172 lines
9.4 KiB
Plaintext
172 lines
9.4 KiB
Plaintext
boundary p p p
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units metal
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atom_style atomic # Can be either dpd or atomic
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read_data data.dpd
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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 300.0 10.0 234324
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pair_coeff 1 1 0.075 0.022 10.0
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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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thermo 1
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thermo_style custom step temp pe ke etotal
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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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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 = 2.04718 Mbytes
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Step Temp PotEng KinEng TotEng
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0 128.6667660382 263.2538386154 16.6148533499 279.8686919654
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1 128.8781761686 263.2538784644 16.6421529271 279.8960313916
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2 129.0263870902 263.2539595162 16.6612915346 279.9152510508
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3 129.0944237374 263.2540669039 16.6700771671 279.9241440710
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4 129.1614377649 263.2542208758 16.6787307477 279.9329516235
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5 129.5099128271 263.2544124900 16.7237296409 279.9781421309
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6 129.4373659800 263.2546219015 16.7143616023 279.9689835038
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7 129.5468806805 263.2548644992 16.7285033325 279.9833678316
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8 129.6703137794 263.2551528171 16.7444423578 279.9995951748
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9 129.7536788486 263.2554888044 16.7552073629 280.0106961673
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10 129.6933335128 263.2558687434 16.7474149163 280.0032836597
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11 130.0493631708 263.2562775241 16.7933893411 280.0496668651
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12 130.3213023474 263.2567180413 16.8285050876 280.0852231289
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13 130.5593614920 263.2571985052 16.8592458756 280.1164443808
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14 130.1135609854 263.2576988467 16.8016792617 280.0593781083
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15 130.6547973821 263.2582286670 16.8715695965 280.1297982635
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16 130.9755543830 263.2587957218 16.9129892318 280.1717849537
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17 131.2014468453 263.2594089178 16.9421589254 280.2015678432
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18 131.5359736858 263.2600714133 16.9853566723 280.2454280856
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19 131.5639698309 263.2607714057 16.9889718393 280.2497432450
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20 131.8466997826 263.2615003685 17.0254810081 280.2869813767
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21 131.7458627362 263.2622725589 17.0124598311 280.2747323900
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22 132.0934657725 263.2630837288 17.0573461188 280.3204298476
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23 132.1061515433 263.2639293632 17.0589842436 280.3229136067
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24 132.0864214418 263.2648176945 17.0564364781 280.3212541726
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25 132.4555532557 263.2657363510 17.1041027959 280.3698391469
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26 132.5425428008 263.2667037975 17.1153358328 280.3820396303
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27 132.6414596131 263.2677249519 17.1281090483 280.3958340002
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28 132.8195594744 263.2687722206 17.1511072410 280.4198794616
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29 133.0651588574 263.2698776260 17.1828217066 280.4526993326
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30 133.3017699525 263.2710083469 17.2133755067 280.4843838536
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31 133.2181215134 263.2721789243 17.2025739097 280.4747528340
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32 133.5618245607 263.2733947608 17.2469565884 280.5203513492
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33 133.5661164951 263.2746603944 17.2475108097 280.5221712041
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34 133.9344464424 263.2759722947 17.2950735817 280.5710458764
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35 134.0251961976 263.2773346108 17.3067921779 280.5841267887
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36 134.3358724267 263.2787485272 17.3469100742 280.6256586014
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37 134.6482162324 263.2802008254 17.3872433062 280.6674441317
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38 134.2954310490 263.2816753288 17.3416878433 280.6233631722
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39 134.0354062280 263.2831892100 17.3081106081 280.5912998182
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40 134.0661172306 263.2847313607 17.3120763471 280.5968077078
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41 134.3213973561 263.2863160883 17.3450408956 280.6313569839
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42 134.4478244006 263.2879405395 17.3613665317 280.6493070711
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43 134.5229893434 263.2896079217 17.3710726473 280.6606805690
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44 134.2978694888 263.2913074700 17.3420027212 280.6333101912
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45 134.4286053741 263.2930392576 17.3588847618 280.6519240193
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46 134.3890734684 263.2948065124 17.3537799718 280.6485864842
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47 134.7017125938 263.2966099975 17.3941513387 280.6907613362
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48 135.3432781257 263.2984784239 17.4769972635 280.7754756874
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49 135.2888717576 263.3003986994 17.4699717211 280.7703704205
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50 134.8400489486 263.3023526413 17.4120148346 280.7143674760
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51 134.9125407886 263.3043622408 17.4213757701 280.7257380109
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52 134.9445891203 263.3064156298 17.4255141995 280.7319298293
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53 134.9641746234 263.3085208561 17.4280432929 280.7365641489
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54 135.1512290376 263.3106740078 17.4521977949 280.7628718026
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55 135.3892461150 263.3128611111 17.4829331507 280.7957942618
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56 135.3265159462 263.3150960609 17.4748327485 280.7899288094
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57 135.3024789894 263.3173668060 17.4717288350 280.7890956410
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58 135.2521455389 263.3196730859 17.4652292320 280.7849023179
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59 135.0019475213 263.3220166727 17.4329209406 280.7549376133
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60 135.3361351967 263.3244052062 17.4760748908 280.8004800970
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61 135.3139260237 263.3268337328 17.4732070006 280.8000407335
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62 135.7430391011 263.3293105744 17.5286187520 280.8579293264
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63 136.0382719607 263.3318402706 17.5667424324 280.8985827031
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64 136.0795308896 263.3343895372 17.5720702344 280.9064597716
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65 136.5429311056 263.3369791756 17.6319095144 280.9688886899
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66 136.6748062200 263.3396069611 17.6489386646 280.9885456257
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67 136.9345368547 263.3422798556 17.6824779113 281.0247577668
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68 136.5691107745 263.3449827879 17.6352901182 280.9802729061
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69 137.0307306394 263.3477331218 17.6948994998 281.0426326215
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70 137.1049105513 263.3505262239 17.7044784174 281.0550046413
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71 137.2866781802 263.3533590313 17.7279502322 281.0813092635
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72 137.3465172948 263.3562278664 17.7356773100 281.0919051764
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73 137.4268150510 263.3591375866 17.7460462303 281.1051838170
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74 137.7032485805 263.3620734178 17.7817423366 281.1438157544
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75 138.2326762937 263.3650595529 17.8501078057 281.2151673586
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76 138.4007179077 263.3680954506 17.8718071680 281.2399026186
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77 138.5404740065 263.3711820461 17.8898539967 281.2610360428
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78 138.8912099732 263.3742923151 17.9351448424 281.3094371575
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79 138.9741246994 263.3774486985 17.9458516944 281.3233003929
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80 139.4197628632 263.3806611895 18.0033973448 281.3840585343
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81 140.0251686765 263.3839130457 18.0815739332 281.4654869789
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82 140.4343690117 263.3872054888 18.1344143345 281.5216198234
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83 140.8339845433 263.3905429049 18.1860170417 281.5765599466
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84 141.2138623100 263.3939327814 18.2350709939 281.6290037753
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85 141.4316440060 263.3973682789 18.2631933370 281.6605616159
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86 141.6165387841 263.4008469122 18.2870689633 281.6879158755
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87 141.7511584697 263.4043736626 18.3044525224 281.7088261850
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88 141.8992649298 263.4079464450 18.3235776407 281.7315240856
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89 142.0701382121 263.4115664661 18.3456426588 281.7572091249
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90 141.8941246854 263.4152285669 18.3229138764 281.7381424432
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91 141.9603905137 263.4189393903 18.3314708414 281.7504102317
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92 142.2257908954 263.4226844171 18.3657422275 281.7884266446
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93 142.5513186924 263.4264738040 18.4077779200 281.8342517239
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94 142.6488079657 263.4303196853 18.4203667961 281.8506864814
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95 142.7997830804 263.4342276788 18.4398623463 281.8740900251
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96 143.4667875851 263.4381892468 18.5259932282 281.9641824750
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97 143.4616614838 263.4421960775 18.5253312902 281.9675273677
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98 143.3138701934 263.4462347092 18.5062468701 281.9524815793
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99 143.5996902366 263.4503180925 18.5431550652 281.9934731576
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100 143.4332992914 263.4544359567 18.5216688552 281.9761048118
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Loop time of 0.350154 on 1 procs for 100 steps with 1000 atoms
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Performance: 24.675 ns/day, 0.973 hours/ns, 285.589 timesteps/s
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99.4% 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 | 0.041961 | 0.041961 | 0.041961 | 0.0 | 11.98
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Neigh | 0.16181 | 0.16181 | 0.16181 | 0.0 | 46.21
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Comm | 0.0074215 | 0.0074215 | 0.0074215 | 0.0 | 2.12
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Output | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.28
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Modify | 0.13485 | 0.13485 | 0.13485 | 0.0 | 38.51
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Other | | 0.003124 | | | 0.89
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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: 1728 ave 1728 max 1728 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 18783 ave 18783 max 18783 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 18783
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Ave neighs/atom = 18.783
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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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