650 lines
31 KiB
Plaintext
650 lines
31 KiB
Plaintext
Master : irene4162
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Slaves : irene5564,irene6288,irene5441,irene4762,irene4279,irene5571,irene5442,irene6290,irene5443
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Warning:
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Two-electron integrals were not saved to disk in a previous run.
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If the 4-index transformation takes time, you may consider
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killing this job and running
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qp_run four_idx_transform pyridine_opt
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 26/06/2021 19:23:51
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' into dev
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Git Date : Sat Jun 19 00:36:08 2021 +0200
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Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
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EZFIO Dir : pyridine_opt
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Task server running : tcp://10.131.0.201:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000434 s ] [ CPU TIME: 0.040676 s ] <<<<< ..
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* mo_num 109
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MO map initialized: 17973010
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018856 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.079845 s ] [ CPU TIME: 0.250780 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019073 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.094499 s ] [ CPU TIME: 2.112037 s ] <<<<< ..
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* N_int 2
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019073 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.110102 s ] [ CPU TIME: 4.093532 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019073 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.123745 s ] [ CPU TIME: 5.826885 s ] <<<<< ..
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AO map initialized : 22247785
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.135145 s ] [ CPU TIME: 7.269884 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.136088 s ] [ CPU TIME: 7.389805 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.142314 s ] [ CPU TIME: 8.156201 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.143130 s ] [ CPU TIME: 8.260201 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.166826 s ] [ CPU TIME: 11.207379 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.184643 s ] [ CPU TIME: 13.418207 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.186304 s ] [ CPU TIME: 13.629921 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.195128 s ] [ CPU TIME: 14.741745 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022194 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.267196 s ] [ CPU TIME: 20.029261 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022415 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.270034 s ] [ CPU TIME: 20.395053 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022476 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.286577 s ] [ CPU TIME: 22.497122 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022480 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.290674 s ] [ CPU TIME: 23.018220 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022503 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.298322 s ] [ CPU TIME: 23.990113 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 0.000000 -1.409999
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C 6.000000 0.000000 1.193268 -0.698884
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C 6.000000 0.000000 -1.193268 -0.698884
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C 6.000000 0.000000 1.139840 0.691474
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C 6.000000 0.000000 -1.139840 0.691474
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N 7.000000 0.000000 0.000000 1.390566
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H 1.000000 0.000000 0.000000 -2.490528
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H 1.000000 0.000000 2.147235 -1.204542
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H 1.000000 0.000000 -2.147235 -1.204542
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H 1.000000 0.000000 2.053520 1.271833
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H 1.000000 0.000000 -2.053520 1.271833
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0797 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 137.946691513062 MB
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Number of AO integrals : 11682772
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cpu time : 393.589189000000 s
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wall time : 3.53669691085815 s ( x 111.287226166208 )
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AO -> MO integrals transformation
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---------------------------------
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.181347 GB ] [ VIRT MEM : 9.018051 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.662124 s ] [ CPU TIME: 399.461984 s ] <<<<< ..
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Read mo_coef
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Buffers : 44.88361 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 1.301403 GB ] [ VIRT MEM : 13.273418 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.761840 s ] [ CPU TIME: 409.877337 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 1.301403 GB ] [ VIRT MEM : 13.273418 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.762574 s ] [ CPU TIME: 409.975316 s ] <<<<< ..
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54.78261 % in 4.08516788482666 s 342.814769744873 MB
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Molecular integrals provided:
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Size of MO map 342.814559936523 MB
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Number of MO integrals: 17970697
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cpu time : 503.381193000000 s
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wall time : 5.11565208435059 s ( x 98.4002009323319 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.263950 GB ] [ VIRT MEM : 10.115261 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.778891 s ] [ CPU TIME: 903.137103 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 1.263950 GB ] [ VIRT MEM : 10.115261 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.780578 s ] [ CPU TIME: 903.351910 s ] <<<<< ..
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* mo_label MCSCF
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* Number of determinants 83886080
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.263950 GB ] [ VIRT MEM : 10.115261 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.824351 s ] [ CPU TIME: 908.909214 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.264004 GB ] [ VIRT MEM : 10.115261 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.827297 s ] [ CPU TIME: 909.284484 s ] <<<<< ..
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* Dimension of the psi arrays 83886080
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Starting slaves
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 6.269852 GB ] [ VIRT MEM : 15.116245 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 340.554937 s ] [ CPU TIME: 3881.108035 s ] <<<<< ..
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Read psi_coef 83886080 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 7.520546 GB ] [ VIRT MEM : 16.367229 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 435.362419 s ] [ CPU TIME: 4780.144307 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 7.520546 GB ] [ VIRT MEM : 16.367229 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 435.362996 s ] [ CPU TIME: 4780.144630 s ] <<<<< ..
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.. >>>>> [ RES MEM : 7.520546 GB ] [ VIRT MEM : 16.367229 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 435.365519 s ] [ CPU TIME: 4780.144892 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 3331104
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* Number of unique beta determinants 3331736
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 21.283405 GB ] [ VIRT MEM : 35.887436 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 531.262979 s ] [ CPU TIME: 9025.938775 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 21.283405 GB ] [ VIRT MEM : 35.887436 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 531.264006 s ] [ CPU TIME: 9026.054736 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 21.283405 GB ] [ VIRT MEM : 35.887436 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 531.265732 s ] [ CPU TIME: 9026.241214 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 21.294430 GB ] [ VIRT MEM : 35.942921 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 531.496591 s ] [ CPU TIME: 9055.612099 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 21.294430 GB ] [ VIRT MEM : 35.942921 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 531.497546 s ] [ CPU TIME: 9055.735183 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 21.297409 GB ] [ VIRT MEM : 35.942921 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 531.669475 s ] [ CPU TIME: 9077.697404 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 20.729370 GB ] [ VIRT MEM : 30.452118 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5588.134872 s ] [ CPU TIME: 15156.414671 s ] <<<<< ..
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.. >>>>> [ RES MEM : 20.729370 GB ] [ VIRT MEM : 30.452118 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5588.135048 s ] [ CPU TIME: 15156.414816 s ] <<<<< ..
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* Nuclear repulsion energy 206.5219775698413
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 20.729370 GB ] [ VIRT MEM : 30.452118 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5588.143786 s ] [ CPU TIME: 15156.415320 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 25.417591 GB ] [ VIRT MEM : 35.142078 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5592.502661 s ] [ CPU TIME: 15185.785915 s ] <<<<< ..
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.. >>>>> [ RES MEM : 25.420673 GB ] [ VIRT MEM : 35.142212 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5592.586458 s ] [ CPU TIME: 15191.052696 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5609.365196 s ] [ CPU TIME: 15358.590898 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5609.387296 s ] [ CPU TIME: 15358.591328 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5609.408635 s ] [ CPU TIME: 15358.591749 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5609.419281 s ] [ CPU TIME: 15358.592076 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5609.433791 s ] [ CPU TIME: 15358.592399 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5609.448610 s ] [ CPU TIME: 15358.592735 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5609.462606 s ] [ CPU TIME: 15358.593063 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5609.471079 s ] [ CPU TIME: 15358.593396 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: csf_based ] <<<<< ..
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.. >>>>> [ RES MEM : 27.885845 GB ] [ VIRT MEM : 37.539921 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5609.491876 s ] [ CPU TIME: 15361.112518 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 27.885845 GB ] [ VIRT MEM : 37.539921 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5609.500784 s ] [ CPU TIME: 15362.247035 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 27.885845 GB ] [ VIRT MEM : 37.539921 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5609.510296 s ] [ CPU TIME: 15363.455338 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 30.385895 GB ] [ VIRT MEM : 40.040413 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5610.273831 s ] [ CPU TIME: 15385.185830 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 31.008621 GB ] [ VIRT MEM : 40.665905 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5611.172421 s ] [ CPU TIME: 15500.096986 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 31.008621 GB ] [ VIRT MEM : 40.665905 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5611.182108 s ] [ CPU TIME: 15501.330698 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 31.008621 GB ] [ VIRT MEM : 40.665905 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5611.202453 s ] [ CPU TIME: 15503.914003 s ] <<<<< ..
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.. >>>>> [ RES MEM : 31.008621 GB ] [ VIRT MEM : 40.665905 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5611.202682 s ] [ CPU TIME: 15503.947053 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 83886080
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* Number of threads for diagonalization 128
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* Memory(Gb) 134.9882060326636
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -247.5477116628 0.002647 0.110E-02
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1 -247.5550544399 0.002229 0.342E-04
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2 -247.5551791136 0.002237 0.512E-05
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3 -247.5551973812 0.002246 0.121E-05
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4 -247.5552031683 0.002246 0.343E-06
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5 -247.5552046611 0.002244 0.961E-07
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6 -247.5552050601 0.002243 0.293E-07
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7 -247.5552051863 0.002244 0.922E-08
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8 -247.5552052237 0.002244 0.268E-08
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9 -247.5552052344 0.002244 0.760E-09
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10 -247.5552052375 0.002244 0.211E-09
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11 -247.5552052383 0.002244 0.617E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 122.364685 GB ] [ VIRT MEM : 145.846344 GB ] <<<<< ..
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|
.. >>>>> [ WALL TIME: 52123.862581 s ] [ CPU TIME: 91067.520380 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 30.489788 GB ] [ VIRT MEM : 42.718884 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 52131.869237 s ] [ CPU TIME: 91075.487213 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -247.5552052383252
|
|
* S^2 of state 1 0.2243634955337092E-02
|
|
* Saved determinants 83886080
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 27.357765 GB ] [ VIRT MEM : 39.593594 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 52709.255987 s ] [ CPU TIME: 94724.599689 s ] <<<<< ..
|
|
|
|
* Number of generators 83885787
|
|
* Number of comb teeth 100
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.773296 GB ] [ VIRT MEM : 42.982761 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 52712.255650 s ] [ CPU TIME: 94731.024799 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.403519 GB ] [ VIRT MEM : 43.608253 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 52713.162661 s ] [ CPU TIME: 94846.954400 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.403519 GB ] [ VIRT MEM : 43.608253 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 52713.174614 s ] [ CPU TIME: 94848.361674 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 31.380554 GB ] [ VIRT MEM : 43.551922 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 52764.833862 s ] [ CPU TIME: 95475.540579 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885787
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 42.646931 GB ] [ VIRT MEM : 54.803413 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 52770.752220 s ] [ CPU TIME: 95510.191487 s ] <<<<< ..
|
|
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -247.5552052383252
|
|
|
|
.. >>>>> [ RES MEM : 50.463352 GB ] [ VIRT MEM : 62.620647 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 52827.862489 s ] [ CPU TIME: 100287.004387 s ] <<<<< ..
|
|
|
|
* Number of generators 83885787
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 50.463352 GB ] [ VIRT MEM : 62.620647 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 52829.677893 s ] [ CPU TIME: 100288.819375 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885787
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 84592578
|
|
* Number of fragmented tasks 13859
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 74.35383427698164
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 103
|
|
Active MOs:
|
|
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
|
|
91 92 93 94 95 96
|
|
97 98 99 100 101 102
|
|
103 104 105 106 107 108
|
|
109
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 90.087746 GB ] [ VIRT MEM : 123.431843 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53044.050005 s ] [ CPU TIME: 104585.033791 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 110.293869 GB ] [ VIRT MEM : 148.593090 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53055.090005 s ] [ CPU TIME: 105796.701250 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 109.650429 GB ] [ VIRT MEM : 148.692215 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53055.092573 s ] [ CPU TIME: 105797.036863 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 109.671486 GB ] [ VIRT MEM : 148.692215 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53055.098939 s ] [ CPU TIME: 105797.847292 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 109.681053 GB ] [ VIRT MEM : 148.692215 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53055.101302 s ] [ CPU TIME: 105798.156226 s ] <<<<< ..
|
|
|
|
3 -247.583592 0.411E-02 0.219721 0.374E-01 0.003863 0.481E-03 8058.9638
|
|
4 -247.581884 0.333E-02 0.205577 0.295E-01 0.003648 0.399E-03 9652.0550
|
|
5 -247.582103 0.253E-02 0.209195 0.226E-01 0.003650 0.301E-03 11081.6828
|
|
6 -247.582281 0.204E-02 0.212250 0.185E-01 0.003645 0.242E-03 12570.3441
|
|
7 -247.582061 0.173E-02 0.209821 0.157E-01 0.003627 0.204E-03 13585.9477
|
|
8 -247.581529 0.159E-02 0.204202 0.147E-01 0.003581 0.182E-03 14864.9599
|
|
9 -247.581451 0.139E-02 0.204094 0.129E-01 0.003563 0.160E-03 16006.5131
|
|
10 -247.582377 0.156E-02 0.213338 0.149E-01 0.003657 0.172E-03 16315.7503
|
|
11 -247.582298 0.141E-02 0.213408 0.135E-01 0.003636 0.157E-03 16448.2812
|
|
12 -247.582942 0.145E-02 0.219044 0.135E-01 0.003710 0.162E-03 17122.5485
|
|
13 -247.583433 0.142E-02 0.223438 0.132E-01 0.003766 0.159E-03 17324.8377
|
|
14 -247.583509 0.131E-02 0.223412 0.122E-01 0.003783 0.148E-03 18238.8392
|
|
15 -247.583608 0.122E-02 0.223828 0.114E-01 0.003802 0.139E-03 18707.9508
|
|
16 -247.583942 0.119E-02 0.226674 0.110E-01 0.003841 0.136E-03 18743.9105
|
|
17 -247.583938 0.112E-02 0.227105 0.103E-01 0.003833 0.128E-03 18983.1756
|
|
18 -247.584117 0.107E-02 0.228229 0.978E-02 0.003860 0.123E-03 19300.1632
|
|
19 -247.584439 0.106E-02 0.230895 0.963E-02 0.003899 0.123E-03 20106.4912
|
|
20 -247.584390 0.101E-02 0.231083 0.914E-02 0.003886 0.117E-03 20930.2290
|
|
21 -247.584309 0.962E-03 0.230653 0.870E-02 0.003872 0.112E-03 21087.0790
|
|
22 -247.584073 0.947E-03 0.228989 0.846E-02 0.003839 0.112E-03 21384.2152
|
|
23 -247.584217 0.916E-03 0.230034 0.815E-02 0.003860 0.109E-03 21634.6650
|
|
24 -247.584081 0.887E-03 0.228796 0.789E-02 0.003845 0.106E-03 22089.7290
|
|
25 -247.584006 0.854E-03 0.228162 0.759E-02 0.003836 0.102E-03 22271.9994
|
|
26 -247.583930 0.824E-03 0.227093 0.737E-02 0.003833 0.979E-04 22410.1453
|
|
27 -247.584130 0.818E-03 0.228648 0.726E-02 0.003859 0.976E-04 23054.8531
|
|
28 -247.584090 0.789E-03 0.228331 0.700E-02 0.003854 0.941E-04 23693.4084
|
|
29 -247.584070 0.761E-03 0.228018 0.676E-02 0.003853 0.908E-04 24246.9366
|
|
30 -247.584089 0.735E-03 0.228369 0.654E-02 0.003851 0.877E-04 24698.7760
|
|
31 -247.584134 0.712E-03 0.228978 0.635E-02 0.003853 0.849E-04 24934.3468
|
|
32 -247.584314 0.713E-03 0.230518 0.634E-02 0.003875 0.849E-04 25351.7539
|
|
33 -247.584460 0.706E-03 0.231852 0.628E-02 0.003891 0.840E-04 25513.1209
|
|
34 -247.584330 0.697E-03 0.231385 0.611E-02 0.003869 0.846E-04 26096.7439
|
|
35 -247.584375 0.678E-03 0.231728 0.594E-02 0.003875 0.823E-04 26347.3734
|
|
36 -247.584295 0.664E-03 0.231320 0.579E-02 0.003862 0.811E-04 26563.9786
|
|
37 -247.584412 0.656E-03 0.232218 0.570E-02 0.003878 0.804E-04 26654.9372
|
|
38 -247.584455 0.640E-03 0.232672 0.556E-02 0.003881 0.784E-04 26838.1140
|
|
39 -247.584573 0.634E-03 0.233888 0.555E-02 0.003892 0.772E-04 26981.4622
|
|
40 -247.584368 0.651E-03 0.231969 0.573E-02 0.003870 0.785E-04 27233.7248
|
|
41 -247.584293 0.639E-03 0.231364 0.562E-02 0.003860 0.772E-04 27567.7835
|
|
42 -247.584428 0.638E-03 0.232888 0.569E-02 0.003871 0.761E-04 27921.9627
|
|
43 -247.584273 0.643E-03 0.231604 0.571E-02 0.003852 0.768E-04 28284.9466
|
|
44 -247.584284 0.628E-03 0.231719 0.558E-02 0.003852 0.750E-04 28407.4172
|
|
45 -247.584132 0.632E-03 0.230306 0.563E-02 0.003836 0.752E-04 28590.4211
|
|
46 -247.584174 0.620E-03 0.230340 0.551E-02 0.003846 0.743E-04 28732.4815
|
|
47 -247.584110 0.610E-03 0.230085 0.540E-02 0.003835 0.735E-04 29032.5541
|
|
48 -247.584004 0.605E-03 0.229174 0.535E-02 0.003822 0.730E-04 29283.9587
|
|
49 -247.584119 0.604E-03 0.230058 0.531E-02 0.003837 0.731E-04 29444.9889
|
|
50 -247.584200 0.597E-03 0.230896 0.527E-02 0.003845 0.720E-04 29624.9221
|
|
51 -247.584116 0.591E-03 0.230290 0.520E-02 0.003832 0.716E-04 29722.2591
|
|
52 -247.584082 0.581E-03 0.230020 0.511E-02 0.003828 0.704E-04 29862.4223
|
|
53 -247.584041 0.571E-03 0.229607 0.503E-02 0.003824 0.691E-04 29973.5636
|
|
54 -247.584178 0.577E-03 0.230621 0.505E-02 0.003842 0.703E-04 30062.9099
|
|
55 -247.584181 0.567E-03 0.230722 0.495E-02 0.003842 0.690E-04 30226.0186
|
|
56 -247.584115 0.560E-03 0.230072 0.491E-02 0.003836 0.681E-04 30319.3229
|
|
58 -247.584148 0.542E-03 0.230227 0.474E-02 0.003841 0.663E-04 30488.5313
|
|
59 -247.584117 0.533E-03 0.230109 0.465E-02 0.003836 0.653E-04 30509.7886
|
|
60 -247.584140 0.524E-03 0.230004 0.458E-02 0.003843 0.646E-04 30592.3854
|
|
61 -247.584206 0.520E-03 0.230422 0.452E-02 0.003853 0.643E-04 30770.0695
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
3.837467943288301E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 49.294254 GB ] [ VIRT MEM : 64.552269 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 83951.665409 s ] [ CPU TIME: 4010042.836798 s ] <<<<< ..
|
|
|
|
* Number of generators 83885787
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 49.294266 GB ] [ VIRT MEM : 64.552269 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 83955.498213 s ] [ CPU TIME: 4010046.668525 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885787
|
|
* pt2_n_tasks_max 870
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9668713045190684
|
|
|
|
Summary at N_det = 83886080
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -247.55520524
|
|
# PT2 -0.02889276 0.00052267
|
|
# rPT2 -0.02878230 0.00052067
|
|
#
|
|
# E+PT2 -247.58409799 0.00052267
|
|
# E+rPT2 -247.58398754 0.00052067
|
|
# ============ =============================
|
|
|
|
N_det = 83886080
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.243634955337092E-003
|
|
E = -247.555205238325
|
|
Variance = 0.229701198194388 +/- 4.505345234487678E-003
|
|
PT norm = 6.194729972555948E-002 +/- 5.260195479914686E-004
|
|
PT2 = -2.889275576476368E-002 +/- 5.226683735781783E-004
|
|
rPT2 = -2.878230459355196E-002 +/- 5.206703179241228E-004
|
|
E+PT2 = -247.584097994090 +/- 5.226683735781783E-004
|
|
E+rPT2 = -247.583987542919 +/- 5.206703179241228E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.423122 GB ] [ VIRT MEM : 64.556004 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 83987.646954 s ] [ CPU TIME: 4013421.938424 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 = 206.521977569841
|
|
Ven = -988.944792151927
|
|
Vee = 287.432915012263
|
|
Vecp = 0.000000000000000E+000
|
|
T = 247.434694331498
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.419479 GB ] [ VIRT MEM : 64.552269 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84458.399566 s ] [ CPU TIME: 4073674.501649 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.419487 GB ] [ VIRT MEM : 64.552269 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84458.419116 s ] [ CPU TIME: 4073676.979433 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.419487 GB ] [ VIRT MEM : 64.552269 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84458.437281 s ] [ CPU TIME: 4073679.279470 s ] <<<<< ..
|
|
|
|
Wall time: 23:27:47
|
|
|