Date: 22/01/2021 14:23:35 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : CBD_D2h Task server running : tcp://172.28.1.91:41279 [0] MPI startup(): I_MPI_DAPL_TRANSLATION_CACHE variable has been removed from the product, its value is ignored [0] MPI startup(): I_MPI_EXTRA_FILESYSTEM_LIST environment variable is not supported. [0] MPI startup(): Similar variables: I_MPI_EXTRA_FILESYSTEM I_MPI_EXTRA_FILESYSTEM_FORCE [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. .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.032600 GB ] [ VIRT MEM : 1.940910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.065742 s ] [ CPU TIME: 0.079863 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.032600 GB ] [ VIRT MEM : 1.940910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.073730 s ] [ CPU TIME: 0.080335 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.032600 GB ] [ VIRT MEM : 1.940910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.081674 s ] [ CPU TIME: 0.081423 s ] <<<<< .. * mo_num 80 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.032600 GB ] [ VIRT MEM : 1.940910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.096034 s ] [ CPU TIME: 0.082599 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.034687 GB ] [ VIRT MEM : 6.660378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.196120 s ] [ CPU TIME: 2.542712 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.034687 GB ] [ VIRT MEM : 6.660378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.236401 s ] [ CPU TIME: 5.039289 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 8474589 * Dimension of the psi arrays 8474589 * N_int 2 Read psi_det * Number of unique beta determinants 738294 * Number of unique alpha determinants 738294 Read psi_coef 8474589 2 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.130863 GB ] [ VIRT MEM : 9.041393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 113.861744 s ] [ CPU TIME: 2251.020271 s ] <<<<< .. * Number of active MOs 76 * Number of core MOs 4 * Number of inactive MOs 0 Core MOs: 1 2 3 4 Active MOs: 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 Core, Inactive and Active MOs: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 .. >>>>> [ RES MEM : 2.130890 GB ] [ VIRT MEM : 9.041393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 113.880793 s ] [ CPU TIME: 2252.370087 s ] <<<<< .. MOs are now **Natural** Eigenvalues ----------- ======== ================ ================ MO Eigenvalue Cumulative ======== ================ ================ 1 2.0000000000 2.0000000000 2 2.0000000000 4.0000000000 3 2.0000000000 6.0000000000 4 2.0000000000 8.0000000000 5 1.9852778054 9.9852778054 6 1.9818144213 11.9670922267 7 1.9803535479 13.9474457745 8 1.9779682677 15.9254140423 9 1.9765159052 17.9019299474 10 1.9718384837 19.8737684311 11 1.9640865338 21.8378549649 12 1.9638512189 23.8017061838 13 1.9317463501 25.7334525339 14 1.4438100973 27.1772626312 15 0.5401020240 27.7173646553 16 0.0558462583 27.7732109136 17 0.0263884065 27.7995993201 18 0.0205393132 27.8201386333 19 0.0164875923 27.8366262256 20 0.0152086736 27.8518348992 21 0.0151913100 27.8670262092 22 0.0137870301 27.8808132393 23 0.0129716707 27.8937849100 24 0.0097002637 27.9034851737 25 0.0075037280 27.9109889017 26 0.0066874674 27.9176763691 27 0.0061456139 27.9238219831 28 0.0061264947 27.9299484778 29 0.0059388600 27.9358873378 30 0.0058521933 27.9417395311 31 0.0052604926 27.9470000237 32 0.0046514170 27.9516514407 33 0.0045605753 27.9562120160 34 0.0036910345 27.9599030505 35 0.0030628323 27.9629658828 36 0.0029559343 27.9659218171 37 0.0028353753 27.9687571924 38 0.0024627253 27.9712199178 39 0.0024430419 27.9736629597 40 0.0022164026 27.9758793623 41 0.0021266183 27.9780059806 42 0.0019196919 27.9799256725 43 0.0016017417 27.9815274142 44 0.0015700473 27.9830974615 45 0.0015400426 27.9846375042 46 0.0014314695 27.9860689736 47 0.0012948877 27.9873638613 48 0.0012415567 27.9886054181 49 0.0010793132 27.9896847313 50 0.0010367665 27.9907214978 51 0.0009435349 27.9916650327 52 0.0009201056 27.9925851382 53 0.0008543925 27.9934395307 54 0.0008348054 27.9942743361 55 0.0007010940 27.9949754300 56 0.0005249130 27.9955003430 57 0.0004658710 27.9959662140 58 0.0004562156 27.9964224296 59 0.0003845697 27.9968069994 60 0.0003521797 27.9971591791 61 0.0003392181 27.9974983972 62 0.0002905211 27.9977889182 63 0.0002733797 27.9980622979 64 0.0002579176 27.9983202155 65 0.0002417198 27.9985619352 66 0.0002227127 27.9987846479 67 0.0002083205 27.9989929684 68 0.0001974819 27.9991904503 69 0.0001286443 27.9993190946 70 0.0001239951 27.9994430897 71 0.0001000465 27.9995431362 72 0.0000925386 27.9996356748 73 0.0000783782 27.9997140530 74 0.0000630319 27.9997770849 75 0.0000619616 27.9998390466 76 0.0000580257 27.9998970723 77 0.0000510490 27.9999481213 78 0.0000206184 27.9999687397 79 0.0000196417 27.9999883814 80 0.0000116186 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 2.134777 GB ] [ VIRT MEM : 9.131481 GB ] <<<<< .. .. >>>>> [ WALL TIME: 113.903670 s ] [ CPU TIME: 2253.987977 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 2.134777 GB ] [ VIRT MEM : 9.131481 GB ] <<<<< .. .. >>>>> [ WALL TIME: 113.904583 s ] [ CPU TIME: 2254.052780 s ] <<<<< .. * Saved determinants 1 Wall time: 0:01:58