202 lines
8.7 KiB
Plaintext
202 lines
8.7 KiB
Plaintext
Date: 25/02/2021 23:14:31
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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
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Task server running : tcp://172.28.0.166:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.017948 s ] [ CPU TIME: 0.031134 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.023669 s ] [ CPU TIME: 0.031602 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.036903 s ] [ CPU TIME: 0.032297 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: 0.045555 s ] [ CPU TIME: 0.033314 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019444 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.091945 s ] [ CPU TIME: 1.445822 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 : 0.019444 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.116452 s ] [ CPU TIME: 2.954669 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 11470147
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* Dimension of the psi arrays 11470147
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 1083258
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* Number of unique alpha determinants 1083258
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Read psi_coef 11470147 1
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 2.419880 GB ] [ VIRT MEM : 7.408749 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 118.898265 s ] [ CPU TIME: 2425.615642 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 : 2.419949 GB ] [ VIRT MEM : 7.408749 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 118.924973 s ] [ CPU TIME: 2427.506706 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 1.9844307813 9.9844307813
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6 1.9803911971 11.9648219784
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7 1.9803373964 13.9451593748
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8 1.9775981609 15.9227575357
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9 1.9760585854 17.8988161212
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10 1.9683870866 19.8672032078
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11 1.9682728021 21.8354760099
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12 1.9659345404 23.8014105503
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13 1.9168635473 25.7182740976
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14 1.0616405929 26.7799146904
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15 0.9236846490 27.7035993394
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16 0.0706926350 27.7742919744
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17 0.0206392239 27.7949311983
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18 0.0203272509 27.8152584492
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19 0.0176669095 27.8329253587
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20 0.0173225968 27.8502479555
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21 0.0155818413 27.8658297968
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22 0.0137771480 27.8796069448
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23 0.0137695230 27.8933764678
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24 0.0098780839 27.9032545516
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25 0.0072998594 27.9105544110
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26 0.0071488119 27.9177032230
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27 0.0061338256 27.9238370486
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28 0.0059224770 27.9297595256
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29 0.0056400693 27.9353995948
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30 0.0053788296 27.9407784244
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31 0.0050448975 27.9458233219
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32 0.0049722754 27.9507955973
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33 0.0045545127 27.9553501100
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34 0.0040493576 27.9593994676
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35 0.0031766899 27.9625761575
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36 0.0031645940 27.9657407514
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37 0.0024846870 27.9682254384
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38 0.0024650618 27.9706905001
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39 0.0024528441 27.9731433442
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40 0.0022908415 27.9754341858
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41 0.0022522491 27.9776864349
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42 0.0021543871 27.9798408220
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43 0.0016322077 27.9814730297
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44 0.0016119723 27.9830850020
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45 0.0013835022 27.9844685043
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46 0.0012544746 27.9857229789
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47 0.0011982195 27.9869211984
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48 0.0011875229 27.9881087213
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49 0.0011866585 27.9892953798
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50 0.0010658746 27.9903612544
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51 0.0010022118 27.9913634662
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52 0.0009363468 27.9922998130
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53 0.0009357306 27.9932355436
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54 0.0009199681 27.9941555117
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55 0.0007580857 27.9949135974
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56 0.0005492326 27.9954628301
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57 0.0005276575 27.9959904876
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58 0.0004524951 27.9964429827
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59 0.0003712158 27.9968141986
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60 0.0003711662 27.9971853648
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61 0.0003247310 27.9975100957
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62 0.0002908470 27.9978009427
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63 0.0002830169 27.9980839597
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64 0.0002661638 27.9983501235
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65 0.0002414669 27.9985915905
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66 0.0002361124 27.9988277028
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67 0.0002127969 27.9990404997
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68 0.0001679402 27.9992084399
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69 0.0001242199 27.9993326597
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70 0.0001147082 27.9994473680
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71 0.0001119120 27.9995592800
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72 0.0000835712 27.9996428512
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73 0.0000785720 27.9997214231
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74 0.0000638948 27.9997853180
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75 0.0000620490 27.9998473670
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76 0.0000603008 27.9999076678
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77 0.0000327225 27.9999403903
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78 0.0000301730 27.9999705633
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79 0.0000182889 27.9999888522
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80 0.0000111478 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.428528 GB ] [ VIRT MEM : 7.494877 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 118.947282 s ] [ CPU TIME: 2429.084404 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.428528 GB ] [ VIRT MEM : 7.494877 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 118.948219 s ] [ CPU TIME: 2429.150637 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:02:05
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