209 lines
9.1 KiB
Plaintext
209 lines
9.1 KiB
Plaintext
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Date: 22/01/2021 14:23:35
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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://172.28.1.91:41279
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[0] MPI startup(): I_MPI_DAPL_TRANSLATION_CACHE variable has been removed from the product, its value is ignored
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[0] MPI startup(): I_MPI_EXTRA_FILESYSTEM_LIST environment variable is not supported.
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[0] MPI startup(): Similar variables:
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I_MPI_EXTRA_FILESYSTEM
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I_MPI_EXTRA_FILESYSTEM_FORCE
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[0] MPI startup(): To check the list of supported variables, use the impi_info utility or refer to https://software.intel.com/en-us/mpi-library/documentation/get-started.
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.032600 GB ] [ VIRT MEM : 1.940910 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.065742 s ] [ CPU TIME: 0.079863 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.032600 GB ] [ VIRT MEM : 1.940910 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.073730 s ] [ CPU TIME: 0.080335 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.032600 GB ] [ VIRT MEM : 1.940910 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.081674 s ] [ CPU TIME: 0.081423 s ] <<<<< ..
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* mo_num 80
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.032600 GB ] [ VIRT MEM : 1.940910 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.096034 s ] [ CPU TIME: 0.082599 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034687 GB ] [ VIRT MEM : 6.660378 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.196120 s ] [ CPU TIME: 2.542712 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 : 0.034687 GB ] [ VIRT MEM : 6.660378 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.236401 s ] [ CPU TIME: 5.039289 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 8474589
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* Dimension of the psi arrays 8474589
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 738294
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* Number of unique alpha determinants 738294
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Read psi_coef 8474589 2
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 2.130863 GB ] [ VIRT MEM : 9.041393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 113.861744 s ] [ CPU TIME: 2251.020271 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 : 2.130890 GB ] [ VIRT MEM : 9.041393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 113.880793 s ] [ CPU TIME: 2252.370087 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 1.9852778054 9.9852778054
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6 1.9818144213 11.9670922267
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7 1.9803535479 13.9474457745
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8 1.9779682677 15.9254140423
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9 1.9765159052 17.9019299474
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10 1.9718384837 19.8737684311
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11 1.9640865338 21.8378549649
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12 1.9638512189 23.8017061838
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13 1.9317463501 25.7334525339
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14 1.4438100973 27.1772626312
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15 0.5401020240 27.7173646553
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16 0.0558462583 27.7732109136
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17 0.0263884065 27.7995993201
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18 0.0205393132 27.8201386333
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19 0.0164875923 27.8366262256
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20 0.0152086736 27.8518348992
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21 0.0151913100 27.8670262092
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22 0.0137870301 27.8808132393
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23 0.0129716707 27.8937849100
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24 0.0097002637 27.9034851737
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25 0.0075037280 27.9109889017
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26 0.0066874674 27.9176763691
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27 0.0061456139 27.9238219831
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28 0.0061264947 27.9299484778
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29 0.0059388600 27.9358873378
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30 0.0058521933 27.9417395311
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31 0.0052604926 27.9470000237
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32 0.0046514170 27.9516514407
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33 0.0045605753 27.9562120160
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34 0.0036910345 27.9599030505
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35 0.0030628323 27.9629658828
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36 0.0029559343 27.9659218171
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37 0.0028353753 27.9687571924
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38 0.0024627253 27.9712199178
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39 0.0024430419 27.9736629597
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40 0.0022164026 27.9758793623
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41 0.0021266183 27.9780059806
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42 0.0019196919 27.9799256725
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43 0.0016017417 27.9815274142
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44 0.0015700473 27.9830974615
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45 0.0015400426 27.9846375042
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46 0.0014314695 27.9860689736
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47 0.0012948877 27.9873638613
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48 0.0012415567 27.9886054181
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49 0.0010793132 27.9896847313
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50 0.0010367665 27.9907214978
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51 0.0009435349 27.9916650327
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52 0.0009201056 27.9925851382
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53 0.0008543925 27.9934395307
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54 0.0008348054 27.9942743361
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55 0.0007010940 27.9949754300
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56 0.0005249130 27.9955003430
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57 0.0004658710 27.9959662140
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58 0.0004562156 27.9964224296
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59 0.0003845697 27.9968069994
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60 0.0003521797 27.9971591791
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61 0.0003392181 27.9974983972
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62 0.0002905211 27.9977889182
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63 0.0002733797 27.9980622979
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64 0.0002579176 27.9983202155
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65 0.0002417198 27.9985619352
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66 0.0002227127 27.9987846479
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67 0.0002083205 27.9989929684
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68 0.0001974819 27.9991904503
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69 0.0001286443 27.9993190946
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70 0.0001239951 27.9994430897
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71 0.0001000465 27.9995431362
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72 0.0000925386 27.9996356748
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73 0.0000783782 27.9997140530
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74 0.0000630319 27.9997770849
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75 0.0000619616 27.9998390466
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76 0.0000580257 27.9998970723
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77 0.0000510490 27.9999481213
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78 0.0000206184 27.9999687397
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79 0.0000196417 27.9999883814
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80 0.0000116186 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.134777 GB ] [ VIRT MEM : 9.131481 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 113.903670 s ] [ CPU TIME: 2253.987977 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.134777 GB ] [ VIRT MEM : 9.131481 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 113.904583 s ] [ CPU TIME: 2254.052780 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:01:58
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