202 lines
8.7 KiB
Plaintext
202 lines
8.7 KiB
Plaintext
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Date: 11/02/2021 21:53:28
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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://172.28.0.80:41279
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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: 0.047744 s ] [ CPU TIME: 0.030292 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: 0.056603 s ] [ CPU TIME: 0.030898 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: 0.071637 s ] [ CPU TIME: 0.031909 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: 0.094608 s ] [ CPU TIME: 0.033131 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: 0.143888 s ] [ CPU TIME: 1.995406 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: 0.162603 s ] [ CPU TIME: 3.151413 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 18937452
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* Dimension of the psi arrays 18937452
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 1343715
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* Number of unique alpha determinants 1343715
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Read psi_coef 18937452 3
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 5.407104 GB ] [ VIRT MEM : 10.394119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 297.048415 s ] [ CPU TIME: 6394.917756 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 : 5.407131 GB ] [ VIRT MEM : 10.394119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 297.057757 s ] [ CPU TIME: 6395.580345 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 1.9849421023 9.9849421023
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6 1.9804316522 11.9653737545
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7 1.9803879335 13.9457616880
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8 1.9773618308 15.9231235188
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9 1.9755899329 17.8987134517
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10 1.9668312625 19.8655447142
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11 1.9667327752 21.8322774894
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12 1.9622024801 23.7944799695
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13 1.9244485170 25.7189284865
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14 0.9936201786 26.7125486651
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15 0.9911208120 27.7036694771
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16 0.0575680927 27.7612375698
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17 0.0218668137 27.7831043835
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18 0.0218628844 27.8049672679
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19 0.0202281117 27.8251953796
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20 0.0178924894 27.8430878690
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21 0.0153996406 27.8584875095
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22 0.0136604487 27.8721479583
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23 0.0136488181 27.8857967764
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24 0.0099819345 27.8957787109
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25 0.0086613652 27.9044400761
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26 0.0073608063 27.9118008823
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27 0.0072705932 27.9190714756
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28 0.0070391549 27.9261106305
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29 0.0063988119 27.9325094424
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30 0.0056364405 27.9381458829
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31 0.0051657569 27.9433116398
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32 0.0051404286 27.9484520684
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33 0.0049891190 27.9534411875
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34 0.0042090400 27.9576502275
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35 0.0033840426 27.9610342701
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36 0.0033783088 27.9644125789
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37 0.0024929738 27.9669055527
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38 0.0024508648 27.9693564175
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39 0.0024479403 27.9718043578
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40 0.0023116670 27.9741160248
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41 0.0023096514 27.9764256762
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42 0.0023091564 27.9787348326
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43 0.0017065175 27.9804413501
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44 0.0016589316 27.9821002817
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45 0.0013875698 27.9834878515
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46 0.0013561709 27.9848440224
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47 0.0012333541 27.9860773766
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48 0.0011900897 27.9872674663
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49 0.0011818264 27.9884492927
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50 0.0010583684 27.9895076611
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51 0.0010143098 27.9905219709
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52 0.0009431411 27.9914651119
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53 0.0009404019 27.9924055139
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54 0.0009361115 27.9933416253
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55 0.0007373265 27.9940789518
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56 0.0007021225 27.9947810743
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57 0.0005295431 27.9953106174
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58 0.0004709240 27.9957815414
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59 0.0004045869 27.9961861284
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60 0.0004008796 27.9965870080
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61 0.0003925555 27.9969795635
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62 0.0003663290 27.9973458925
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63 0.0003097191 27.9976556116
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64 0.0003086626 27.9979642742
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65 0.0002890304 27.9982533046
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66 0.0002796725 27.9985329771
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67 0.0002668055 27.9987997826
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68 0.0002037385 27.9990035211
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69 0.0001412720 27.9991447931
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70 0.0001381147 27.9992829078
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71 0.0001344340 27.9994173418
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72 0.0001152186 27.9995325604
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73 0.0001074900 27.9996400504
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74 0.0000765989 27.9997166493
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75 0.0000758229 27.9997924722
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76 0.0000748643 27.9998673366
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77 0.0000453146 27.9999126512
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78 0.0000438828 27.9999565340
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79 0.0000269835 27.9999835175
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80 0.0000164825 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 5.409599 GB ] [ VIRT MEM : 10.480247 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 297.078388 s ] [ CPU TIME: 6397.038280 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 5.409599 GB ] [ VIRT MEM : 10.480247 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 297.080859 s ] [ CPU TIME: 6397.213365 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:05:03
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