530 lines
23 KiB
Plaintext
530 lines
23 KiB
Plaintext
Date: 08/12/2020 10:15:43
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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 : benzene.restart
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Task server running : tcp://172.28.1.116:41279
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* mo_num 114
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.042016 s ] [ CPU TIME: 6.683384 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.049526 s ] [ CPU TIME: 7.214787 s ] <<<<< ..
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* N_int 2
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MO map initialized: 21487290
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.066835 s ] [ CPU TIME: 8.439598 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077590 s ] [ CPU TIME: 9.200873 s ] <<<<< ..
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AO map initialized : 26357430
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.099511 s ] [ CPU TIME: 10.703372 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.103145 s ] [ CPU TIME: 10.949333 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019989 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.108299 s ] [ CPU TIME: 11.281667 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.112513 s ] [ CPU TIME: 11.552249 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.128645 s ] [ CPU TIME: 12.671094 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.130000 s ] [ CPU TIME: 12.766412 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021698 GB ] [ VIRT MEM : 5.074409 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.244363 s ] [ CPU TIME: 18.689018 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021835 GB ] [ VIRT MEM : 5.074409 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.248054 s ] [ CPU TIME: 18.934513 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021862 GB ] [ VIRT MEM : 5.074409 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.284187 s ] [ CPU TIME: 21.384225 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021873 GB ] [ VIRT MEM : 5.074409 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.287413 s ] [ CPU TIME: 21.604672 s ] <<<<< ..
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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 1.392503 0.000000
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C 6.000000 -1.205943 0.696252 0.000000
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C 6.000000 -1.205943 -0.696252 0.000000
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C 6.000000 0.000000 -1.392503 0.000000
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C 6.000000 1.205943 -0.696252 0.000000
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C 6.000000 1.205943 0.696252 0.000000
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H 1.000000 -2.141717 1.236521 0.000000
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H 1.000000 -2.141717 -1.236521 0.000000
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H 1.000000 0.000000 -2.473042 0.000000
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H 1.000000 2.141717 -1.236521 0.000000
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H 1.000000 2.141717 1.236521 0.000000
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H 1.000000 0.000000 2.473042 0.000000
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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 : 160.661808013916 MB
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Number of AO integrals : 13722502
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cpu time : 535.123019000000 s
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wall time : 8.54343104362488 s ( x 62.6356104786858 )
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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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.. >>>>> [ RES MEM : 0.177013 GB ] [ VIRT MEM : 5.308308 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.716167 s ] [ CPU TIME: 548.329129 s ] <<<<< ..
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Buffers : 51.06487 MB / core
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5.833333 % in 6.14812111854553 s 292.056533813477 MB
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Molecular integrals provided:
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Size of MO map 285.538722991943 MB
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Number of MO integrals: 14850644
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cpu time : 505.234701000000 s
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wall time : 8.97990202903748 s ( x 56.2628299692212 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 1.111526 GB ] [ VIRT MEM : 6.305401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.664962 s ] [ CPU TIME: 1053.931001 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 1.111526 GB ] [ VIRT MEM : 6.305401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.680312 s ] [ CPU TIME: 1055.018774 s ] <<<<< ..
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* Number of determinants 83885883
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* Dimension of the psi arrays 83885883
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Read psi_coef 83885883 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 2.357986 GB ] [ VIRT MEM : 7.555408 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 154.134571 s ] [ CPU TIME: 2577.847936 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 2.357986 GB ] [ VIRT MEM : 7.555408 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 154.135209 s ] [ CPU TIME: 2577.848406 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 7.359089 GB ] [ VIRT MEM : 12.555416 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 674.590914 s ] [ CPU TIME: 8161.218351 s ] <<<<< ..
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.. >>>>> [ RES MEM : 7.359161 GB ] [ VIRT MEM : 12.555416 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 674.704745 s ] [ CPU TIME: 8163.988026 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 7.359161 GB ] [ VIRT MEM : 12.555416 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 674.705563 s ] [ CPU TIME: 8164.042440 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 9.857723 GB ] [ VIRT MEM : 15.055420 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 682.433887 s ] [ CPU TIME: 8398.770635 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 9.877110 GB ] [ VIRT MEM : 15.078903 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 682.437359 s ] [ CPU TIME: 8398.990754 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 9.877110 GB ] [ VIRT MEM : 15.078903 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 682.438172 s ] [ CPU TIME: 8399.049016 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 9.877110 GB ] [ VIRT MEM : 15.078903 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 682.456976 s ] [ CPU TIME: 8400.381333 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 9.877110 GB ] [ VIRT MEM : 15.078903 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 682.457798 s ] [ CPU TIME: 8400.440323 s ] <<<<< ..
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.. >>>>> [ RES MEM : 9.877110 GB ] [ VIRT MEM : 15.078903 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 682.496486 s ] [ CPU TIME: 8403.180531 s ] <<<<< ..
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Read n_states_diag
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* Number of unique beta determinants 5326600
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* Number of unique alpha determinants 5444874
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 24.327782 GB ] [ VIRT MEM : 34.541157 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 746.441010 s ] [ CPU TIME: 9270.266692 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 24.327782 GB ] [ VIRT MEM : 34.541157 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 746.471183 s ] [ CPU TIME: 9270.267633 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 24.329220 GB ] [ VIRT MEM : 34.607376 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 746.528415 s ] [ CPU TIME: 9274.252486 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 24.329220 GB ] [ VIRT MEM : 34.607376 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 746.529260 s ] [ CPU TIME: 9274.311511 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 24.329414 GB ] [ VIRT MEM : 34.607376 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 746.550702 s ] [ CPU TIME: 9275.806398 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 24.329414 GB ] [ VIRT MEM : 34.607376 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 746.582892 s ] [ CPU TIME: 9278.053354 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 27.845730 GB ] [ VIRT MEM : 40.757641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 74243.014114 s ] [ CPU TIME: 4962172.946686 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 27.845730 GB ] [ VIRT MEM : 40.757641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 74243.038701 s ] [ CPU TIME: 4962172.947593 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 27.845730 GB ] [ VIRT MEM : 40.757641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 74243.099322 s ] [ CPU TIME: 4962172.949069 s ] <<<<< ..
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.. >>>>> [ RES MEM : 27.845730 GB ] [ VIRT MEM : 40.757641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 74243.099596 s ] [ CPU TIME: 4962172.949283 s ] <<<<< ..
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* Nuclear repulsion energy 203.8798185608473
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 27.845730 GB ] [ VIRT MEM : 40.757641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 74243.155612 s ] [ CPU TIME: 4962172.950899 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 32.533501 GB ] [ VIRT MEM : 45.445160 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 74247.860257 s ] [ CPU TIME: 4962228.944490 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 32.533501 GB ] [ VIRT MEM : 45.445160 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 74247.886060 s ] [ CPU TIME: 4962228.945384 s ] <<<<< ..
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* Target maximum memory (GB) 170
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 32.533501 GB ] [ VIRT MEM : 45.445160 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 74247.906669 s ] [ CPU TIME: 4962228.946587 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 35.033573 GB ] [ VIRT MEM : 47.945164 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 74249.801654 s ] [ CPU TIME: 4962230.816950 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 35.649754 GB ] [ VIRT MEM : 48.570168 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 74252.327325 s ] [ CPU TIME: 4962412.018984 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 35.649754 GB ] [ VIRT MEM : 48.570168 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 74252.404246 s ] [ CPU TIME: 4962417.468489 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 35.649754 GB ] [ VIRT MEM : 48.570168 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 74252.433077 s ] [ CPU TIME: 4962419.510759 s ] <<<<< ..
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.. >>>>> [ RES MEM : 35.649754 GB ] [ VIRT MEM : 48.570168 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 74252.433451 s ] [ CPU TIME: 4962419.537858 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 1
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* Number of states in diagonalization 4
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* Number of determinants 83885883
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* Number of threads for diagonalization 72
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* Memory(Gb) 127.3348661921918
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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1 -231.4470582579 0.008837 0.347E-09
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2 -231.4470582593 0.008837 0.119E-09
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3 -231.4470582599 0.008837 0.362E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 90.656433 GB ] [ VIRT MEM : 144.868393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 297157.740740 s ] [ CPU TIME: ************** s ] <<<<< ..
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.. >>>>> [ RES MEM : 35.031628 GB ] [ VIRT MEM : 47.993374 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 297162.666734 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Energy of state 1 -231.4470582599289
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* S^2 of state 1 0.8837331136182777E-02
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* Saved determinants 83885883
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--------------------------------------------------------------------------------
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 31.903133 GB ] [ VIRT MEM : 44.865395 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 298065.519884 s ] [ CPU TIME: ************** s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 31.903133 GB ] [ VIRT MEM : 44.865395 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 298065.559527 s ] [ CPU TIME: ************** s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 27.871155 GB ] [ VIRT MEM : 33.691170 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 298104.745722 s ] [ CPU TIME: ************** s ] <<<<< ..
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.. >>>>> [ RES MEM : 27.871155 GB ] [ VIRT MEM : 33.691170 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 298104.774171 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Number of generators 83862055
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.. >>>>> [ RES MEM : 27.871155 GB ] [ VIRT MEM : 33.691170 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 298104.960183 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Number of selectors 83862055
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* Number of comb teeth 100
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* Number of core MOs 6
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* pt2_n_tasks_max 870
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* PT2 Energy denominator -231.4470582599289
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.. >>>>> [ RES MEM : 50.370701 GB ] [ VIRT MEM : 56.193989 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 298166.418114 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Number of generators 83862055
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.. >>>>> [ RES MEM : 50.370701 GB ] [ VIRT MEM : 56.193989 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 298166.598700 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Number of selectors 83862055
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* Number of comb teeth 100
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* pt2_n_tasks_max 870
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* Number of tasks 84631024
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* Number of fragmented tasks 13016
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* Number of threads for PT2 72
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* Memory (Gb) 49.48220249954611
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========== ================= =========== =============== =============== =================
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Samples Energy Stat. Err Variance Norm Seconds
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========== ================= =========== =============== =============== =================
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* Number of virtual MOs 0
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* Number of active MOs 108
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Active MOs:
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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 81 82 83 84
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85 86 87 88 89 90
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91 92 93 94 95 96
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97 98 99 100 101 102
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103 104 105 106 107 108
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|
109 110 111 112 113 114
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 82.706699 GB ] [ VIRT MEM : 88.562393 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 298454.134382 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
3 -231.5206017731 0.655E-04 0.5609982584 0.0099159224 9003.7017
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 52.412289 GB ] [ VIRT MEM : 57.543438 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 307706.493052 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of generators 83862055
|
|
|
|
.. >>>>> [ RES MEM : 52.412289 GB ] [ VIRT MEM : 57.543438 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 307706.674274 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of selectors 83862055
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 870
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9087032923837770
|
|
|
|
Summary at N_det = 83885883
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -231.44705826
|
|
# PT2 -0.07354351 0.00006546
|
|
# rPT2 -0.07282142 0.00006482
|
|
#
|
|
# E+PT2 -231.52060177 0.00006546
|
|
# E+rPT2 -231.51987968 0.00006482
|
|
# ============ =============================
|
|
|
|
N_det = 83885883
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 8.837331136182777E-003
|
|
E = -231.447058259929
|
|
Variance = 0.560998258355268
|
|
PT norm = 9.957872451166573E-002
|
|
PT2 = -7.354351314118623E-002
|
|
rPT2 = -7.282142157755905E-002
|
|
E+PT2 = -231.520601773070 +/- 6.546220437032755E-005
|
|
E+rPT2 = -231.519879681506 +/- 6.481945964012265E-005
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.355495 GB ] [ VIRT MEM : 57.490040 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 307753.464709 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
Energy components
|
|
=================
|
|
|
|
Vnn : Nucleus-Nucleus potential energy
|
|
Ven : Electron-Nucleus potential energy
|
|
Vee : Electron-Electron potential energy
|
|
Vecp : Potential energy of the pseudo-potentials
|
|
T : Electronic kinetic energy
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 203.879818560847
|
|
Ven = -945.253598960833
|
|
Vee = 278.687296886056
|
|
Vecp = 0.000000000000000E+000
|
|
T = 231.239425254001
|
|
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.352043 GB ] [ VIRT MEM : 57.486305 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 309467.276562 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.352043 GB ] [ VIRT MEM : 57.486305 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 309467.324250 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.352051 GB ] [ VIRT MEM : 57.486305 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 309467.408248 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.352051 GB ] [ VIRT MEM : 57.486305 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 309467.580350 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of unique beta determinants 13494337
|
|
* Number of unique alpha determinants 13838024
|
|
|
|
.. >>>>> [ RES MEM : 78.611374 GB ] [ VIRT MEM : 84.003284 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 624952.792379 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 167750559
|
|
* Number of threads for diagonalization 64
|
|
* Memory(Gb) 91.33614299073815
|
|
Using swap space to reduce RAM
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -231.4469531055 0.008873 0.467E-03
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 117.648800 GB ] [ VIRT MEM : 138.695381 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 894540.259357 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
Program exited with code 174.
|
|
Wall time: 248:29:17
|
|
|