202 lines
8.7 KiB
Plaintext
202 lines
8.7 KiB
Plaintext
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Date: 18/03/2021 02:33:14
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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://172.28.1.53:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.029969 s ] [ CPU TIME: 0.031732 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.073085 s ] [ CPU TIME: 0.032349 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077210 s ] [ CPU TIME: 0.033369 s ] <<<<< ..
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* mo_num 80
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017639 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.089758 s ] [ CPU TIME: 0.034360 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: 0.166719 s ] [ CPU TIME: 2.633652 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: 0.183869 s ] [ CPU TIME: 3.627936 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 17738122
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* Dimension of the psi arrays 17738122
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 1383856
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* Number of unique alpha determinants 1383856
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Read psi_coef 17738122 2
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 4.396469 GB ] [ VIRT MEM : 9.424374 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 248.841948 s ] [ CPU TIME: 5284.032078 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 : 4.396503 GB ] [ VIRT MEM : 9.424374 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 248.855978 s ] [ CPU TIME: 5285.026109 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 1.9844039920 9.9844039920
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6 1.9799514415 11.9643554335
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7 1.9799384243 13.9442938578
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8 1.9769898916 15.9212837494
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9 1.9753534272 17.8966371766
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10 1.9665345011 19.8631716778
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11 1.9665059155 21.8296775932
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12 1.9628539645 23.7925315578
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13 1.9028634251 25.6953949829
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14 0.9942753542 26.6896703371
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15 0.9921359624 27.6818062994
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16 0.0789150872 27.7607213867
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17 0.0219684050 27.7826897917
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18 0.0219106039 27.8046003955
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19 0.0196183644 27.8242187599
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20 0.0183242776 27.8425430375
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21 0.0157792190 27.8583222565
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22 0.0140488777 27.8723711342
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23 0.0140145043 27.8863856385
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24 0.0101296428 27.8965152813
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25 0.0079483339 27.9044636152
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26 0.0074168287 27.9118804439
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27 0.0073834496 27.9192638935
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28 0.0066920278 27.9259559213
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29 0.0064027978 27.9323587191
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30 0.0055970022 27.9379557213
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31 0.0051634956 27.9431192169
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32 0.0051518095 27.9482710264
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33 0.0047695708 27.9530405972
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34 0.0041161980 27.9571567952
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35 0.0033796483 27.9605364435
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36 0.0033787322 27.9639151757
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37 0.0025330993 27.9664482751
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38 0.0024901151 27.9689383902
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39 0.0024857952 27.9714241854
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40 0.0024134659 27.9738376513
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41 0.0023396605 27.9761773118
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42 0.0023379092 27.9785152210
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43 0.0017127935 27.9802280145
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44 0.0016614263 27.9818894408
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45 0.0014086566 27.9832980974
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46 0.0013626627 27.9846607602
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47 0.0012388161 27.9858995763
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48 0.0012033036 27.9871028799
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49 0.0011959886 27.9882988684
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50 0.0010905747 27.9893894432
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51 0.0010283327 27.9904177758
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52 0.0009560771 27.9913738530
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53 0.0009536196 27.9923274725
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54 0.0009370777 27.9932645502
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55 0.0007726957 27.9940372460
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56 0.0007084320 27.9947456780
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57 0.0005340816 27.9952797596
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58 0.0004829900 27.9957627496
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59 0.0004115953 27.9961743449
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60 0.0004086424 27.9965829873
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61 0.0003921880 27.9969751753
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62 0.0003907231 27.9973658984
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63 0.0003215800 27.9976874785
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64 0.0003090066 27.9979964850
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65 0.0002791917 27.9982756767
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66 0.0002725451 27.9985482218
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67 0.0002646037 27.9988128255
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68 0.0001957971 27.9990086226
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69 0.0001412948 27.9991499174
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70 0.0001372397 27.9992871571
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71 0.0001356605 27.9994228176
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72 0.0001107447 27.9995335623
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73 0.0001044002 27.9996379625
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74 0.0000782878 27.9997162503
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75 0.0000781566 27.9997944069
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76 0.0000763127 27.9998707196
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77 0.0000456991 27.9999164187
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78 0.0000430308 27.9999594495
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79 0.0000247214 27.9999841708
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80 0.0000158292 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 4.399696 GB ] [ VIRT MEM : 9.510502 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 248.881122 s ] [ CPU TIME: 5286.806240 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 4.399696 GB ] [ VIRT MEM : 9.510502 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 248.881937 s ] [ CPU TIME: 5286.864516 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:04:14
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