226 lines
9.8 KiB
Plaintext
226 lines
9.8 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 0.944804 on 1 procs for 5000 steps with 800 atoms
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Pair time (%) = 0.529388 (56.0316)
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Neigh time (%) = 0.111678 (11.8202)
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Comm time (%) = 0.0178316 (1.88733)
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Outpt time (%) = 5.48363e-05 (0.00580398)
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Other time (%) = 0.285851 (30.2551)
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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[10][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 0.42593886
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7000 1.0171117 -1.6325992 -0.61675882 0.77321875 -75.466189 0.65862967
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8000 0.9983443 -1.6139399 -0.61684356 0.99800071 -108.9786 0.70669193
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9000 1.0021377 -1.617938 -0.61705295 0.96356104 -140.71079 0.70647412
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10000 0.98041956 -1.5963475 -0.61715341 0.91025147 -166.90846 0.97780186
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11000 0.99600832 -1.6118627 -0.61709934 0.92678088 -196.07977 1.0297476
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12000 1.0032773 -1.6185577 -0.61653447 0.83123611 -224.27343 1.2014002
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13000 0.99446644 -1.6102636 -0.61704022 1.0408681 -249.65561 1.4461765
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14000 0.99703794 -1.6124962 -0.6167046 0.88919618 -274.47539 1.4692527
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15000 0.99889843 -1.6143324 -0.61668259 1.0041418 -301.54284 1.1538268
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16000 1.0234202 -1.639108 -0.61696709 0.76317815 -330.0367 1.1365768
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17000 0.98929215 -1.6045613 -0.61650577 1.0634542 -357.1234 1.2404845
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18000 1.0287489 -1.6442118 -0.61674884 0.77339567 -380.94903 1.3784319
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19000 1.0100899 -1.6257365 -0.6169092 0.87836452 -405.45675 1.4104175
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20000 1.026862 -1.641991 -0.61641257 0.70998705 -432.85955 1.2180696
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21000 1.0191092 -1.6350774 -0.61724212 0.95544428 -457.90745 1.2240015
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22000 1.0494154 -1.6646933 -0.61658976 0.71132454 -483.85578 1.1606127
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23000 0.99407102 -1.6095995 -0.61677106 0.87254846 -513.39632 1.2518235
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24000 1.0074971 -1.6233079 -0.61707018 0.87490828 -537.79433 1.4449174
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25000 0.98809909 -1.6039328 -0.61706881 1.0343859 -564.04288 1.4316162
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Loop time of 3.07336 on 1 procs for 20000 steps with 800 atoms
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Pair time (%) = 2.13088 (69.3338)
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Neigh time (%) = 0.477607 (15.5402)
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Comm time (%) = 0.0734417 (2.38962)
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Outpt time (%) = 0.000259161 (0.00843249)
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Other time (%) = 0.391175 (12.7279)
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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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#dump 1 all custom 100 dump.mp.2d id type x y z vx
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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 1.4316162 -0 0
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26000 0.99537148 -23.157779 1.2733222 0.90934485 0.45467242
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27000 0.98172329 -50.105785 1.1200918 1.1183411 0.6758953
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28000 0.98101288 -76.343112 1.2514133 1.0167586 0.76111113
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29000 0.99394022 -104.74751 1.2910989 1.0141314 0.81171518
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30000 1.0325928 -133.8316 1.1423095 1.1715879 0.87169397
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31000 0.99207021 -162.86199 1.1537115 1.1763628 0.91521808
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32000 0.99574775 -195.02329 1.0309914 1.3511496 0.96970952
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33000 1.006688 -224.4372 1.1635661 1.205546 0.99591357
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34000 1.0133299 -249.93292 1.3493303 1.029041 0.99922631
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35000 0.98760774 -276.64509 1.1427464 1.2104395 1.0184275
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36000 1.007095 -305.71096 1.1144655 1.2468715 1.0374645
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37000 0.99906577 -336.66963 1.2337889 1.1369774 1.0451194
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38000 1.0084072 -363.13013 1.3542332 1.0313249 1.044134
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39000 1.0121876 -388.77058 1.2526117 1.1084571 1.0484222
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40000 1.0137703 -413.8783 1.1818774 1.1672905 1.0558515
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41000 1.0269059 -441.65914 0.92138637 1.4979436 1.0818569
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42000 1.0299181 -469.53275 1.3483691 1.0241844 1.0786529
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43000 1.0114277 -496.95032 1.2993557 1.0623862 1.0777968
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44000 1.0113759 -521.99588 1.3795162 0.99576461 1.0736951
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45000 1.0141433 -548.17271 1.3207574 1.0376105 1.0719768
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46000 0.99162488 -575.96021 1.3977095 0.98112936 1.0678474
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47000 1.0220618 -603.83376 1.5462099 0.88755703 1.0600087
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48000 1.0111765 -631.33375 1.341417 1.0231454 1.0584727
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49000 0.97881848 -659.55746 1.3111744 1.0479751 1.0580528
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50000 1.0216782 -685.35361 1.3794426 0.99366747 1.0555765
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51000 1.028535 -710.54876 1.2310643 1.1099663 1.0575909
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52000 1.0143597 -739.56707 1.2837456 1.0668536 1.0579217
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53000 1.0108168 -764.66386 1.3060981 1.0454583 1.0574919
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54000 1.0114331 -790.87474 1.240819 1.0989332 1.0588733
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55000 1.0164027 -817.72537 1.2392495 1.0997589 1.0601922
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56000 0.99176035 -844.83648 1.2950359 1.0522021 1.0599425
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57000 1.0004064 -870.94837 1.3578173 1.0022385 1.0581939
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58000 1.0117453 -900.0605 1.1632948 1.1722979 1.0615499
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59000 0.99226606 -923.07079 1.2653911 1.0727569 1.0618701
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60000 1.0031829 -952.55552 1.2676453 1.0734814 1.0621926
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61000 1.0223094 -981.61993 1.286994 1.0593375 1.0621155
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62000 1.0242885 -1012.8531 1.3191083 1.0376103 1.0614706
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63000 0.99566343 -1041.4676 1.4601043 0.93853027 1.0583183
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64000 0.9974131 -1067.1595 1.4441391 0.94738323 1.0555449
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65000 1.0126848 -1095.0891 1.2932156 1.0584944 1.0556168
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66000 1.0008861 -1120.8615 1.0981903 1.2446879 1.0601185
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67000 1.0029467 -1146.778 1.0225731 1.3350752 1.0665129
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68000 1.0000345 -1173.301 1.0810257 1.2620454 1.0709568
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69000 1.0173152 -1205.3517 1.2663892 1.0815931 1.0711932
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70000 0.98187515 -1231.6872 1.1488964 1.1911791 1.0738015
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71000 1.0102662 -1257.5675 1.365684 1.0009059 1.0722506
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72000 1.0069313 -1286.4021 1.134593 1.2061707 1.0750406
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73000 0.98551805 -1315.8466 0.9631242 1.4231534 1.0821449
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74000 1.0249532 -1342.624 1.1303208 1.212067 1.0847434
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75000 0.9987759 -1370.2176 1.1940813 1.1475077 1.085974
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Loop time of 7.68848 on 1 procs for 50000 steps with 800 atoms
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Pair time (%) = 5.3275 (69.2921)
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Neigh time (%) = 1.19674 (15.5654)
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Comm time (%) = 0.184742 (2.40284)
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Outpt time (%) = 0.000782728 (0.0101805)
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Other time (%) = 0.978711 (12.7296)
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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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