202 lines
8.7 KiB
Plaintext
202 lines
8.7 KiB
Plaintext
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Date: 24/01/2021 04:10:24
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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://172.28.1.60:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.024784 s ] [ CPU TIME: 0.031647 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.032335 s ] [ CPU TIME: 0.032493 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.043083 s ] [ CPU TIME: 0.033315 s ] <<<<< ..
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* mo_num 80
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.052417 s ] [ CPU TIME: 0.034488 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.097478 s ] [ CPU TIME: 1.806049 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 : 0.019417 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.120998 s ] [ CPU TIME: 3.258278 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 21594617
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* Dimension of the psi arrays 21594617
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 1590660
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* Number of unique alpha determinants 1590660
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Read psi_coef 21594617 2
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 5.342304 GB ] [ VIRT MEM : 10.331730 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 289.722367 s ] [ CPU TIME: 6431.567182 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 : 5.342331 GB ] [ VIRT MEM : 10.331730 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 289.736800 s ] [ CPU TIME: 6432.590585 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 1.9851045983 9.9851045983
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6 1.9814167074 11.9665213057
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7 1.9798971616 13.9464184673
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8 1.9774121125 15.9238305798
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9 1.9756694070 17.8994999868
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10 1.9704796507 19.8699796376
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11 1.9603078942 21.8302875318
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12 1.9595584622 23.7898459939
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13 1.9439646669 25.7338106608
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14 1.4359542490 27.1697649098
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15 0.5441684373 27.7139333472
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16 0.0416714470 27.7556047941
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17 0.0305032882 27.7861080823
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18 0.0228527269 27.8089608092
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19 0.0174151978 27.8263760069
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20 0.0161906044 27.8425666113
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21 0.0154384016 27.8580050129
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22 0.0140489978 27.8720540107
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23 0.0132347286 27.8852887392
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24 0.0101943304 27.8954830697
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25 0.0100267903 27.9055098600
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26 0.0077354298 27.9132452898
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27 0.0069072206 27.9201525105
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28 0.0066208280 27.9267733384
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29 0.0065471377 27.9333204761
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30 0.0061187643 27.9394392404
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31 0.0054234835 27.9448627239
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32 0.0048242868 27.9496870107
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33 0.0047496562 27.9544366669
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34 0.0038544004 27.9582910672
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35 0.0032700899 27.9615611572
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36 0.0030168767 27.9645780339
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37 0.0028768271 27.9674548610
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38 0.0025344997 27.9699893607
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39 0.0025112708 27.9725006315
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40 0.0022389641 27.9747395956
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41 0.0020444925 27.9767840882
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42 0.0019358058 27.9787198940
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43 0.0016651451 27.9803850391
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44 0.0016514554 27.9820364944
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45 0.0015645376 27.9836010321
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46 0.0014619546 27.9850629867
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47 0.0013291422 27.9863921289
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48 0.0012930005 27.9876851295
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49 0.0012589892 27.9889441187
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50 0.0010286154 27.9899727341
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51 0.0009613886 27.9909341227
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52 0.0009338264 27.9918679491
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53 0.0008673363 27.9927352853
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54 0.0008529633 27.9935882486
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55 0.0006431685 27.9942314171
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56 0.0006184545 27.9948498716
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57 0.0005324874 27.9953823589
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58 0.0004843947 27.9958667537
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59 0.0004518542 27.9963186079
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60 0.0003716263 27.9966902342
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61 0.0003261798 27.9970164141
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62 0.0003257576 27.9973421716
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63 0.0003101487 27.9976523203
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64 0.0002913834 27.9979437037
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65 0.0002886929 27.9982323966
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66 0.0002722190 27.9985046156
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67 0.0002468843 27.9987514999
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68 0.0002269770 27.9989784769
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69 0.0001542845 27.9991327614
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70 0.0001365017 27.9992692631
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71 0.0001361069 27.9994053700
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72 0.0001286400 27.9995340100
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73 0.0001008260 27.9996348360
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74 0.0000818727 27.9997167087
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75 0.0000791835 27.9997958922
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76 0.0000691567 27.9998650489
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77 0.0000654661 27.9999305149
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78 0.0000278478 27.9999583628
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79 0.0000263724 27.9999847352
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80 0.0000152648 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 5.346642 GB ] [ VIRT MEM : 10.417858 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 289.758970 s ] [ CPU TIME: 6434.158642 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 5.346642 GB ] [ VIRT MEM : 10.417858 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 289.759851 s ] [ CPU TIME: 6434.221241 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:04:55
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