Date: 07/08/2020 19:01:47 =============== Quantum Package =============== Git Commit: Cleaning dft with minor bugs corrections for md_sr_pbe Git Date : Fri Aug 7 16:56:49 2020 +0200 Git SHA1 : 68c93406902aab10748e7d365afd5f8b81b74c95 EZFIO Dir : H2O_0.5 Task server running : tcp://130.120.229.139:41279 .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.014481 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000235 s ] [ CPU TIME: 0.006819 s ] <<<<< .. .. >>>>> [ IO READ: no_core_density ] <<<<< .. .. >>>>> [ RES MEM : 0.014481 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000455 s ] [ CPU TIME: 0.006978 s ] <<<<< .. * mo_num 23 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001679 s ] [ CPU TIME: 0.010546 s ] <<<<< .. * Number of inactive MOs 0 Inactive MOs: * mo_label Natural * Number of determinants 200 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.002287 s ] [ CPU TIME: 0.014938 s ] <<<<< .. * N_int 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.002615 s ] [ CPU TIME: 0.017301 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.002882 s ] [ CPU TIME: 0.019210 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.003297 s ] [ CPU TIME: 0.022205 s ] <<<<< .. Read mo_coef * Dimension of the psi arrays 100000 Read psi_det * Number of unique beta determinants 53 * Number of unique alpha determinants 53 Read psi_coef 200 1 * Number of active MOs 23 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 .. >>>>> [ IO READ: io_two_body_rdm_ab ] <<<<< .. .. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.009004 s ] [ CPU TIME: 0.065792 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.009434 s ] [ CPU TIME: 0.068957 s ] <<<<< .. MO map initialized: 38226 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.009795 s ] [ CPU TIME: 0.071646 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.010240 s ] [ CPU TIME: 0.074950 s ] <<<<< .. AO map initialized : 45150 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.010791 s ] [ CPU TIME: 0.079044 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.011150 s ] [ CPU TIME: 0.081682 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.011575 s ] [ CPU TIME: 0.084825 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.012264 s ] [ CPU TIME: 0.089821 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.012827 s ] [ CPU TIME: 0.093880 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.013470 s ] [ CPU TIME: 0.098555 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.014602 s ] [ CPU TIME: 0.107034 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.015050 s ] [ CPU TIME: 0.110297 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.022198 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.020627 s ] [ CPU TIME: 0.147570 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022198 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.028456 s ] [ CPU TIME: 0.202213 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.022198 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.028775 s ] [ CPU TIME: 0.204379 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.022198 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.051982 s ] [ CPU TIME: 0.350097 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022472 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064330 s ] [ CPU TIME: 0.436761 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ H 1.000000 0.000000 0.757200 -0.469200 H 1.000000 0.000000 -0.757200 -0.469200 O 6.000000 0.000000 0.000000 0.117300 ================ ============ ============ ============ ============ Minimal interatomic distance found: 0.9578 Angstrom Sorting the map AO integrals provided: Size of AO map : 0.250909805297852 MB Number of AO integrals : 21772 cpu time : 19.7325610000000 s wall time : 2.48228502273560 s ( x 7.94935344622665 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.024361 GB ] [ VIRT MEM : 0.847561 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.492962 s ] [ CPU TIME: 19.810740 s ] <<<<< .. Buffers : 0.4180222 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.026539 GB ] [ VIRT MEM : 0.855381 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.493227 s ] [ CPU TIME: 19.812442 s ] <<<<< .. Molecular integrals provided: Size of MO map 0.482318878173828 MB Number of MO integrals: 24025 cpu time : 0.585359999999998 s wall time : 7.425689697265625E-002 s ( x 7.88290413233327 ) Providing act_2_rdm_ab_mo Wall time to provide act_2_rdm_ab_mo 1.043796539306641E-003 * Number of core MOs 0 Core MOs: 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 MO ERF map initialized .. >>>>> [ IO READ: disk_access_mo_ijkl_r3 ] <<<<< .. .. >>>>> [ RES MEM : 0.100887 GB ] [ VIRT MEM : 1.056610 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.569942 s ] [ CPU TIME: 20.417199 s ] <<<<< .. .. >>>>> [ IO READ: disk_access_ao_ijkl_r3 ] <<<<< .. .. >>>>> [ RES MEM : 0.100887 GB ] [ VIRT MEM : 1.056610 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.570238 s ] [ CPU TIME: 20.419382 s ] <<<<< .. AO map initialized : 45150 Providing the AO ijkl_r3 integrals Sorting the map AO ijkl_r3 integrals provided: Size of AO ijkl_r3 map : 0.250909805297852 MB Number of AO ERF integrals : 21468 cpu time : 46.9648670000000 s wall time : 5.88303804397583 s ( x 7.98309761877055 ) i |+++++++++++++++++++++++-----------------------------------------| j |+++++++++++++++++++++++-----------------------------------------| k |+++++++++++++++++++++++-----------------------------------------| l |+++++++++++++++++++++++-----------------------------------------| Providing the ijkl_r3 molecular integrals Buffers : 0.4180222 MB / core Molecular ijkl_r3 integrals provided: Size of MO ijkl_r3 map 0.410640716552734 MB Number of MO ijkl_r3 integrals: 21178 cpu time : 0.541386000000003 s wall time : 6.769180297851562E-002 s ( x 7.99780735891805 ) Time to provide integral_on_top = 6.01679491996765 norm_u = 1.80993356296983 nucl_dist 1.80993356296983 dx = 1.809933562969833E-003 .. >>>>> [ IO READ: density_for_dft ] <<<<< .. .. >>>>> [ RES MEM : 0.148483 GB ] [ VIRT MEM : 1.197357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.591036 s ] [ CPU TIME: 68.483267 s ] <<<<< .. .. >>>>> [ IO READ: data_one_e_dm_alpha_mo ] <<<<< .. .. >>>>> [ RES MEM : 0.148483 GB ] [ VIRT MEM : 1.197357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.592223 s ] [ CPU TIME: 68.492289 s ] <<<<< .. .. >>>>> [ IO READ: data_one_e_dm_beta_mo ] <<<<< .. .. >>>>> [ RES MEM : 0.148483 GB ] [ VIRT MEM : 1.197357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.639920 s ] [ CPU TIME: 68.826875 s ] <<<<< .. r = 0.000000000000000E+000 -1.43090062152067 -0.886659497645941 r(1) 0.000000000000000E+000 -1.43090062152066 -0.886659497645927 integral_on_top(istate) = 1.42358675612340 Wall time: 0:00:10