202 lines
8.7 KiB
Plaintext
202 lines
8.7 KiB
Plaintext
Date: 27/02/2021 06:56:35
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : CBD_D4h_CASPT2
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Task server running : tcp://172.28.1.62:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.015361 s ] [ CPU TIME: 0.030648 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.023562 s ] [ CPU TIME: 0.031149 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.046345 s ] [ CPU TIME: 0.032015 s ] <<<<< ..
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* mo_num 80
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.062016 s ] [ CPU TIME: 0.033095 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.109871 s ] [ CPU TIME: 1.464911 s ] <<<<< ..
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* Number of virtual MOs 0
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Virtual MOs:
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.132220 s ] [ CPU TIME: 2.758556 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 11433364
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* Dimension of the psi arrays 11433364
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 1082937
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* Number of unique alpha determinants 1082937
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Read psi_coef 11433364 1
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 2.417496 GB ] [ VIRT MEM : 7.446835 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 122.216224 s ] [ CPU TIME: 2510.526108 s ] <<<<< ..
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* Number of active MOs 76
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* Number of core MOs 4
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* Number of inactive MOs 0
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Core MOs:
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1 2 3 4
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Active MOs:
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5 6 7 8 9 10
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11 12 13 14 15 16
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17 18 19 20 21 22
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23 24 25 26 27 28
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29 30 31 32 33 34
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35 36 37 38 39 40
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41 42 43 44 45 46
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47 48 49 50 51 52
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53 54 55 56 57 58
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59 60 61 62 63 64
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65 66 67 68 69 70
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71 72 73 74 75 76
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77 78 79 80
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Core, Inactive and Active MOs:
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1 2 3 4 5 6
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7 8 9 10 11 12
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13 14 15 16 17 18
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19 20 21 22 23 24
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25 26 27 28 29 30
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31 32 33 34 35 36
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37 38 39 40 41 42
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43 44 45 46 47 48
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49 50 51 52 53 54
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55 56 57 58 59 60
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61 62 63 64 65 66
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67 68 69 70 71 72
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73 74 75 76 77 78
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79 80
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.. >>>>> [ RES MEM : 2.417660 GB ] [ VIRT MEM : 7.446835 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 122.228642 s ] [ CPU TIME: 2511.406875 s ] <<<<< ..
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MOs are now **Natural**
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Eigenvalues
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-----------
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======== ================ ================
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MO Eigenvalue Cumulative
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======== ================ ================
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1 2.0000000000 2.0000000000
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2 2.0000000000 4.0000000000
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3 2.0000000000 6.0000000000
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4 2.0000000000 8.0000000000
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5 1.9842374622 9.9842374622
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6 1.9803430583 11.9645805205
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7 1.9803168893 13.9448974098
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8 1.9776544807 15.9225518905
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9 1.9759812340 17.8985331245
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10 1.9680368063 19.8665699307
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11 1.9680020817 21.8345720124
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12 1.9655003848 23.8000723972
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13 1.9162531297 25.7163255269
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14 1.0654658200 26.7817913469
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15 0.9198071357 27.7015984826
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16 0.0713193240 27.7729178066
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17 0.0210226644 27.7939404710
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18 0.0206868106 27.8146272816
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19 0.0180545645 27.8326818461
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20 0.0176661190 27.8503479650
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21 0.0154949644 27.8658429295
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22 0.0137485771 27.8795915065
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23 0.0137404105 27.8933319170
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24 0.0099514349 27.9032833519
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25 0.0072522889 27.9105356407
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26 0.0071390496 27.9176746903
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27 0.0060899095 27.9237645998
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28 0.0059386016 27.9297032014
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29 0.0056209694 27.9353241708
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30 0.0053721801 27.9406963509
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31 0.0050173378 27.9457136886
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32 0.0049432242 27.9506569129
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33 0.0044945962 27.9551515091
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34 0.0040573517 27.9592088608
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35 0.0031791309 27.9623879917
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36 0.0031627933 27.9655507850
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37 0.0024968327 27.9680476177
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38 0.0024539980 27.9705016157
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39 0.0024483944 27.9729500100
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40 0.0023038802 27.9752538902
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41 0.0022646037 27.9775184939
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42 0.0021190022 27.9796374961
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43 0.0016400098 27.9812775059
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44 0.0015967176 27.9828742235
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45 0.0013945616 27.9842687850
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46 0.0012672807 27.9855360658
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47 0.0012020648 27.9867381305
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48 0.0011922607 27.9879303912
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49 0.0011900928 27.9891204840
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50 0.0010750479 27.9901955320
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51 0.0010217104 27.9912172424
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52 0.0009419904 27.9921592327
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53 0.0009408329 27.9931000656
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54 0.0009304298 27.9940304954
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55 0.0007520385 27.9947825340
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56 0.0005780610 27.9953605950
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57 0.0005322160 27.9958928109
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58 0.0004543705 27.9963471815
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59 0.0003771451 27.9967243266
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60 0.0003758669 27.9971001935
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61 0.0003515990 27.9974517925
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62 0.0002977106 27.9977495031
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63 0.0002854813 27.9980349845
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64 0.0002691535 27.9983041379
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65 0.0002444710 27.9985486090
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66 0.0002405998 27.9987892088
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67 0.0002169353 27.9990061441
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68 0.0001733711 27.9991795151
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69 0.0001255008 27.9993050160
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70 0.0001168321 27.9994218480
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71 0.0001131890 27.9995350371
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72 0.0000872360 27.9996222731
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73 0.0000806486 27.9997029217
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74 0.0000651687 27.9997680904
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75 0.0000649015 27.9998329919
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76 0.0000632533 27.9998962451
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77 0.0000356600 27.9999319051
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78 0.0000332094 27.9999651146
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79 0.0000212351 27.9999863496
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80 0.0000136504 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.422585 GB ] [ VIRT MEM : 7.532963 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 122.251264 s ] [ CPU TIME: 2513.006542 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.422810 GB ] [ VIRT MEM : 7.532963 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 122.252096 s ] [ CPU TIME: 2513.066341 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:02:07
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