 0.88302144 0.30432252 1.1818251 6.7401923 -4.925409
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43000 0.93164419 0.25110308 1.1769245 5.9067383 -4.3097329
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44000 0.98352598 0.23322873 1.2106077 5.5606585 -3.6940568
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45000 1.0247245 0.26503082 1.2833508 6.533394 -3.0783806
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46000 0.93004532 0.32277782 1.2470104 6.4689179 -2.4627045
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47000 1.0653176 0.29185413 1.3505135 6.9534569 -1.8470284
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48000 1.0401524 0.3420245 1.3756759 6.8016042 -1.2313523
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49000 1.0023407 0.31833091 1.314407 6.7385662 -0.61567613
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50000 1.0566272 0.28657142 1.3365947 6.261203 0
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Loop time of 0.92653 on 1 procs for 50000 steps with 160 atoms
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Performance: 23312793.646 tau/day, 53964.800 timesteps/s
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100.0% CPU use with 1 MPI tasks x no 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 | 0.15063 | 0.15063 | 0.15063 | 0.0 | 16.26
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Neigh | 0.11869 | 0.11869 | 0.11869 | 0.0 | 12.81
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Comm | 0.035839 | 0.035839 | 0.035839 | 0.0 | 3.87
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Output | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.07
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Modify | 0.57422 | 0.57422 | 0.57422 | 0.0 | 61.98
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Other | | 0.0465 | | | 5.02
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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: 71 ave 71 max 71 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 362 ave 362 max 362 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 362
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Ave neighs/atom = 2.2625
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Neighbor list builds = 5256
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Dangerous builds = 0
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Total wall time: 0:00:00
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