232 lines
10 KiB
Plaintext
232 lines
10 KiB
Plaintext
LAMMPS (10 Sep 2013)
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# sample LAMMPS input script for viscosity of 2d LJ liquid
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# Muller-Plathe via fix viscosity
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# settings
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variable x equal 20
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variable y equal 20
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variable rho equal 0.6
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variable t equal 1.0
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variable rc equal 2.5
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# problem setup
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units lj
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dimension 2
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atom_style atomic
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neigh_modify delay 0 every 1
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lattice sq2 ${rho}
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lattice sq2 0.5999999999999999778
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Lattice spacing in x,y,z = 1.82574 1.82574 1.82574
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region simbox block 0 $x 0 $y -0.1 0.1
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region simbox block 0 20 0 $y -0.1 0.1
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region simbox block 0 20 0 20 -0.1 0.1
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create_box 1 simbox
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Created orthogonal box = (0 0 -0.182574) to (36.5148 36.5148 0.182574)
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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 800 atoms
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pair_style lj/cut ${rc}
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pair_style lj/cut 2.5
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pair_coeff * * 1 1
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mass * 1.0
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velocity all create $t 97287
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velocity all create 1 97287
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fix 1 all nve
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fix 2 all langevin $t $t 0.1 498094
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fix 2 all langevin 1 $t 0.1 498094
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fix 2 all langevin 1 1 0.1 498094
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fix 3 all enforce2d
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# equilibration run
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thermo 1000
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run 5000
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Memory usage per processor = 2.07097 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1 -1.56492 0 -0.56617 -1.535262
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1000 0.95906897 -1.571142 0 -0.61327189 0.82593948
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2000 1.0164992 -1.6006146 0 -0.58538603 0.88642098
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3000 1.0429232 -1.5801639 0 -0.53854441 1.157286
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4000 1.0955206 -1.6156387 0 -0.52148756 0.94410568
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5000 0.94117594 -1.6155055 0 -0.67550602 0.79354125
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Loop time of 0.942546 on 1 procs for 5000 steps with 800 atoms
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Pair time (%) = 0.528146 (56.0339)
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Neigh time (%) = 0.111906 (11.8728)
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Comm time (%) = 0.0176415 (1.87169)
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Outpt time (%) = 5.19753e-05 (0.00551435)
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Other time (%) = 0.284801 (30.2161)
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Nlocal: 800 ave 800 max 800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 256 ave 256 max 256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 5583 ave 5583 max 5583 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 5583
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Ave neighs/atom = 6.97875
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Neighbor list builds = 551
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Dangerous builds = 0
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unfix 2
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# turn on Muller-Plathe driving force and equilibrate some more
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velocity all scale $t
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velocity all scale 1
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fix 4 all viscosity 100 x y 20
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fix 5 all ave/spatial 20 50 1000 y center 0.05 vx units reduced file profile.mp.2d
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# equilibration run
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variable dVx equal f_5[11][3]-f_5[1][3]
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variable dVx2 equal f_5[11][3]-f_5[1][3]
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thermo 1000
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thermo_style custom step temp epair etotal press f_4 v_dVx
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run 20000
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WARNING: Fix viscosity comes before fix ave/spatial (../fix_viscosity.cpp:129)
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Memory usage per processor = 2.07189 Mbytes
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Step Temp E_pair TotEng Press 4 dVx
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5000 1 -1.6155055 -0.61675549 0.82879157 0 0
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6000 0.98975585 -1.6044976 -0.61597892 0.88929475 -39.757283 0.48550248
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7000 1.0171117 -1.6325992 -0.61675882 0.77321875 -75.466189 0.86487832
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8000 0.9983443 -1.6139399 -0.61684356 0.99800071 -108.9786 0.89305681
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9000 1.0021377 -1.617938 -0.61705295 0.96356104 -140.71079 1.0025994
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10000 0.98041956 -1.5963475 -0.61715341 0.91025147 -166.90846 1.092139
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11000 0.99600832 -1.6118627 -0.61709934 0.92678088 -196.07977 1.2437892
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12000 1.0032773 -1.6185577 -0.61653447 0.83123611 -224.27343 1.3174873
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13000 0.99446644 -1.6102636 -0.61704022 1.0408681 -249.65561 1.5231707
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14000 0.99703794 -1.6124962 -0.6167046 0.88919618 -274.47539 1.4862409
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15000 0.99889843 -1.6143324 -0.61668259 1.0041418 -301.54284 1.3956914
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16000 1.0234202 -1.639108 -0.61696709 0.76317815 -330.0367 1.1891187
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17000 0.98929215 -1.6045613 -0.61650577 1.0634542 -357.1234 1.4953356
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18000 1.0287489 -1.6442118 -0.61674884 0.77339567 -380.94903 1.4938196
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19000 1.0100899 -1.6257365 -0.6169092 0.87836452 -405.45675 1.6416654
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20000 1.026862 -1.641991 -0.61641257 0.70998705 -432.85955 1.4197865
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21000 1.0191092 -1.6350774 -0.61724212 0.95544428 -457.90745 1.3511335
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22000 1.0494154 -1.6646933 -0.61658976 0.71132454 -483.85578 1.4183906
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23000 0.99407102 -1.6095995 -0.61677106 0.87254846 -513.39632 1.327897
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24000 1.0074971 -1.6233079 -0.61707018 0.87490828 -537.79433 1.5527118
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25000 0.98809909 -1.6039328 -0.61706881 1.0343859 -564.04288 1.4440512
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Loop time of 3.06212 on 1 procs for 20000 steps with 800 atoms
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Pair time (%) = 2.12557 (69.4151)
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Neigh time (%) = 0.477372 (15.5896)
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Comm time (%) = 0.0730796 (2.38657)
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Outpt time (%) = 0.000255585 (0.00834665)
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Other time (%) = 0.385842 (12.6005)
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Nlocal: 800 ave 800 max 800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 274 ave 274 max 274 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 5645 ave 5645 max 5645 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 5645
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Ave neighs/atom = 7.05625
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Neighbor list builds = 2341
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Dangerous builds = 0
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# data gathering run
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# reset fix viscosity to zero flux accumulation
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unfix 4
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fix 4 all viscosity 100 x y 20
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variable visc equal -(f_4/(2*(step*0.005-125)*lx+1.0e-10))/(v_dVx/(ly/2))
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fix vave all ave/time 1000 1 1000 v_visc ave running start 26000
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thermo_style custom step temp f_4 v_dVx v_visc f_vave
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# only need to run for 5000 steps to make a good 100-frame movie
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#dump 1 all custom 50 dump.mp.2d id type x y z vx
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#dump 1 all image 50 image.*.jpg vx type zoom 1.6 adiam 1.2
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#dump_modify 1 pad 5 amap -0.7 0.7 ca 0.0 2 min blue max red
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run 50000
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Memory usage per processor = 2.11004 Mbytes
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Step Temp 4 dVx visc vave
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25000 0.98809909 0 1.4440512 -0 0
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26000 0.99537148 -23.157779 1.412973 0.81946998 0.40973499
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27000 0.98172329 -50.105785 1.3197774 0.94913323 0.5895344
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28000 0.98101288 -76.343112 1.4298305 0.88988535 0.66462214
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29000 0.99394022 -104.74751 1.4403693 0.90903347 0.71350441
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30000 1.0325928 -133.8316 1.300817 1.0288272 0.76605821
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31000 0.99207021 -162.86199 1.3745462 0.98736818 0.79767392
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32000 0.99574775 -195.02329 1.3486107 1.0329323 0.82708121
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33000 1.006688 -224.4372 1.0930045 1.2833731 0.87778031
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34000 1.0133299 -249.93292 1.3174802 1.0539181 0.89539409
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35000 0.98760774 -276.64509 1.280583 1.0801529 0.91219034
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36000 1.007095 -305.71096 1.2589337 1.1037875 0.92815677
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37000 0.99906577 -336.66963 1.3461986 1.042038 0.93691686
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38000 1.0084072 -363.13013 1.3332354 1.0475677 0.9448205
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39000 1.0121876 -388.77058 1.3093732 1.0604054 0.95252616
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40000 1.0137703 -413.8783 1.2429016 1.1099788 0.96236694
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41000 1.0269059 -441.65914 1.2109583 1.1397459 0.972801
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42000 1.0299181 -469.53275 1.3887845 0.9943794 0.9739998
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43000 1.0114277 -496.95032 1.3872952 0.99504239 0.97510731
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44000 1.0113759 -521.99588 1.4825577 0.92655643 0.97267976
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45000 1.0141433 -548.17271 1.33367 1.0275643 0.97529331
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46000 0.99162488 -575.96021 1.4774694 0.92816393 0.97315107
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47000 1.0220618 -603.83376 1.6136313 0.85047274 0.96781723
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48000 1.0111765 -631.33375 1.4789481 0.92800056 0.9661582
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49000 0.97881848 -659.55746 1.3598401 1.0104703 0.96793068
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50000 1.0216782 -685.35361 1.5371155 0.89173987 0.96500027
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51000 1.028535 -710.54876 1.4698073 0.92967286 0.96369184
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52000 1.0143597 -739.56707 1.2783137 1.071387 0.9675381
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53000 1.0108168 -764.66386 1.2950405 1.0543849 0.97053282
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54000 1.0114331 -790.87474 1.4104105 0.96679451 0.97040821
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55000 1.0164027 -817.72537 1.3204046 1.0321652 0.97240037
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56000 0.99176035 -844.83648 1.4039286 0.97059029 0.9723438
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57000 1.0004064 -870.94837 1.3816966 0.98491729 0.97272482
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58000 1.0117453 -900.0605 1.2180766 1.1195749 0.97704394
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59000 0.99226606 -923.07079 1.3557206 1.0012808 0.97773642
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60000 1.0031829 -952.55552 1.3167627 1.0334387 0.9792837
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61000 1.0223094 -981.61993 1.2497411 1.0909148 0.98230076
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62000 1.0242885 -1012.8531 1.4041882 0.97474139 0.98210183
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63000 0.99566343 -1041.4676 1.5385296 0.89068945 0.97975792
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64000 0.9974131 -1067.1595 1.4640016 0.93452986 0.97862722
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65000 1.0126848 -1095.0891 1.3566924 1.0089696 0.97936728
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66000 1.0008861 -1120.8615 1.2463389 1.0967356 0.98216176
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67000 1.0029467 -1146.778 1.1837667 1.1532778 0.98614121
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68000 1.0000345 -1173.301 1.352134 1.0090002 0.98666073
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69000 1.0173152 -1205.3517 1.2771692 1.0724639 0.98856746
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70000 0.98187515 -1231.6872 1.3578153 1.0078995 0.98898773
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71000 1.0102662 -1257.5675 1.4279627 0.95725278 0.98831251
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72000 1.0069313 -1286.4021 1.2909422 1.0600884 0.98980784
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73000 0.98551805 -1315.8466 1.2710878 1.0783468 0.99161476
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74000 1.0249532 -1342.624 1.193001 1.1483851 0.99475017
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75000 0.9987759 -1370.2176 1.2461839 1.0995308 0.99680469
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Loop time of 7.65917 on 1 procs for 50000 steps with 800 atoms
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Pair time (%) = 5.31327 (69.3714)
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Neigh time (%) = 1.19582 (15.6129)
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Comm time (%) = 0.183408 (2.39462)
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Outpt time (%) = 0.000780344 (0.0101884)
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Other time (%) = 0.965895 (12.611)
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Nlocal: 800 ave 800 max 800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 261 ave 261 max 261 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 5581 ave 5581 max 5581 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 5581
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Ave neighs/atom = 6.97625
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Neighbor list builds = 5860
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Dangerous builds = 0
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