202 lines
8.7 KiB
Plaintext
202 lines
8.7 KiB
Plaintext
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Date: 19/01/2021 22:02:39
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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_D2h
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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: 0.013874 s ] [ CPU TIME: 0.031121 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: 0.022981 s ] [ CPU TIME: 0.031576 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: 0.038268 s ] [ CPU TIME: 0.032623 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: 0.046876 s ] [ CPU TIME: 0.033582 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019470 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.120366 s ] [ CPU TIME: 3.159672 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 : 0.019470 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.258936 s ] [ CPU TIME: 12.529377 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 14883125
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* Dimension of the psi arrays 14883125
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 1242861
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* Number of unique alpha determinants 1242861
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Read psi_coef 14883125 2
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 4.032543 GB ] [ VIRT MEM : 9.013744 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 197.558993 s ] [ CPU TIME: 4074.311452 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 : 4.032677 GB ] [ VIRT MEM : 9.013744 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 197.573410 s ] [ CPU TIME: 4075.333643 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 1.9845835042 9.9845835042
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6 1.9808275120 11.9654110162
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7 1.9798753681 13.9452863843
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8 1.9774573482 15.9227437326
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9 1.9760198831 17.8987636157
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10 1.9709242072 19.8696878229
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11 1.9616851245 21.8313729474
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12 1.9614589884 23.7928319358
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13 1.8956945136 25.6885264494
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14 1.0206593241 26.7091857736
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15 0.9691388431 27.6783246167
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16 0.0828958839 27.7612205006
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17 0.0293763437 27.7905968443
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18 0.0226981489 27.8132949932
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19 0.0168554368 27.8301504299
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20 0.0156753596 27.8458257895
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21 0.0154057128 27.8612315023
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22 0.0140709414 27.8753024437
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23 0.0131892686 27.8884917124
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24 0.0098561173 27.8983478296
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25 0.0086157250 27.9069635546
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26 0.0077099003 27.9146734550
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27 0.0066799383 27.9213533933
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28 0.0060915613 27.9274449546
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29 0.0059973271 27.9334422817
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30 0.0057386667 27.9391809484
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31 0.0051019400 27.9442828884
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32 0.0049418321 27.9492247206
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33 0.0044819320 27.9537066526
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34 0.0038855772 27.9575922297
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35 0.0034433254 27.9610355551
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36 0.0030607491 27.9640963043
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37 0.0027910431 27.9668873474
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38 0.0025156088 27.9694029562
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39 0.0024472991 27.9718502553
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40 0.0024437247 27.9742939801
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41 0.0022441105 27.9765380906
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42 0.0021194502 27.9786575408
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43 0.0016277109 27.9802852517
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44 0.0016166835 27.9819019352
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45 0.0015601710 27.9834621061
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46 0.0014060775 27.9848681837
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47 0.0013358386 27.9862040222
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48 0.0013185839 27.9875226061
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49 0.0012440238 27.9887666300
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50 0.0010897164 27.9898563463
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51 0.0009729396 27.9908292860
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52 0.0009311972 27.9917604832
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53 0.0008665048 27.9926269881
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54 0.0008485135 27.9934755016
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55 0.0007542832 27.9942297848
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56 0.0006795641 27.9949093489
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57 0.0005296711 27.9954390200
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58 0.0004767193 27.9959157393
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59 0.0004135067 27.9963292460
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60 0.0004058633 27.9967351093
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61 0.0003788771 27.9971139864
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62 0.0003232097 27.9974371960
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63 0.0003206383 27.9977578343
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64 0.0002952225 27.9980530568
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65 0.0002692197 27.9983222765
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66 0.0002679676 27.9985902442
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67 0.0002447916 27.9988350358
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68 0.0001887198 27.9990237556
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69 0.0001450268 27.9991687824
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70 0.0001387756 27.9993075580
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71 0.0001283990 27.9994359571
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72 0.0001175873 27.9995535443
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73 0.0000962835 27.9996498278
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74 0.0000780910 27.9997279188
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75 0.0000753147 27.9998032335
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76 0.0000697801 27.9998730136
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77 0.0000569457 27.9999299593
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78 0.0000303009 27.9999602601
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79 0.0000242674 27.9999845275
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80 0.0000154725 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 4.037712 GB ] [ VIRT MEM : 9.099873 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 197.595897 s ] [ CPU TIME: 4076.924152 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 4.037712 GB ] [ VIRT MEM : 9.099873 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 197.596726 s ] [ CPU TIME: 4076.982473 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:03:22
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