202 lines
8.7 KiB
Plaintext
202 lines
8.7 KiB
Plaintext
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Date: 14/02/2021 17:17:13
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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://172.28.0.139:41279
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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: 0.021928 s ] [ CPU TIME: 0.031445 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: 0.031960 s ] [ CPU TIME: 0.031977 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: 0.048841 s ] [ CPU TIME: 0.033163 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: 0.062490 s ] [ CPU TIME: 0.034173 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.127242 s ] [ CPU TIME: 2.762797 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 : 0.019447 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.149589 s ] [ CPU TIME: 4.012127 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 19731377
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* Dimension of the psi arrays 19731377
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 1388458
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* Number of unique alpha determinants 1388458
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Read psi_coef 19731377 3
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 5.631477 GB ] [ VIRT MEM : 10.613834 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 311.887221 s ] [ CPU TIME: 6797.956222 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 : 5.631554 GB ] [ VIRT MEM : 10.613834 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 311.904424 s ] [ CPU TIME: 6799.175688 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 1.9849087642 9.9849087642
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6 1.9803655774 11.9652743416
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7 1.9803383812 13.9456127228
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8 1.9773428970 15.9229556198
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9 1.9755255260 17.8984811458
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10 1.9667651700 19.8652463159
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11 1.9666331817 21.8318794975
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12 1.9619881381 23.7938676357
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13 1.9236726057 25.7175402413
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14 0.9938152915 26.7113555328
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15 0.9914528155 27.7028083482
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16 0.0577274611 27.7605358093
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17 0.0219608483 27.7824966577
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18 0.0219216806 27.8044183383
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19 0.0203336993 27.8247520375
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20 0.0179240718 27.8426761093
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21 0.0154545788 27.8581306881
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22 0.0137093344 27.8718400225
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23 0.0136929370 27.8855329595
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24 0.0100132889 27.8955462485
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25 0.0087194754 27.9042657239
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26 0.0073865881 27.9116523119
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27 0.0072833379 27.9189356498
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28 0.0070999125 27.9260355623
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29 0.0063959952 27.9324315575
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30 0.0056474719 27.9380790294
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31 0.0051608884 27.9432399178
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32 0.0051490619 27.9483889797
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33 0.0050041336 27.9533931133
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34 0.0042242786 27.9576173919
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35 0.0033880018 27.9610053938
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36 0.0033854394 27.9643908331
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37 0.0024989719 27.9668898051
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38 0.0024549438 27.9693447489
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39 0.0024527509 27.9717974998
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40 0.0023131568 27.9741106565
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41 0.0023107516 27.9764214081
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42 0.0022975745 27.9787189826
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43 0.0017062875 27.9804252701
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44 0.0016616413 27.9820869114
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45 0.0013901003 27.9834770117
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46 0.0013503293 27.9848273410
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47 0.0012396310 27.9860669720
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48 0.0011941906 27.9872611626
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49 0.0011851555 27.9884463181
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50 0.0010591941 27.9895055122
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51 0.0010171627 27.9905226748
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52 0.0009461932 27.9914688680
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53 0.0009430577 27.9924119257
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54 0.0009379705 27.9933498962
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55 0.0007332267 27.9940831229
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56 0.0006882171 27.9947713400
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57 0.0005302387 27.9953015787
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58 0.0004732773 27.9957748560
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59 0.0004098007 27.9961846567
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60 0.0004054825 27.9965901392
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61 0.0004025437 27.9969926829
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62 0.0003587069 27.9973513898
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63 0.0003125444 27.9976639342
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64 0.0003086493 27.9979725835
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65 0.0002884134 27.9982609970
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66 0.0002795036 27.9985405005
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67 0.0002636326 27.9988041331
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68 0.0002046085 27.9990087417
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69 0.0001404533 27.9991491949
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70 0.0001362195 27.9992854144
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71 0.0001346697 27.9994200841
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72 0.0001143034 27.9995343875
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73 0.0001040589 27.9996384465
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74 0.0000771793 27.9997156258
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75 0.0000763597 27.9997919855
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76 0.0000756995 27.9998676850
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77 0.0000462546 27.9999139396
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78 0.0000437865 27.9999577261
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79 0.0000265543 27.9999842804
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80 0.0000157196 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 5.634544 GB ] [ VIRT MEM : 10.699963 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 312.016364 s ] [ CPU TIME: 6807.103169 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 5.634544 GB ] [ VIRT MEM : 10.699963 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 312.047662 s ] [ CPU TIME: 6809.320017 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:05:18
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