202 lines
8.7 KiB
Plaintext
202 lines
8.7 KiB
Plaintext
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Date: 25/01/2021 21:03:43
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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://172.28.0.98:41279
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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: 0.016118 s ] [ CPU TIME: 0.032551 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: 0.023147 s ] [ CPU TIME: 0.033041 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: 0.036238 s ] [ CPU TIME: 0.033956 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: 0.049464 s ] [ CPU TIME: 0.034976 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.111505 s ] [ CPU TIME: 2.478575 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 : 0.019451 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.144471 s ] [ CPU TIME: 4.446283 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 12703563
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* Dimension of the psi arrays 12703563
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 1067334
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* Number of unique alpha determinants 1067334
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Read psi_coef 12703563 2
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 3.449070 GB ] [ VIRT MEM : 8.424877 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 173.546693 s ] [ CPU TIME: 3608.937180 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 : 3.449184 GB ] [ VIRT MEM : 8.424877 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 173.559460 s ] [ CPU TIME: 3609.841991 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 1.9848537704 9.9848537704
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6 1.9805025817 11.9653563521
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7 1.9804750221 13.9458313742
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8 1.9775952491 15.9234266233
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9 1.9759437394 17.8993703626
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10 1.9677205461 19.8670909087
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11 1.9676550776 21.8347459863
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12 1.9643017718 23.7990477581
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13 1.9066737853 25.7057215434
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14 0.9965848652 26.7023064085
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15 0.9941528614 27.6964592699
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16 0.0711579052 27.7676171751
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17 0.0211197732 27.7887369483
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18 0.0209791490 27.8097160973
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19 0.0187972915 27.8285133888
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20 0.0177436044 27.8462569932
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21 0.0153117990 27.8615687923
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22 0.0136119251 27.8751807174
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23 0.0135966345 27.8887773519
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24 0.0098713619 27.8986487138
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25 0.0080329400 27.9066816538
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26 0.0072265170 27.9139081708
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27 0.0071851173 27.9210932881
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28 0.0065035462 27.9275968343
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29 0.0062559548 27.9338527890
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30 0.0054426026 27.9392953917
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31 0.0050552875 27.9443506792
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32 0.0050513940 27.9494020731
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33 0.0046644756 27.9540665487
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34 0.0040233100 27.9580898587
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35 0.0033233244 27.9614131832
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36 0.0033085793 27.9647217625
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37 0.0024672700 27.9671890325
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38 0.0024387619 27.9696277945
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39 0.0024362306 27.9720640251
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40 0.0022929679 27.9743569929
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41 0.0022848930 27.9766418860
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42 0.0022837227 27.9789256086
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43 0.0016609599 27.9805865685
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44 0.0016304918 27.9822170603
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45 0.0013846773 27.9836017376
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46 0.0013785189 27.9849802564
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47 0.0012183157 27.9861985721
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48 0.0011800911 27.9873786632
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49 0.0011697308 27.9885483941
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50 0.0010704356 27.9896188297
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51 0.0010024271 27.9906212568
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52 0.0009363415 27.9915575982
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53 0.0009337647 27.9924913630
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54 0.0009240998 27.9934154628
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55 0.0007491025 27.9941645653
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56 0.0007402209 27.9949047862
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57 0.0005237269 27.9954285131
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58 0.0004667838 27.9958952969
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59 0.0004120392 27.9963073361
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60 0.0003953755 27.9967027116
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61 0.0003933772 27.9970960888
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62 0.0003588157 27.9974549045
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63 0.0003079669 27.9977628714
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64 0.0002968114 27.9980596828
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65 0.0002714086 27.9983310914
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66 0.0002662613 27.9985973527
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67 0.0002538719 27.9988512246
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68 0.0001837167 27.9990349412
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69 0.0001381426 27.9991730838
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70 0.0001340904 27.9993071742
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71 0.0001326511 27.9994398253
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72 0.0001091883 27.9995490136
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73 0.0001023635 27.9996513771
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74 0.0000748995 27.9997262766
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75 0.0000747724 27.9998010490
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76 0.0000742408 27.9998752898
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77 0.0000431235 27.9999184133
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78 0.0000406503 27.9999590636
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79 0.0000243920 27.9999834556
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80 0.0000165444 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 3.453133 GB ] [ VIRT MEM : 8.511005 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 173.582644 s ] [ CPU TIME: 3611.482024 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.453133 GB ] [ VIRT MEM : 8.511005 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 173.583493 s ] [ CPU TIME: 3611.542789 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:02:58
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