202 lines
8.7 KiB
Plaintext
202 lines
8.7 KiB
Plaintext
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Date: 26/02/2021 00:43:21
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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://172.28.0.238:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.019803 s ] [ CPU TIME: 0.029521 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.023267 s ] [ CPU TIME: 0.029992 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.035707 s ] [ CPU TIME: 0.030809 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: 0.047292 s ] [ CPU TIME: 0.031779 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: 0.087698 s ] [ CPU TIME: 1.006909 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: 0.109160 s ] [ CPU TIME: 2.204130 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 16272929
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* Dimension of the psi arrays 16272929
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 951752
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* Number of unique alpha determinants 2142393
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Read psi_coef 16272929 1
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 3.427734 GB ] [ VIRT MEM : 8.410698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 173.118035 s ] [ CPU TIME: 3631.214180 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 : 3.427742 GB ] [ VIRT MEM : 8.410698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 173.130348 s ] [ CPU TIME: 3632.087576 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 1.9845269088 9.9845269088
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6 1.9798109157 11.9643378245
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7 1.9797797509 13.9441175754
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8 1.9765859111 15.9207034865
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9 1.9749606467 17.8956641331
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10 1.9670512136 19.8627153468
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11 1.9670460200 21.8297613667
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12 1.9642417287 23.7940030954
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13 1.9221223817 25.7161254771
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14 0.9931040337 26.7092295108
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15 0.9930232693 27.7022527801
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16 0.0639587691 27.7662115492
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17 0.0213129863 27.7875245355
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18 0.0213027215 27.8088272570
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19 0.0182690190 27.8270962760
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20 0.0181927514 27.8452890273
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21 0.0161842774 27.8614733047
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22 0.0144712447 27.8759445494
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23 0.0144442555 27.8903888049
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24 0.0102006877 27.9005894926
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25 0.0074909293 27.9080804219
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26 0.0073997017 27.9154801236
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27 0.0063744993 27.9218546229
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28 0.0059234453 27.9277780681
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29 0.0055726383 27.9333507064
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30 0.0055497041 27.9389004105
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31 0.0051909731 27.9440913837
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32 0.0051849936 27.9492763772
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33 0.0049795356 27.9542559129
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34 0.0043922368 27.9586481497
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35 0.0032694406 27.9619175903
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36 0.0032565108 27.9651741011
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37 0.0025553663 27.9677294674
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38 0.0025103923 27.9702398597
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39 0.0025073330 27.9727471927
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40 0.0023879306 27.9751351233
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41 0.0023853160 27.9775204394
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42 0.0022433653 27.9797638047
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43 0.0016881737 27.9814519783
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44 0.0016836250 27.9831356033
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45 0.0014160981 27.9845517014
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46 0.0012193386 27.9857710400
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47 0.0012179983 27.9869890383
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48 0.0011853859 27.9881744242
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49 0.0011829128 27.9893573370
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50 0.0010707894 27.9904281265
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51 0.0010480540 27.9914761805
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52 0.0009653228 27.9924415033
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53 0.0009647055 27.9934062088
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54 0.0009339688 27.9943401776
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55 0.0007505178 27.9950906954
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56 0.0005377697 27.9956284651
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57 0.0004869452 27.9961154103
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58 0.0004195206 27.9965349308
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59 0.0004191395 27.9969540703
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60 0.0003163926 27.9972704629
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61 0.0002931209 27.9975635839
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62 0.0002566972 27.9978202811
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63 0.0002565198 27.9980768009
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64 0.0002328518 27.9983096526
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65 0.0002318232 27.9985414758
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66 0.0002289345 27.9987704103
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67 0.0002181988 27.9989886091
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68 0.0001556412 27.9991442503
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69 0.0001370350 27.9992812853
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70 0.0001223727 27.9994036580
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71 0.0001223184 27.9995259764
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72 0.0000914633 27.9996174397
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73 0.0000875625 27.9997050022
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74 0.0000714626 27.9997764649
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75 0.0000710431 27.9998475080
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76 0.0000670030 27.9999145110
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77 0.0000279310 27.9999424419
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78 0.0000276874 27.9999701293
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79 0.0000187837 27.9999889131
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80 0.0000110869 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 3.430065 GB ] [ VIRT MEM : 8.496826 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 173.152532 s ] [ CPU TIME: 3633.654866 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.430065 GB ] [ VIRT MEM : 8.496826 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 173.153382 s ] [ CPU TIME: 3633.715428 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:02:58
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