Date: 08/12/2020 22:01:31 =============== 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 : furan.restart Date: 08/12/2020 22:01:31 =============== 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 : furan.restart Date: 08/12/2020 22:01:31 =============== 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 : furan.restart Date: 08/12/2020 22:01:31 =============== 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 : furan.restart Date: 08/12/2020 22:01:31 =============== 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 : furan.restart Date: 08/12/2020 22:01:31 =============== 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 : furan.restart Date: 08/12/2020 22:01:31 =============== 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 : furan.restart Date: 08/12/2020 22:01:31 =============== 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 : furan.restart Date: 08/12/2020 22:01:31 =============== 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 : furan.restart Task server running : tcp://172.28.0.166:41279 Task server running : tcp://172.28.0.169:41279 Task server running : tcp://172.28.0.170:41279 Task server running : tcp://172.28.0.165:41279 Task server running : tcp://172.28.0.164:41279 Task server running : tcp://172.28.0.167:41279 Task server running : tcp://172.28.0.163:41279 Task server running : tcp://172.28.0.171:41279 Task server running : tcp://172.28.0.168:41279 MPI size: 9 * mo_num 90 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.025764 GB ] [ VIRT MEM : 5.000160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.041805 s ] [ CPU TIME: 3.397149 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.025764 GB ] [ VIRT MEM : 5.000160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056289 s ] [ CPU TIME: 4.163504 s ] <<<<< .. * N_int 2 MO map initialized: 8386560 MO map initialized: 8386560 MO map initialized: 8386560 MO map initialized: 8386560 MO map initialized: 8386560 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. MO map initialized: 8386560 MO map initialized: 8386560 MO map initialized: 8386560 .. >>>>> [ RES MEM : 0.025928 GB ] [ VIRT MEM : 5.000160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.109132 s ] [ CPU TIME: 7.154014 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.025928 GB ] [ VIRT MEM : 5.000160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.127321 s ] [ CPU TIME: 8.295321 s ] <<<<< .. AO map initialized : 10399080 AO map initialized : 10399080 AO map initialized : 10399080 AO map initialized : 10399080 AO map initialized : 10399080 AO map initialized : 10399080 AO map initialized : 10399080 AO map initialized : 10399080 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.026169 GB ] [ VIRT MEM : 5.000160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.156449 s ] [ CPU TIME: 10.096530 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.026203 GB ] [ VIRT MEM : 5.000160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.183262 s ] [ CPU TIME: 11.830943 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.026241 GB ] [ VIRT MEM : 5.000290 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.192449 s ] [ CPU TIME: 12.403636 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. MO map initialized: 8386560 .. >>>>> [ RES MEM : 0.026283 GB ] [ VIRT MEM : 5.000290 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.204449 s ] [ CPU TIME: 13.160126 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.026474 GB ] [ VIRT MEM : 5.000290 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.221002 s ] [ CPU TIME: 14.229901 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. AO map initialized : 10399080 Providing the AO integrals Providing the AO integrals Providing the AO integrals Providing the AO integrals Providing the AO integrals Providing the AO integrals Providing the AO integrals Providing the AO integrals .. >>>>> [ RES MEM : 0.026474 GB ] [ VIRT MEM : 5.000290 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.232943 s ] [ CPU TIME: 15.004877 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.027908 GB ] [ VIRT MEM : 5.144840 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.350777 s ] [ CPU TIME: 21.331062 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.028049 GB ] [ VIRT MEM : 5.144840 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.365031 s ] [ CPU TIME: 22.254513 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.028084 GB ] [ VIRT MEM : 5.144840 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.556074 s ] [ CPU TIME: 35.379164 s ] <<<<< .. .. >>>>> [ RES MEM : 0.028095 GB ] [ VIRT MEM : 5.144840 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.576408 s ] [ CPU TIME: 36.798135 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.092041 -0.317778 C 6.000000 0.000000 -1.092041 -0.317778 C 6.000000 0.000000 0.716234 0.986050 C 6.000000 0.000000 -0.716234 0.986050 O 8.000000 0.000000 0.000000 -1.132150 H 1.000000 0.000000 2.044409 -0.813693 H 1.000000 0.000000 -2.044409 -0.813693 H 1.000000 0.000000 1.371462 1.837134 H 1.000000 0.000000 -1.371462 1.837134 ================ ============ ============ ============ ============ Sorting the map Sorting the map Sorting the map Sorting the map Sorting the map Sorting the map Sorting the map Sorting the map Sorting the map AO integrals provided: Size of AO map : 64.4195499420166 MB Number of AO integrals : 5464954 cpu time : 232.614977000000 s wall time : 3.75130510330200 s ( x 62.0090796654332 ) AO -> MO integrals transformation --------------------------------- AO integrals provided: Size of AO map : 64.4195499420166 MB Number of AO integrals : 5464954 cpu time : 238.796737000000 s wall time : 3.79143095016479 s ( x 62.9832746893678 ) AO -> MO integrals transformation --------------------------------- AO integrals provided: Size of AO map : 64.4195499420166 MB Number of AO integrals : 5464954 cpu time : 238.386204000000 s wall time : 3.80836892127991 s ( x 62.5953548428506 ) AO -> MO integrals transformation --------------------------------- AO integrals provided: Size of AO map : 64.4195499420166 MB Number of AO integrals : 5464954 cpu time : 241.631174000000 s wall time : 3.83727192878723 s ( x 62.9695206605719 ) AO -> MO integrals transformation --------------------------------- AO integrals provided: Size of AO map : 64.4195499420166 MB Number of AO integrals : 5464954 cpu time : 244.035661000000 s wall time : 3.86910915374756 s ( x 63.0728292489838 ) AO -> MO integrals transformation --------------------------------- AO integrals provided: Size of AO map : 64.4195499420166 MB Number of AO integrals : 5464954 cpu time : 246.164469000000 s wall time : 3.89270687103271 s ( x 63.2373505520835 ) AO -> MO integrals transformation --------------------------------- AO integrals provided: Size of AO map : 64.4195499420166 MB Number of AO integrals : 5464954 cpu time : 248.603740000000 s wall time : 3.90391111373901 s ( x 63.6806865620199 ) AO -> MO integrals transformation --------------------------------- AO integrals provided: Size of AO map : 64.4195499420166 MB Number of AO integrals : 5464954 cpu time : 246.019085000000 s wall time : 3.90534210205078 s ( x 62.9955272985713 ) AO -> MO integrals transformation --------------------------------- AO integrals provided: Size of AO map : 64.4195499420166 MB Number of AO integrals : 5464954 cpu time : 246.924485000000 s wall time : 3.91490697860718 s ( x 63.0728868781064 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. Buffers : 25.31765 MB / core Buffers : 25.31765 MB / core Buffers : 25.31765 MB / core Buffers : 25.31765 MB / core Buffers : 25.31765 MB / core Buffers : 25.31765 MB / core Buffers : 25.31765 MB / core Buffers : 25.31765 MB / core .. >>>>> [ RES MEM : 0.104828 GB ] [ VIRT MEM : 5.279926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.219722 s ] [ CPU TIME: 262.308795 s ] <<<<< .. Buffers : 25.31765 MB / core 23.15789 % in 2.67367506027222 s 3.30056381225586 MB 23.15789 % in 2.67296004295349 s 3.45374298095703 MB 11.57895 % in 2.67932510375977 s 3.14070892333984 MB 69.47369 % in 3.88117408752441 s 123.792201995850 MB 10.52632 % in 4.03581309318542 s 124.404022216797 MB 1.052632 % in 4.08975791931152 s 123.915931701660 MB 2.105263 % in 4.09280490875244 s 124.553501129150 MB 1.052632 % in 4.11448192596436 s 123.937904357910 MB 100.0000 % in 4.17010617256165 s 123.628456115723 MB 90.52631 % in 4.21814322471619 s 125.997097015381 MB 10.52632 % in 4.22074604034424 s 124.343006134033 MB 100.0000 % in 4.22940897941589 s 123.435604095459 MB Molecular integrals provided: Size of MO map 122.970897674561 MB Number of MO integrals: 6371771 cpu time : 315.225239000000 s wall time : 5.03277492523193 s ( x 62.6344797220339 ) Molecular integrals provided: Size of MO map 122.997791290283 MB Number of MO integrals: 6375229 cpu time : 317.644864000000 s wall time : 4.94440507888794 s ( x 64.2432929608272 ) Molecular integrals provided: Size of MO map 123.097087860107 MB Number of MO integrals: 6384450 cpu time : 317.565206000000 s wall time : 4.95791387557983 s ( x 64.0521828271695 ) Molecular integrals provided: Size of MO map 124.242069244385 MB Number of MO integrals: 6399643 cpu time : 318.091321000000 s wall time : 5.11142683029175 s ( x 62.2314143508622 ) Molecular integrals provided: Size of MO map 125.844661712646 MB Number of MO integrals: 6441086 cpu time : 320.701589000000 s wall time : 5.02751588821411 s ( x 63.7892740929598 ) Molecular integrals provided: Size of MO map 123.976203918457 MB Number of MO integrals: 6386290 cpu time : 317.049793000000 s wall time : 5.05707979202271 s ( x 62.6942437214715 ) Molecular integrals provided: Size of MO map 123.569728851318 MB Number of MO integrals: 6386579 cpu time : 318.600239000000 s wall time : 4.96598482131958 s ( x 64.1565068085207 ) Molecular integrals provided: Size of MO map 122.734958648682 MB Number of MO integrals: 6376023 cpu time : 319.745064000000 s wall time : 5.00130796432495 s ( x 63.9322885694677 ) Molecular integrals provided: Size of MO map 123.269340515137 MB Number of MO integrals: 6387505 cpu time : 319.934936000000 s wall time : 4.96101784706116 s ( x 64.4897772721228 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.837997 GB ] [ VIRT MEM : 6.089275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.135292 s ] [ CPU TIME: 583.730907 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.838234 GB ] [ VIRT MEM : 6.089275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.171619 s ] [ CPU TIME: 586.303432 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.838234 GB ] [ VIRT MEM : 6.089275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.173969 s ] [ CPU TIME: 586.470658 s ] <<<<< .. * Number of virtual MOs 0 Active MOs: 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 81 82 83 84 85 86 87 88 89 90 Active MOs: 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 81 82 83 Active MOs: 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 81 82 83 Active MOs: 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 81 82 83 Active MOs: 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 81 82 83 * Number of active MOs 85 Active MOs: 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 Active MOs: 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 81 82 83 84 85 86 87 88 89 90 84 85 86 87 88 89 90 84 85 86 87 88 89 90 84 85 86 87 88 89 90 78 79 80 81 82 83 84 85 86 87 88 89 90 * Number of inactive MOs 0 84 85 86 87 88 89 90 .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 0.838234 GB ] [ VIRT MEM : 6.089275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.189677 s ] [ CPU TIME: 587.583785 s ] <<<<< .. Active MOs: 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 81 82 83 84 85 86 87 88 89 90 Active MOs: 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 81 82 83 84 85 86 87 88 89 90 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * mo_label Natural * Number of determinants 1 * Dimension of the psi arrays 41919613 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 1.150654 GB ] [ VIRT MEM : 6.401779 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.679242 s ] [ CPU TIME: 595.659174 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 1.150654 GB ] [ VIRT MEM : 6.401779 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.688203 s ] [ CPU TIME: 595.659798 s ] <<<<< .. .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.399868 GB ] [ VIRT MEM : 7.651295 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.070096 s ] [ CPU TIME: 597.032294 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 4.742531 GB ] [ VIRT MEM : 9.994576 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.978188 s ] [ CPU TIME: 612.309089 s ] <<<<< .. .. >>>>> [ RES MEM : 4.742531 GB ] [ VIRT MEM : 9.994576 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.978383 s ] [ CPU TIME: 612.309232 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 4.742531 GB ] [ VIRT MEM : 9.994576 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.978772 s ] [ CPU TIME: 612.309541 s ] <<<<< .. * Number of selectors 1 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 4.742531 GB ] [ VIRT MEM : 11.556595 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.010908 s ] [ CPU TIME: 612.311115 s ] <<<<< .. .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 4.742531 GB ] [ VIRT MEM : 11.556595 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.018635 s ] [ CPU TIME: 612.311795 s ] <<<<< .. .. >>>>> [ RES MEM : 4.742531 GB ] [ VIRT MEM : 11.556595 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.018829 s ] [ CPU TIME: 612.311928 s ] <<<<< .. * Nuclear repulsion energy 161.1082298389516 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 4.742531 GB ] [ VIRT MEM : 11.556595 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.024599 s ] [ CPU TIME: 612.312506 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 5.365528 GB ] [ VIRT MEM : 13.442467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.432384 s ] [ CPU TIME: 638.326698 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 5.365528 GB ] [ VIRT MEM : 13.442467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.457606 s ] [ CPU TIME: 638.755580 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 5.368042 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.537144 s ] [ CPU TIME: 643.422332 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 5.368042 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.550813 s ] [ CPU TIME: 644.389994 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. Providing the one-electron integrals Providing the one-electron integrals Providing the one-electron integrals Providing the one-electron integrals .. >>>>> [ RES MEM : 5.368252 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.572065 s ] [ CPU TIME: 645.835300 s ] <<<<< .. Providing the one-electron integrals Providing the one-electron integrals Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 5.368252 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.605925 s ] [ CPU TIME: 648.176245 s ] <<<<< .. * PT2 Energy denominator -228.6415303935705 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 5.368431 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.619932 s ] [ CPU TIME: 649.153761 s ] <<<<< .. .. >>>>> [ RES MEM : 5.368431 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.634444 s ] [ CPU TIME: 650.166903 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: s2_eig ] <<<<< .. Diagonalization of H using Lapack Diagonalization of H using Lapack Diagonalization of H using Lapack Diagonalization of H using Lapack Diagonalization of H using Lapack Diagonalization of H using Lapack .. >>>>> [ RES MEM : 5.368431 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.637083 s ] [ CPU TIME: 650.350689 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 5.369251 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.639354 s ] [ CPU TIME: 650.503501 s ] <<<<< .. * Energy of state 1 -228.6415303935705 * S^2 of state 1 0.000000000000000 Providing the one-electron integrals Providing the one-electron integrals .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. Diagonalization of H using Lapack Diagonalization of H using Lapack Switched to qp_run master : tcp://172.28.0.162:41279 Switched to qp_run master : tcp://172.28.0.162:41279 Switched to qp_run master : tcp://172.28.0.162:41279 Switched to qp_run master : tcp://172.28.0.162:41279 Switched to qp_run master : tcp://172.28.0.162:41279 Switched to qp_run master : tcp://172.28.0.162:41279 Switched to qp_run master : tcp://172.28.0.162:41279 Switched to qp_run master : tcp://172.28.0.162:41279 .. >>>>> [ RES MEM : 5.386669 GB ] [ VIRT MEM : 15.088318 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.662841 s ] [ CPU TIME: 652.155753 s ] <<<<< .. Switched to qp_run master : tcp://172.28.0.162:41279 davidson.00000002 * Broadcast time 6.522017002105713 .. >>>>> [ RES MEM : 5.386559 GB ] [ VIRT MEM : 16.650337 GB ] <<<<< .. .. >>>>> [ WALL TIME: 400.695302 s ] [ CPU TIME: 668.310423 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 3100701 * Number of unique alpha determinants 3138402 1 : Davidson done 5 : Davidson done 4 : Davidson done 3 : Davidson done 2 : Davidson done 6 : Davidson done 8 : Davidson done 7 : Davidson done 0 : Davidson done ---------- davidson.00000003 * Broadcast time 6.623932123184204 .. >>>>> [ RES MEM : 13.384022 GB ] [ VIRT MEM : 27.655666 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2117.512139 s ] [ CPU TIME: 111665.327678 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 3100701 * Number of unique alpha determinants 3138402 3 : Davidson done 5 : Davidson done 6 : Davidson done 2 : Davidson done 8 : Davidson done 0 : Davidson done 7 : Davidson done 4 : Davidson done 1 : Davidson done ---------- davidson.00000004 * Broadcast time 7.182302951812744 .. >>>>> [ RES MEM : 13.405678 GB ] [ VIRT MEM : 27.689819 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3813.311149 s ] [ CPU TIME: 222028.258133 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 3100701 * Number of unique alpha determinants 3138402 6 : Davidson done 5 : Davidson done 3 : Davidson done 4 : Davidson done 0 : Davidson done 7 : Davidson done 2 : Davidson done 1 : Davidson done 8 : Davidson done ---------- pt2.00000005 Using pt2-matching weight in selection Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.403179 GB ] [ VIRT MEM : 27.687866 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6011.120012 s ] [ CPU TIME: 331964.934441 s ] <<<<< .. * Number of generators 1091985 .. >>>>> [ RES MEM : 13.403179 GB ] [ VIRT MEM : 27.687866 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6011.129693 s ] [ CPU TIME: 331964.937415 s ] <<<<< .. * Number of selectors 41898323 * Broadcast time 7.618607044219971 * Target maximum memory (GB) 170 .. >>>>> [ RES MEM : 13.403263 GB ] [ VIRT MEM : 27.687866 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6012.654846 s ] [ CPU TIME: 331997.480578 s ] <<<<< .. * Number of generators 41898323 * Number of comb teeth 100 * Number of core MOs 5 * pt2_n_tasks_max 638 N_det 41919613 N_det_generators 41898323 N_det_selectors 41898323 pt2_e0_denominator -390.413628221421 pt2_stoch_istate 1 state_average_weight 1.00000000000000 Number of threads 72 Running PT2 .. >>>>> [ RES MEM : 19.024281 GB ] [ VIRT MEM : 33.309479 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6018.642185 s ] [ CPU TIME: 332003.518091 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 3100701 * Number of unique alpha determinants 3138402 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 27.535347 GB ] [ VIRT MEM : 35.743229 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6160.970952 s ] [ CPU TIME: 342204.428804 s ] <<<<< .. .. >>>>> [ RES MEM : 27.536247 GB ] [ VIRT MEM : 35.743229 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6161.137532 s ] [ CPU TIME: 342216.366877 s ] <<<<< .. * Number of selectors 41898323 8 : PT2 done ------- 6 : PT2 done ------- 0 : PT2 done ------- 1 : PT2 done ------- 7 : PT2 done ------- 3 : PT2 done ------- 2 : PT2 done ------- 5 : PT2 done ------- 4 : PT2 done ------- ---------- davidson.00000006 * Broadcast time 13.47077393531799 .. >>>>> [ RES MEM : 38.185246 GB ] [ VIRT MEM : 50.377857 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9413.363768 s ] [ CPU TIME: 518972.494268 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 4572338 * Number of unique alpha determinants 4612009 1 : Davidson done 2 : Davidson done 8 : Davidson done 0 : Davidson done 7 : Davidson done 6 : Davidson done 3 : Davidson done 4 : Davidson done 5 : Davidson done ---------- davidson.00000007 * Broadcast time 13.96566915512085 .. >>>>> [ RES MEM : 33.764263 GB ] [ VIRT MEM : 44.656357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16545.342558 s ] [ CPU TIME: 987204.673529 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 4572338 * Number of unique alpha determinants 4612009 4 : Davidson done 3 : Davidson done 5 : Davidson done 0 : Davidson done 8 : Davidson done 2 : Davidson done 6 : Davidson done 1 : Davidson done 7 : Davidson done ---------- davidson.00000008 * Broadcast time 13.75415802001953 .. >>>>> [ RES MEM : 33.783062 GB ] [ VIRT MEM : 44.694412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23619.926535 s ] [ CPU TIME: 1457006.993978 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 4572338 * Number of unique alpha determinants 4612009 5 : Davidson done 8 : Davidson done 1 : Davidson done 7 : Davidson done 0 : Davidson done 2 : Davidson done 4 : Davidson done 3 : Davidson done 6 : Davidson done ---------- davidson.00000009 * Broadcast time 13.27760410308838 .. >>>>> [ RES MEM : 33.782150 GB ] [ VIRT MEM : 44.694412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30714.539482 s ] [ CPU TIME: 1928108.642284 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 4572338 * Number of unique alpha determinants 4612009 1 : Davidson done 4 : Davidson done 2 : Davidson done 3 : Davidson done 0 : Davidson done 5 : Davidson done 6 : Davidson done 7 : Davidson done 8 : Davidson done ---------- davidson.00000010 * Broadcast time 13.74512004852295 .. >>>>> [ RES MEM : 33.783718 GB ] [ VIRT MEM : 44.694412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37828.815742 s ] [ CPU TIME: 2394585.397730 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 4572338 * Number of unique alpha determinants 4612009 5 : Davidson done 6 : Davidson done 0 : Davidson done 4 : Davidson done 7 : Davidson done 8 : Davidson done 1 : Davidson done 3 : Davidson done 2 : Davidson done ---------- davidson.00000011 * Broadcast time 14.02665114402771 .. >>>>> [ RES MEM : 33.783413 GB ] [ VIRT MEM : 44.694412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44996.482315 s ] [ CPU TIME: 2864723.232075 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 4572338 * Number of unique alpha determinants 4612009 3 : Davidson done 0 : Davidson done 2 : Davidson done 5 : Davidson done 8 : Davidson done 1 : Davidson done 6 : Davidson done 7 : Davidson done 4 : Davidson done ---------- davidson.00000012 * Broadcast time 15.02229213714600 .. >>>>> [ RES MEM : 33.782177 GB ] [ VIRT MEM : 44.694412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52172.589777 s ] [ CPU TIME: 3332300.623376 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 4572338 * Number of unique alpha determinants 4612009 0 : Davidson done 5 : Davidson done 4 : Davidson done 1 : Davidson done 8 : Davidson done 7 : Davidson done 2 : Davidson done 6 : Davidson done 3 : Davidson done ---------- davidson.00000013 * Broadcast time 13.68234610557556 .. >>>>> [ RES MEM : 33.784336 GB ] [ VIRT MEM : 44.694412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59382.173047 s ] [ CPU TIME: 3802255.883040 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 4572338 * Number of unique alpha determinants 4612009 5 : Davidson done 6 : Davidson done 7 : Davidson done 4 : Davidson done 1 : Davidson done 3 : Davidson done 8 : Davidson done 0 : Davidson done 2 : Davidson done ---------- davidson.00000014 * Broadcast time 14.51096892356873 .. >>>>> [ RES MEM : 33.778416 GB ] [ VIRT MEM : 44.688934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66616.502208 s ] [ CPU TIME: 4273597.782886 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 4572338 * Number of unique alpha determinants 4612009 8 : Davidson done 0 : Davidson done 4 : Davidson done 6 : Davidson done 3 : Davidson done 2 : Davidson done 5 : Davidson done 1 : Davidson done 7 : Davidson done ---------- davidson.00000015 * Broadcast time 13.84220695495605 .. >>>>> [ RES MEM : 33.751114 GB ] [ VIRT MEM : 44.661430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 73784.818021 s ] [ CPU TIME: 4744934.241967 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 4572338 * Number of unique alpha determinants 4612009 0 : Davidson done 7 : Davidson done 5 : Davidson done 8 : Davidson done 1 : Davidson done 3 : Davidson done 2 : Davidson done 6 : Davidson done 4 : Davidson done ---------- davidson.00000016 * Broadcast time 14.70761919021606 .. >>>>> [ RES MEM : 33.751045 GB ] [ VIRT MEM : 44.661430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80946.114522 s ] [ CPU TIME: 5215686.508126 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 4572338 * Number of unique alpha determinants 4612009 3 : Davidson done 7 : Davidson done 4 : Davidson done 1 : Davidson done 2 : Davidson done 0 : Davidson done 8 : Davidson done 6 : Davidson done 5 : Davidson done ---------- davidson.00000017 * Broadcast time 14.62246704101562 .. >>>>> [ RES MEM : 33.751156 GB ] [ VIRT MEM : 44.661430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88196.007857 s ] [ CPU TIME: 5683404.464789 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 4572338 * Number of unique alpha determinants 4612009 2 : Davidson done 7 : Davidson done 4 : Davidson done 6 : Davidson done 3 : Davidson done 8 : Davidson done 1 : Davidson done 5 : Davidson done 0 : Davidson done ---------- pt2.00000018 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 36.094547 GB ] [ VIRT MEM : 47.004692 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96356.116502 s ] [ CPU TIME: 6152000.113168 s ] <<<<< .. * Number of generators 83629162 .. >>>>> [ RES MEM : 36.094547 GB ] [ VIRT MEM : 47.004692 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96356.320824 s ] [ CPU TIME: 6152000.289787 s ] <<<<< .. * Number of selectors 83629162 * Broadcast time 28.80620002746582 .. >>>>> [ RES MEM : 36.094616 GB ] [ VIRT MEM : 47.004692 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96369.771348 s ] [ CPU TIME: 6152455.282163 s ] <<<<< .. * Number of generators 83629162 * Number of comb teeth 100 * pt2_n_tasks_max 638 N_det 83664815 N_det_generators 83629162 N_det_selectors 83629162 pt2_e0_denominator -390.421844962665 pt2_stoch_istate 1 state_average_weight 1.00000000000000 Number of threads 72 Running PT2 .. >>>>> [ RES MEM : 41.698856 GB ] [ VIRT MEM : 52.610161 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96382.185437 s ] [ CPU TIME: 6152469.803796 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 4572338 * Number of unique alpha determinants 4612009 .. >>>>> [ RES MEM : 48.095493 GB ] [ VIRT MEM : 53.330532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96651.268137 s ] [ CPU TIME: 6171701.275179 s ] <<<<< .. * Number of selectors 83629162 8 : PT2 done ------- 1 : PT2 done ------- 2 : PT2 done ------- 0 : PT2 done ------- 3 : PT2 done ------- 4 : PT2 done ------- 6 : PT2 done ------- 7 : PT2 done ------- 5 : PT2 done ------- ---------- davidson.00000019 * Broadcast time 28.92955183982849 .. >>>>> [ RES MEM : 47.267643 GB ] [ VIRT MEM : 51.713020 GB ] <<<<< .. .. >>>>> [ WALL TIME: 103819.001514 s ] [ CPU TIME: 6513087.208984 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 6747536 * Number of unique alpha determinants 6868850 7 : Davidson done 1 : Davidson done 2 : Davidson done 0 : Davidson done 8 : Davidson done 4 : Davidson done 3 : Davidson done 5 : Davidson done 6 : Davidson done ---------- davidson.00000020 * Broadcast time 28.20003414154053 .. >>>>> [ RES MEM : 64.417580 GB ] [ VIRT MEM : 75.468910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133967.319824 s ] [ CPU TIME: 8548630.143981 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 6747536 * Number of unique alpha determinants 6868850 5 : Davidson done 4 : Davidson done 7 : Davidson done 1 : Davidson done 6 : Davidson done 2 : Davidson done 8 : Davidson done 0 : Davidson done 3 : Davidson done ---------- davidson.00000021 * Broadcast time 26.88339209556580 .. >>>>> [ RES MEM : 64.435837 GB ] [ VIRT MEM : 75.502666 GB ] <<<<< .. .. >>>>> [ WALL TIME: 164397.473980 s ] [ CPU TIME: ************** s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 6747536 * Number of unique alpha determinants 6868850 1 : Davidson done 5 : Davidson done 2 : Davidson done 8 : Davidson done 3 : Davidson done 4 : Davidson done 7 : Davidson done 0 : Davidson done 6 : Davidson done ---------- davidson.00000022 * Broadcast time 26.30948805809021 .. >>>>> [ RES MEM : 64.431217 GB ] [ VIRT MEM : 75.499599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 194898.243278 s ] [ CPU TIME: ************** s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 6747536 * Number of unique alpha determinants 6868850 5 : Davidson done 8 : Davidson done 1 : Davidson done 6 : Davidson done 4 : Davidson done 2 : Davidson done 7 : Davidson done 0 : Davidson done 3 : Davidson done ---------- davidson.00000023 * Broadcast time 29.21908617019653 .. >>>>> [ RES MEM : 64.433872 GB ] [ VIRT MEM : 75.499599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 225336.581699 s ] [ CPU TIME: ************** s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 6747536 * Number of unique alpha determinants 6868850 4 : Davidson done 8 : Davidson done 7 : Davidson done 0 : Davidson done 3 : Davidson done 5 : Davidson done 6 : Davidson done 1 : Davidson done 2 : Davidson done ---------- davidson.00000024 * Broadcast time 26.68139410018921 .. >>>>> [ RES MEM : 64.433414 GB ] [ VIRT MEM : 75.499599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 255866.844441 s ] [ CPU TIME: ************** s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 6747536 * Number of unique alpha determinants 6868850 8 : Davidson done 3 : Davidson done 4 : Davidson done 1 : Davidson done 7 : Davidson done 2 : Davidson done 5 : Davidson done 6 : Davidson done 0 : Davidson done ---------- davidson.00000025 * Broadcast time 26.41703605651855 .. >>>>> [ RES MEM : 64.433296 GB ] [ VIRT MEM : 75.499599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286280.534186 s ] [ CPU TIME: ************** s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 6747536 * Number of unique alpha determinants 6868850