forked from lijiext/lammps
178 lines
9.6 KiB
Plaintext
178 lines
9.6 KiB
Plaintext
LAMMPS (7 Dec 2015)
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# Input File for DPD fluid under isoenergetic conditions using the VV-SSA integration scheme
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boundary p p p
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units metal # ev, ps
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atom_style dpd
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read_data data.dpde
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orthogonal box = (-5.36874 -4.6558 -6.56118) to (61.4618 53.2342 46.2472)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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1000 atoms
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reading velocities ...
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1000 velocities
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comm_modify mode single vel yes
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mass 1 100.0
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pair_style dpd/fdt/energy 10.0 245455
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pair_coeff 1 1 0.075 0.022 3.2E-5 10.00
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neighbor 2.0 bin
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neigh_modify every 1 delay 0 check no once no
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timestep 0.001
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compute dpdU all dpd
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variable totEnergy equal pe+ke+c_dpdU[1]+c_dpdU[2]
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thermo 1
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thermo_style custom step temp pe ke v_totEnergy
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thermo_modify format float %15.10f
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fix 1 all shardlow
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fix 2 all nve
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fix 3 all eos/cv 0.0005
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run 100
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 0 steps, check no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 12
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ghost atom cutoff = 12
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binsize = 6 -> bins = 12 10 9
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Memory usage per processor = 3.33107 Mbytes
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Step Temp PotEng KinEng totEnerg
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0 128.6667660382 263.2538386154 16.6148533499 429.8686919654
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1 128.9849917287 263.2538898270 16.6559461149 429.8686919651
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2 128.8333822604 263.2539770413 16.6363686501 429.8686919650
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3 128.7339619634 263.2541060527 16.6235304192 429.8686919618
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4 129.0775205811 263.2542863822 16.6678944475 429.8686919618
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5 129.4306564211 263.2545145142 16.7134951910 429.8686919618
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6 129.4114326993 263.2547749062 16.7110128148 429.8686919619
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7 129.3005442814 263.2550718076 16.6966936953 429.8686919620
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8 129.3692785510 263.2554082313 16.7055694123 429.8686919600
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9 129.2906385442 263.2557915576 16.6954145587 429.8686919569
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10 129.4374487159 263.2562107913 16.7143722861 429.8686919571
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11 129.8074096259 263.2566619501 16.7621456657 429.8686919573
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12 129.5775408090 263.2571482272 16.7324625020 429.8686919571
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13 129.6608210294 263.2576775975 16.7432165506 429.8686919575
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14 129.9636716679 263.2582382637 16.7823239215 429.8686919579
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15 130.1728562587 263.2588485908 16.8093361128 429.8686919584
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16 130.5554484013 263.2595015423 16.8587405747 429.8686919589
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17 130.8086711200 263.2602039738 16.8914394484 429.8686919594
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18 130.7251703173 263.2609448717 16.8806569159 429.8686919601
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19 130.7169772442 263.2617260879 16.8795989371 429.8686919607
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20 130.6678547102 263.2625406124 16.8732557008 429.8686919615
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21 130.7063354871 263.2634065120 16.8782247576 429.8686919588
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22 130.5656594568 263.2643148354 16.8600591373 429.8686919597
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23 130.4578862982 263.2652597956 16.8461422940 429.8686919607
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24 130.3475082175 263.2662581744 16.8318890748 429.8686919720
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25 130.7309020340 263.2672818391 16.8813970575 429.8686919730
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26 130.8226651255 263.2683535129 16.8932465067 429.8686919741
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27 131.1559504490 263.2694539874 16.9362839355 429.8686919752
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28 130.9173143835 263.2705908027 16.9054686492 429.8686919764
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29 130.9736783387 263.2717607897 16.9127469766 429.8686919776
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30 131.3024002674 263.2729679272 16.9551951301 429.8686919788
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31 131.2942351319 263.2742186164 16.9541407589 429.8686919802
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32 131.4023576009 263.2755099256 16.9681027090 429.8686919815
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33 131.4547155464 263.2768444460 16.9748637369 429.8686919829
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34 131.4303370498 263.2782187473 16.9717157200 429.8686919837
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35 131.4710774046 263.2796421696 16.9769765581 429.8686919852
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36 131.5737878242 263.2811319228 16.9902396455 429.8686919868
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37 131.6110752812 263.2826589472 16.9950546078 429.8686919885
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38 131.9042344129 263.2842199274 17.0329105059 429.8686919902
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39 132.0669342798 263.2858245296 17.0539200836 429.8686919920
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40 132.4647311942 263.2874680226 17.1052879512 429.8686919938
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41 132.3304988286 263.2891548913 17.0879544070 429.8686919958
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42 132.4601608613 263.2908808074 17.1046977801 429.8686919977
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43 132.5911192667 263.2926367821 17.1216085548 429.8686919997
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44 132.9502496489 263.2944188749 17.1679833789 429.8686920018
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45 133.2314174010 263.2962418787 17.2042908195 429.8686920038
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46 133.5618716315 263.2981040572 17.2469626667 429.8686920092
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47 133.3648452565 263.2999977400 17.2215204765 429.8686920114
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48 133.7620566404 263.3019424135 17.2728127340 429.8686920135
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49 133.5761903415 263.3039226506 17.2488116544 429.8686920157
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50 134.0398067266 263.3059522378 17.3086788484 429.8686920179
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51 134.3127295532 263.3080327254 17.3439216145 429.8686920202
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52 134.5095010718 263.3101516100 17.3693308948 429.8686920226
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53 134.4106524937 263.3123104304 17.3565664904 429.8686920250
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54 134.5413426313 263.3145182049 17.3734426236 429.8686920372
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55 134.9814060710 263.3167704551 17.4302684049 429.8686920397
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56 135.2464345037 263.3190513823 17.4644917609 429.8686920423
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57 135.2217801147 263.3213812604 17.4613081179 429.8686920514
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58 135.0371058418 263.3237536703 17.4374609656 429.8686920608
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59 135.6044115702 263.3261876951 17.5107176563 429.8686920635
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60 135.5163441493 263.3286697175 17.4993454323 429.8686920569
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61 135.8462618119 263.3312021764 17.5419479920 429.8686920687
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62 135.5712784856 263.3337878822 17.5064391518 429.8686920716
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63 135.8559007855 263.3364140640 17.5431926812 429.8686920745
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64 136.0981737453 263.3390801144 17.5744776029 429.8686920774
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65 136.3472745582 263.3417812091 17.6066442113 429.8686920804
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66 136.4768377472 263.3445060776 17.6233748205 429.8686920834
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67 136.5718905697 263.3472753966 17.6356490756 429.8686920864
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68 136.9307096239 263.3500986538 17.6819836976 429.8686920895
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69 137.0287267098 263.3529640934 17.6946407306 429.8686920926
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70 136.9026056571 263.3558505535 17.6783546075 429.8686920958
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71 137.1641950349 263.3587807400 17.7121338753 429.8686920990
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72 137.2800166361 263.3617531068 17.7270900211 429.8686921022
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73 137.2218820844 263.3647526848 17.7195830550 429.8686921055
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74 137.8739569163 263.3678008786 17.8037860551 429.8686920969
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75 138.3576399052 263.3708972702 17.8662444674 429.8686921004
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76 138.5559886770 263.3740292943 17.8918574198 429.8686921075
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77 138.7051387822 263.3772152758 17.9111173049 429.8686921111
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78 138.7595627546 263.3804321606 17.9181451206 429.8686921146
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79 138.5205847557 263.3836806479 17.8872856801 429.8686921182
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80 138.5077707320 263.3869735635 17.8856309939 429.8686921218
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81 138.4856534230 263.3903047682 17.8827749662 429.8686921254
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82 138.3790174275 263.3936794953 17.8690049658 429.8686921292
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83 138.4742465484 263.3970872458 17.8813019864 429.8686921329
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84 138.4080000652 263.4005256415 17.8727475194 429.8686921390
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85 138.3854698427 263.4040055268 17.8698381719 429.8686921429
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86 138.4821447667 263.4075250866 17.8823218903 429.8686921527
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87 138.7445878525 263.4110803475 17.9162113982 429.8686921573
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88 138.7152775802 263.4146717535 17.9124265368 429.8686921613
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89 138.7908881100 263.4183109427 17.9221901915 429.8686921653
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90 138.8830632075 263.4219982501 17.9340928434 429.8686921694
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91 139.5671118101 263.4257384011 18.0224246447 429.8686921736
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92 139.9464913236 263.4295247461 18.0714142570 429.8686921778
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93 139.9518374325 263.4333392965 18.0721046047 429.8686921820
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94 139.9391743335 263.4371869424 18.0704694076 429.8686921863
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95 139.8447896149 263.4410731790 18.0582814253 429.8686921964
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96 140.0697631915 263.4449843697 18.0873324623 429.8686922001
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97 140.3594611923 263.4489471179 18.1247414215 429.8686922046
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98 140.8455519472 263.4529407598 18.1875107508 429.8686922091
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99 140.8172402178 263.4569615862 18.1838548322 429.8686922137
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100 140.7185453082 263.4610092311 18.1711102712 429.8686922182
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Loop time of 0.844031 on 1 procs for 100 steps with 1000 atoms
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Performance: 10.237 ns/day, 2.345 hours/ns, 118.479 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 | 0.071503 | 0.071503 | 0.071503 | 0.0 | 8.47
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Neigh | 0.26602 | 0.26602 | 0.26602 | 0.0 | 31.52
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Comm | 0.013571 | 0.013571 | 0.013571 | 0.0 | 1.61
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Output | 0.0046957 | 0.0046957 | 0.0046957 | 0.0 | 0.56
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Modify | 0.48701 | 0.48701 | 0.48701 | 0.0 | 57.70
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Other | | 0.001228 | | | 0.15
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Nlocal: 1000 ave 1000 max 1000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1726 ave 1726 max 1726 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 18773 ave 18773 max 18773 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 18773
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Ave neighs/atom = 18.773
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Neighbor list builds = 100
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Dangerous builds not checked
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:00
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