202 lines
8.7 KiB
Plaintext
202 lines
8.7 KiB
Plaintext
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Date: 25/02/2021 22:02:53
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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_CASPT2
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Task server running : tcp://172.28.0.240:41279
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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: 0.039923 s ] [ CPU TIME: 0.030770 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: 0.057137 s ] [ CPU TIME: 0.031269 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: 0.067217 s ] [ CPU TIME: 0.031994 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: 0.084197 s ] [ CPU TIME: 0.032928 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.233568 s ] [ CPU TIME: 7.646572 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 : 0.019436 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.256381 s ] [ CPU TIME: 9.217627 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 10810754
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* Dimension of the psi arrays 10810754
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 983652
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* Number of unique alpha determinants 983652
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Read psi_coef 10810754 1
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 2.293747 GB ] [ VIRT MEM : 7.317924 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 120.440890 s ] [ CPU TIME: 2547.370612 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 : 2.293812 GB ] [ VIRT MEM : 7.317924 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 120.451562 s ] [ CPU TIME: 2548.128053 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 1.9846620570 9.9846620570
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6 1.9814435654 11.9661056224
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7 1.9795835412 13.9456891636
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8 1.9773314351 15.9230205987
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9 1.9755095747 17.8985301734
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10 1.9703441406 19.8688743140
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11 1.9629236024 21.8317979164
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12 1.9627177689 23.7945156853
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13 1.9273072187 25.7218229040
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14 1.8512876051 27.5731105092
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15 0.1336434554 27.7067539646
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16 0.0612103842 27.7679643489
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17 0.0267775999 27.7947419488
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18 0.0207358732 27.8154778220
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19 0.0179257445 27.8334035665
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20 0.0166234300 27.8500269965
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21 0.0157951690 27.8658221655
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22 0.0143171476 27.8801393130
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23 0.0135315070 27.8936708200
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24 0.0101567348 27.9038275548
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25 0.0075726655 27.9114002203
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26 0.0069691531 27.9183693734
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27 0.0068159131 27.9251852865
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28 0.0064162868 27.9316015732
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29 0.0060536346 27.9376552078
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30 0.0056123366 27.9432675444
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31 0.0047329195 27.9480004639
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32 0.0045797091 27.9525801730
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33 0.0034077239 27.9559878968
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34 0.0032677553 27.9592556522
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35 0.0029929710 27.9622486232
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36 0.0029724620 27.9652210852
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37 0.0029520608 27.9681731460
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38 0.0025304440 27.9707035900
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39 0.0025185461 27.9732221361
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40 0.0022602936 27.9754824298
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41 0.0021309574 27.9776133872
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42 0.0017894642 27.9794028513
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43 0.0016258906 27.9810287420
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44 0.0016215325 27.9826502745
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45 0.0015714377 27.9842217122
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46 0.0014907411 27.9857124534
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47 0.0012827231 27.9869951765
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48 0.0012642535 27.9882594300
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49 0.0010489739 27.9893084039
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50 0.0009794472 27.9902878511
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51 0.0009538613 27.9912417123
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52 0.0009484662 27.9921901785
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53 0.0008767732 27.9930669517
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54 0.0008726994 27.9939396512
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55 0.0007043836 27.9946440347
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56 0.0005362245 27.9951802592
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57 0.0004948880 27.9956751473
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58 0.0004591142 27.9961342615
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59 0.0004061197 27.9965403812
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60 0.0003763009 27.9969166821
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61 0.0003619346 27.9972786167
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62 0.0003213885 27.9976000052
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63 0.0002941477 27.9978941529
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64 0.0002839846 27.9981781375
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65 0.0002477560 27.9984258936
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66 0.0002282308 27.9986541244
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67 0.0002137587 27.9988678831
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68 0.0001955372 27.9990634203
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69 0.0001480655 27.9992114858
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70 0.0001339156 27.9993454013
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71 0.0001146955 27.9994600969
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72 0.0000981871 27.9995582840
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73 0.0000968872 27.9996551712
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74 0.0000781105 27.9997332817
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75 0.0000738822 27.9998071638
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76 0.0000702185 27.9998773823
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77 0.0000639307 27.9999413131
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78 0.0000232498 27.9999645629
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79 0.0000207997 27.9999853626
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80 0.0000146374 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.299568 GB ] [ VIRT MEM : 7.404053 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 120.476157 s ] [ CPU TIME: 2549.868192 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.299568 GB ] [ VIRT MEM : 7.404053 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 120.477081 s ] [ CPU TIME: 2549.933799 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:02:06
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