2020-11-27 12:03:38 +01:00
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Date: 27/11/2020 11:24:47
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2020-11-16 08:38:49 +01:00
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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 : furan.restart
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2020-11-27 12:03:38 +01:00
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Task server running : tcp://172.28.1.105:41279
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2020-11-16 08:38:49 +01:00
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* mo_num 90
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.041016 s ] [ CPU TIME: 3.458912 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.043110 s ] [ CPU TIME: 3.575277 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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* N_int 2
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MO map initialized: 8386560
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.058781 s ] [ CPU TIME: 4.470371 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.100224 s ] [ CPU TIME: 6.896128 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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AO map initialized : 10399080
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.119073 s ] [ CPU TIME: 7.964084 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 0.019741 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.122542 s ] [ CPU TIME: 8.173022 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 0.019787 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.127116 s ] [ CPU TIME: 8.428389 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 0.019825 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.130625 s ] [ CPU TIME: 8.627159 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 0.020016 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.134222 s ] [ CPU TIME: 8.849713 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 0.020016 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.135383 s ] [ CPU TIME: 8.923627 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 0.021481 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.242564 s ] [ CPU TIME: 14.217183 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 0.021618 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.246372 s ] [ CPU TIME: 14.459557 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 0.021645 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.251043 s ] [ CPU TIME: 14.757447 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 0.021656 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.254064 s ] [ CPU TIME: 14.949518 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 1.092041 -0.317778
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C 6.000000 0.000000 -1.092041 -0.317778
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C 6.000000 0.000000 0.716234 0.986050
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C 6.000000 0.000000 -0.716234 0.986050
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O 8.000000 0.000000 0.000000 -1.132150
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H 1.000000 0.000000 2.044409 -0.813693
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H 1.000000 0.000000 -2.044409 -0.813693
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H 1.000000 0.000000 1.371462 1.837134
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H 1.000000 0.000000 -1.371462 1.837134
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 64.4195499420166 MB
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Number of AO integrals : 5464954
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2020-11-27 12:03:38 +01:00
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cpu time : 228.226933000000 s
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wall time : 3.69166088104248 s ( x 61.8222909292664 )
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2020-11-16 08:38:49 +01:00
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AO -> MO integrals transformation
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---------------------------------
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Read mo_coef
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 0.097691 GB ] [ VIRT MEM : 5.202553 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.862754 s ] [ CPU TIME: 237.495659 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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Buffers : 25.31765 MB / core
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2020-11-27 12:03:38 +01:00
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4.210526 % in 2.68689894676208 s 4.75382995605469 MB
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94.73684 % in 4.23577499389648 s 123.188030242920 MB
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2020-11-16 08:38:49 +01:00
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Molecular integrals provided:
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2020-11-27 12:03:38 +01:00
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Size of MO map 122.674114227295 MB
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Number of MO integrals: 6375173
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cpu time : 318.292252000000 s
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wall time : 4.88122892379761 s ( x 65.2074010395661 )
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 0.817348 GB ] [ VIRT MEM : 5.994259 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.921755 s ] [ CPU TIME: 569.165328 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 0.817348 GB ] [ VIRT MEM : 5.994259 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.931945 s ] [ CPU TIME: 569.166272 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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2020-11-27 12:03:38 +01:00
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* Number of determinants 41919613
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* Dimension of the psi arrays 41919613
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Read psi_coef 41919613 1
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 1.438454 GB ] [ VIRT MEM : 6.619267 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 90.042297 s ] [ CPU TIME: 1503.318889 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 1.438454 GB ] [ VIRT MEM : 6.619267 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 90.042943 s ] [ CPU TIME: 1503.319352 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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2020-11-27 12:03:38 +01:00
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Read psi_det
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 3.936794 GB ] [ VIRT MEM : 9.118298 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 391.768814 s ] [ CPU TIME: 5140.801466 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 3.936966 GB ] [ VIRT MEM : 9.118298 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 391.925261 s ] [ CPU TIME: 5150.922361 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 3.936966 GB ] [ VIRT MEM : 9.118298 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 391.926092 s ] [ CPU TIME: 5150.981233 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 5.183083 GB ] [ VIRT MEM : 10.367813 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 397.017934 s ] [ CPU TIME: 5375.210184 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 5.201714 GB ] [ VIRT MEM : 10.385426 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 397.021413 s ] [ CPU TIME: 5375.432704 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 5.201714 GB ] [ VIRT MEM : 10.385426 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 397.022232 s ] [ CPU TIME: 5375.490653 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 5.201714 GB ] [ VIRT MEM : 10.385426 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 397.023497 s ] [ CPU TIME: 5375.579630 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 5.201714 GB ] [ VIRT MEM : 10.385426 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 397.024326 s ] [ CPU TIME: 5375.638033 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 5.201714 GB ] [ VIRT MEM : 10.385426 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 397.039255 s ] [ CPU TIME: 5376.680919 s ] <<<<< ..
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Read n_states_diag
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* Number of unique beta determinants 3100701
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* Number of unique alpha determinants 3138402
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 12.433132 GB ] [ VIRT MEM : 20.124676 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 428.852670 s ] [ CPU TIME: 5938.063595 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 12.433132 GB ] [ VIRT MEM : 20.124676 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 428.853889 s ] [ CPU TIME: 5938.150632 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 12.437840 GB ] [ VIRT MEM : 20.190895 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 428.908786 s ] [ CPU TIME: 5941.968565 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 12.437840 GB ] [ VIRT MEM : 20.190895 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 428.909591 s ] [ CPU TIME: 5942.025243 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 12.438072 GB ] [ VIRT MEM : 20.190895 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 428.913510 s ] [ CPU TIME: 5942.302492 s ] <<<<< ..
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2020-11-16 08:38:49 +01:00
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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2020-11-27 12:03:38 +01:00
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.. >>>>> [ RES MEM : 12.438072 GB ] [ VIRT MEM : 20.190895 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 428.926462 s ] [ CPU TIME: 5943.216483 s ] <<<<< ..
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2020-11-26 20:15:38 +01:00
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