using cis to solve scf problem
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pyrazine/cc-pvdz/pyrazine.cis.out
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pyrazine/cc-pvdz/pyrazine.cis.out
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Date: 10/11/2020 09:59:24
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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 : pyrazine
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Task server running : tcp://172.28.1.81:41279
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009007 GB ] [ VIRT MEM : 0.138271 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.023772 s ] [ CPU TIME: 0.022409 s ] <<<<< ..
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009205 GB ] [ VIRT MEM : 0.138271 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.034706 s ] [ CPU TIME: 0.023007 s ] <<<<< ..
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* mo_label Canonical
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* Number of determinants 1
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* Dimension of the psi arrays 41922199
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 3.134258 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.881510 s ] [ CPU TIME: 13.377667 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.134258 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.994332 s ] [ CPU TIME: 13.378609 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.134258 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.994931 s ] [ CPU TIME: 13.379054 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 3.134483 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.041605 s ] [ CPU TIME: 13.380247 s ] <<<<< ..
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* mo_num 104
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Read mo_coef
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* N_int 2
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 3.134880 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.228261 s ] [ CPU TIME: 15.783245 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 3.134880 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.229073 s ] [ CPU TIME: 15.838401 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 4.384525 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.017488 s ] [ CPU TIME: 28.564610 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 4.384525 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.038326 s ] [ CPU TIME: 29.978650 s ] <<<<< ..
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MO map initialized: 14908530
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 4.384525 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.133901 s ] [ CPU TIME: 36.517044 s ] <<<<< ..
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AO map initialized : 18638565
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 4.384918 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.156391 s ] [ CPU TIME: 38.049505 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 4.384953 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.173588 s ] [ CPU TIME: 39.226710 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 4.384956 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.178468 s ] [ CPU TIME: 39.510536 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 4.384998 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.183128 s ] [ CPU TIME: 39.783189 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 4.385166 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.231546 s ] [ CPU TIME: 43.109553 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 4.385166 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.233121 s ] [ CPU TIME: 43.218511 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 4.386143 GB ] [ VIRT MEM : 9.371304 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.383346 s ] [ CPU TIME: 53.147985 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 4.386803 GB ] [ VIRT MEM : 9.386929 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.385906 s ] [ CPU TIME: 53.197976 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 4.386826 GB ] [ VIRT MEM : 9.386929 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.389031 s ] [ CPU TIME: 53.358319 s ] <<<<< ..
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.. >>>>> [ RES MEM : 4.386837 GB ] [ VIRT MEM : 9.386929 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.391764 s ] [ CPU TIME: 53.536729 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 1.128146 0.695926
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C 6.000000 0.000000 -1.128146 0.695926
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C 6.000000 0.000000 1.128146 -0.695926
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C 6.000000 0.000000 -1.128146 -0.695926
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N 7.000000 0.000000 0.000000 1.410893
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N 7.000000 0.000000 0.000000 -1.410893
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H 1.000000 0.000000 2.057184 1.244806
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H 1.000000 0.000000 -2.057184 1.244806
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H 1.000000 0.000000 2.057184 -1.244806
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H 1.000000 0.000000 -2.057184 -1.244806
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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 : 112.418842315674 MB
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Number of AO integrals : 9711827
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cpu time : 374.393497000000 s
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wall time : 5.98217606544495 s ( x 62.5848341647151 )
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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 : 4.501804 GB ] [ VIRT MEM : 9.561890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 11.217812 s ] [ CPU TIME: 417.694740 s ] <<<<< ..
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Buffers : 39.22267 MB / core
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6.363636 % in 5.37106299400330 s 281.461578369141 MB
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Molecular integrals provided:
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Size of MO map 282.478214263916 MB
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Number of MO integrals: 14878062
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cpu time : 468.239826000000 s
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wall time : 7.95733284950256 s ( x 58.8438154914270 )
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 6.321415 GB ] [ VIRT MEM : 12.366123 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.841002 s ] [ CPU TIME: 923.968051 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 6.321415 GB ] [ VIRT MEM : 12.366123 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.858329 s ] [ CPU TIME: 924.431430 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 6.324299 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.942115 s ] [ CPU TIME: 929.989761 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 6.324299 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.974447 s ] [ CPU TIME: 932.222059 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 6.324299 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.996575 s ] [ CPU TIME: 933.779057 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 6.324299 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.035852 s ] [ CPU TIME: 936.561294 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 6.324299 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.040899 s ] [ CPU TIME: 936.922973 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 6.324490 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.042036 s ] [ CPU TIME: 937.003703 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.324490 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.042389 s ] [ CPU TIME: 937.029013 s ] <<<<< ..
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* Nuclear repulsion energy 209.0820443771775
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.. >>>>> [ RES MEM : 6.324490 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.042760 s ] [ CPU TIME: 937.055918 s ] <<<<< ..
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* Energy of state 1 -262.7030109449996
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* S^2 of state 1 0.000000000000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 6.324490 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.043550 s ] [ CPU TIME: 937.112176 s ] <<<<< ..
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* Number of virtual MOs 0
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* Number of active MOs 98
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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
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pruning ] <<<<< ..
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.. >>>>> [ RES MEM : 7.698071 GB ] [ VIRT MEM : 16.934429 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.291247 s ] [ CPU TIME: 954.440478 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 7.698536 GB ] [ VIRT MEM : 21.307484 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.293528 s ] [ CPU TIME: 954.585978 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 12.852280 GB ] [ VIRT MEM : 26.461800 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 27.924296 s ] [ CPU TIME: 1015.459613 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 12.852280 GB ] [ VIRT MEM : 26.461811 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 27.963680 s ] [ CPU TIME: 1018.232385 s ] <<<<< ..
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* Number of unique beta determinants 1246
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 12.852280 GB ] [ VIRT MEM : 27.711819 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 28.076686 s ] [ CPU TIME: 1026.199902 s ] <<<<< ..
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* Target maximum memory (GB) 2000
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* Number of unique alpha determinants 1246
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 12.852520 GB ] [ VIRT MEM : 28.961826 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 28.105569 s ] [ CPU TIME: 1028.247152 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 12.852520 GB ] [ VIRT MEM : 28.961826 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 28.106291 s ] [ CPU TIME: 1028.298983 s ] <<<<< ..
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.. >>>>> [ RES MEM : 12.852520 GB ] [ VIRT MEM : 28.961826 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 28.106650 s ] [ CPU TIME: 1028.324439 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 10
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* Number of states in diagonalization 10
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* Number of determinants 2491
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* Number of threads for diagonalization 72
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* Memory(Gb) 0.1269944384694099E-01
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===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
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Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
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===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
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1 -262.7030109450 0.000000 0.453E-12 -262.4840496062 0.000000 0.601E-01 -262.4335648242 0.000000 0.178E+01 -262.4320523335 0.000000 0.205E-01 -262.3643080152 0.307941 0.600E+02 -262.4473968766 0.704533 0.355E+01 -262.4367248519 2.000000 0.252E-01 -262.5260570436 1.987526 0.628E-01 -262.5086348953 2.000000 0.819E-01 -262.5381387139 2.000000 0.131E-01
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||||||
|
2 -262.7030109450 0.000000 0.319E-13 -262.5112997095 0.000000 0.166E-02 -262.4734081118 0.000000 0.633E-02 -262.4488434303 0.023113 0.666E-02 -262.4457101730 0.000000 0.104E-02 -262.2951644195 0.003803 0.103E+01 -262.2429539485 0.000000 0.237E+02 -262.1058379272 0.000000 0.478E+02 -262.0267597481 0.000000 0.549E+03 -261.9479924750 0.000000 0.132E+03
|
||||||
|
3 -262.7030109450 0.000000 0.324E-15 -262.5124577272 0.000000 0.334E-04 -262.4767499961 0.000000 0.628E-04 -262.4533187860 0.000110 0.125E-03 -262.4462575431 0.000000 0.312E-04 -262.3673639285 0.000097 0.908E-02 -262.3569220303 0.000000 0.676E-02 -262.2701568235 0.000000 0.101E+02 -262.1920291144 0.000000 0.209E+01 -262.1502913711 0.000000 0.322E+02
|
||||||
|
4 -262.7030109450 0.000000 0.503E-17 -262.5124791601 0.000000 0.681E-06 -262.4768125051 0.000000 0.109E-05 -262.4534243585 0.000008 0.347E-05 -262.4462762222 0.000000 0.245E-05 -262.3708756254 0.000013 0.254E-03 -262.3608227805 0.000000 0.208E-03 -262.3155782149 0.000000 0.333E+01 -262.3063241129 0.000000 0.150E+01 -262.2907151965 0.000000 0.732E+00
|
||||||
|
5 -262.7030109450 0.000000 0.882E-19 -262.5124797333 0.000000 0.128E-07 -262.4768135612 0.000000 0.280E-07 -262.4534272674 0.000001 0.228E-06 -262.4462779647 0.000000 0.833E-07 -262.3709830695 0.000002 0.508E-05 -262.3609378484 0.000000 0.138E-04 -262.3524026819 0.000000 0.701E-02 -262.3266558978 0.000000 0.645E-01 -262.3083917332 0.000000 0.284E-01
|
||||||
|
6 -262.7030109450 0.000000 0.169E-20 -262.5124797447 0.000000 0.257E-09 -262.4768135842 0.000000 0.694E-09 -262.4534274150 0.000000 0.144E-07 -262.4462780371 0.000000 0.849E-09 -262.3709864719 0.000001 0.452E-05 -262.3609427810 0.000000 0.529E-06 -262.3556648578 0.000000 0.153E-03 -262.3355179171 0.000000 0.301E-02 -262.3098272805 0.000000 0.121E-02
|
||||||
|
7 -262.7030109450 0.000000 0.144E-21 -262.5124797449 0.000000 0.426E-11 -262.4768135847 0.000000 0.154E-10 -262.4534274261 0.000000 0.134E-08 -262.4462780380 0.000000 0.539E-11 -262.3709863521 0.000003 0.836E-04 -262.3609429942 0.000000 0.122E-07 -262.3557457734 0.000000 0.285E-05 -262.3362113593 0.000000 0.363E-03 -262.3099129322 0.000003 0.401E-03
|
||||||
|
8 -262.7030109450 0.000000 0.207E-20 -262.5124797449 0.000000 0.419E-13 -262.4768135848 0.000000 0.278E-12 -262.4534274257 0.000001 0.192E-06 -262.4462780380 0.000000 0.480E-13 -262.3709866415 0.000000 0.435E-05 -262.3609430000 0.000000 0.689E-09 -262.3557475337 0.000000 0.346E-07 -262.3362653567 0.000000 0.182E-04 -262.3099196502 0.000029 0.195E-02
|
||||||
|
9 -262.7030109450 0.000000 0.207E-20 -262.5124797449 0.000000 0.446E-15 -262.4768135848 0.000000 0.296E-14 -262.4534274274 0.000000 0.826E-10 -262.4462780380 0.000000 0.805E-15 -262.4231733170 0.031833 0.568E+00 -262.3709866282 0.000000 0.103E-06 -262.3609430003 0.000000 0.118E-10 -262.3557475544 0.000000 0.717E-09 -262.3362692936 0.000000 0.337E-06
|
||||||
|
10 -262.7030109450 0.000000 0.827E-20 -262.5124797449 0.000000 0.100E-16 -262.4768135848 0.000000 0.350E-16 -262.4534274274 0.000000 0.234E-11 -262.4492511788 0.000275 0.373E-02 -262.4462780380 0.000000 0.590E-16 -262.3709866375 0.000000 0.120E-08 -262.3609430003 0.000000 0.190E-12 -262.3557475546 0.000000 0.863E-10 -262.3362694394 0.000000 0.817E-08
|
||||||
|
11 -262.7030109450 0.000000 0.156E-19 -262.5124797449 0.000000 0.145E-18 -262.4768135848 0.000000 0.409E-18 -262.4534274274 0.000000 0.778E-13 -262.4510310963 0.000037 0.815E-04 -262.4462780380 0.000000 0.104E-17 -262.3709866382 0.000000 0.613E-10 -262.3609430003 0.000000 0.188E-13 -262.3557475546 0.000000 0.119E-11 -262.3362694428 0.000000 0.453E-09
|
||||||
|
12 -262.7030109450 0.000000 0.626E-19 -262.5124797449 0.000000 0.278E-20 -262.4768135848 0.000000 0.514E-20 -262.4534274274 0.000000 0.443E-14 -262.4510745531 0.000002 0.529E-05 -262.4462780380 0.000000 0.300E-19 -262.3709866382 0.000000 0.435E-11 -262.3609430003 0.000000 0.372E-15 -262.3557475546 0.000000 0.106E-13 -262.3362694430 0.000000 0.984E-09
|
||||||
|
13 -262.7030109450 0.000000 0.517E-19 -262.5124797449 0.000000 0.109E-20 -262.4768135848 0.000000 0.273E-19 -262.4534274274 0.000000 0.223E-15 -262.4510769972 0.000000 0.156E-06 -262.4462780380 0.000000 0.138E-20 -262.3709866382 0.000000 0.328E-12 -262.3609430003 0.000000 0.870E-15 -262.3557475546 0.000000 0.131E-14 -262.3362694430 0.000000 0.105E-09
|
||||||
|
14 -262.7030109450 0.000000 0.158E-18 -262.5124797449 0.000000 0.157E-21 -262.4768135848 0.000000 0.584E-19 -262.4534274274 0.000000 0.122E-16 -262.4510771135 0.000000 0.103E-07 -262.4462780380 0.000000 0.324E-19 -262.3709866382 0.000000 0.213E-13 -262.3609430003 0.000000 0.782E-15 -262.3557475546 0.000000 0.311E-15 -262.3467723277 0.209757 0.264E+00
|
||||||
|
1 -262.7030109450 0.000000 0.518E-21 -262.5124797449 0.000000 0.267E-21 -262.4768135848 0.000000 0.191E-21 -262.4534274274 0.000000 0.122E-16 -262.4510771135 0.000000 0.103E-07 -262.4462780380 0.000000 0.156E-20 -262.3709866382 0.000000 0.213E-13 -262.3609430003 0.000000 0.782E-15 -262.3557475546 0.000000 0.311E-15 -262.3467723277 0.209757 0.264E+00
|
||||||
|
2 -262.7030109450 0.000000 0.323E-20 -262.5124797449 0.000000 0.238E-21 -262.4768135848 0.000000 0.433E-20 -262.4534274274 0.000000 0.634E-16 -262.4510771182 0.000000 0.146E-07 -262.4462780380 0.000000 0.182E-19 -262.3709866382 0.000000 0.763E-14 -262.3609430003 0.000000 0.416E-14 -262.3557475546 0.000000 0.459E-14 -262.3539677782 0.136178 0.148E+00
|
||||||
|
3 -262.7030109450 0.000000 0.202E-19 -262.5124797449 0.000000 0.386E-21 -262.4768135848 0.000000 0.398E-21 -262.4534274274 0.000000 0.460E-16 -262.4510771186 0.000000 0.902E-08 -262.4462780380 0.000000 0.567E-20 -262.3709866382 0.000000 0.709E-12 -262.3609430003 0.000000 0.314E-11 -262.3557475546 0.000000 0.106E-11 -262.3540829286 0.458760 0.112E+02
|
||||||
|
4 -262.7030109450 0.000000 0.291E-21 -262.5124797449 0.000000 0.301E-20 -262.4768135848 0.000000 0.120E-19 -262.4534274274 0.000000 0.643E-18 -262.4510771186 0.000000 0.309E-09 -262.4462780380 0.000000 0.356E-20 -262.3709866382 0.000000 0.413E-12 -262.3609430003 0.000000 0.134E-12 -262.3566900586 0.549564 0.125E+01 -262.3557475546 0.000000 0.141E-12
|
||||||
|
5 -262.7030109450 0.000000 0.202E-19 -262.5124797449 0.000000 0.196E-20 -262.4768135848 0.000000 0.516E-21 -262.4534274274 0.000000 0.511E-18 -262.4510771186 0.000000 0.118E-10 -262.4462780380 0.000000 0.458E-20 -262.3709866382 0.000000 0.863E-13 -262.3609430003 0.000000 0.348E-15 -262.3557475546 0.000000 0.112E-15 -262.3532500719 0.003851 0.624E-02
|
||||||
|
6 -262.7030109450 0.000000 0.934E-20 -262.5124797449 0.000000 0.203E-20 -262.4768135848 0.000000 0.326E-20 -262.4534274274 0.000000 0.283E-16 -262.4510771186 0.000000 0.655E-12 -262.4462780380 0.000000 0.120E-19 -262.3709866382 0.000000 0.362E-15 -262.3609430003 0.000000 0.149E-16 -262.3557475546 0.000000 0.102E-16 -262.3537183561 0.000118 0.518E-03
|
||||||
|
7 -262.7030109450 0.000000 0.236E-19 -262.5124797449 0.000000 0.945E-21 -262.4768135848 0.000000 0.114E-20 -262.4534274274 0.000000 0.196E-19 -262.4510771186 0.000000 0.262E-13 -262.4462780380 0.000000 0.960E-21 -262.3709866382 0.000000 0.376E-16 -262.3609430003 0.000000 0.221E-17 -262.3557475546 0.000000 0.102E-17 -262.3537583723 0.000050 0.466E-04
|
||||||
|
8 -262.7030109450 0.000000 0.236E-19 -262.5124797449 0.000000 0.143E-19 -262.4768135848 0.000000 0.275E-19 -262.4534274274 0.000000 0.364E-19 -262.4510771186 0.000000 0.207E-14 -262.4462780380 0.000000 0.238E-19 -262.3709866382 0.000000 0.338E-17 -262.3609430003 0.000000 0.216E-18 -262.3557475546 0.000000 0.101E-18 -262.3537637189 0.000025 0.401E-05
|
||||||
|
9 -262.7030109450 0.000000 0.465E-20 -262.5124797449 0.000000 0.330E-21 -262.4768135848 0.000000 0.393E-21 -262.4534274274 0.000000 0.286E-20 -262.4510771186 0.000000 0.162E-15 -262.4462780380 0.000000 0.316E-21 -262.3709866382 0.000000 0.137E-17 -262.3609430003 0.000000 0.292E-18 -262.3557475546 0.000000 0.225E-18 -262.3537650840 0.000321 0.640E-04
|
||||||
|
10 -262.7030109450 0.000000 0.207E-20 -262.5124797449 0.000000 0.131E-19 -262.4768135848 0.000000 0.598E-20 -262.4534274274 0.000000 0.155E-19 -262.4510771186 0.000000 0.764E-17 -262.4462780380 0.000000 0.111E-20 -262.3709866382 0.000000 0.193E-18 -262.3609430003 0.000000 0.268E-19 -262.3557475546 0.000000 0.130E-19 -262.3537647229 0.000012 0.884E-06
|
||||||
|
11 -262.7030109450 0.000000 0.236E-19 -262.5124797449 0.000000 0.164E-20 -262.4768135848 0.000000 0.123E-19 -262.4534274274 0.000000 0.829E-20 -262.4510771186 0.000000 0.380E-18 -262.4462780380 0.000000 0.179E-19 -262.3709866382 0.000000 0.333E-19 -262.3609430003 0.000000 0.813E-19 -262.3557475546 0.000000 0.183E-19 -262.3537648572 0.000101 0.243E-05
|
||||||
|
12 -262.7030109450 0.000000 0.142E-19 -262.5124797449 0.000000 0.509E-20 -262.4768135848 0.000000 0.249E-19 -262.4534274274 0.000000 0.136E-19 -262.4510771186 0.000000 0.149E-19 -262.4462780380 0.000000 0.145E-19 -262.3709866382 0.000000 0.138E-19 -262.3609430003 0.000000 0.232E-19 -262.3557475546 0.000000 0.159E-20 -262.3537647652 0.000000 0.369E-07
|
||||||
|
13 -262.7030109450 0.000000 0.546E-20 -262.5124797449 0.000000 0.695E-22 -262.4768135848 0.000000 0.555E-20 -262.4534274274 0.000000 0.568E-20 -262.4510771186 0.000000 0.261E-20 -262.4462780380 0.000000 0.315E-19 -262.3709866382 0.000000 0.458E-19 -262.3609430003 0.000000 0.194E-19 -262.3557475546 0.000000 0.152E-20 -262.3537647725 0.000000 0.305E-08
|
||||||
|
14 -262.7030109450 0.000000 0.202E-19 -262.5124797449 0.000000 0.222E-21 -262.4768135848 0.000000 0.731E-20 -262.4534274274 0.000000 0.499E-19 -262.4510771186 0.000000 0.524E-20 -262.4462780380 0.000000 0.762E-20 -262.3709866382 0.000000 0.239E-19 -262.3609430003 0.000000 0.417E-19 -262.3557475546 0.000000 0.132E-20 -262.3537647734 0.000000 0.104E-08
|
||||||
|
1 -262.7030109450 0.000000 0.517E-21 -262.5124797449 0.000000 0.221E-21 -262.4768135848 0.000000 0.388E-21 -262.4534274274 0.000000 0.112E-20 -262.4510771186 0.000000 0.806E-21 -262.4462780380 0.000000 0.230E-20 -262.3709866382 0.000000 0.294E-20 -262.3609430003 0.000000 0.160E-19 -262.3557475546 0.000000 0.541E-21 -262.3537647734 0.000000 0.104E-08
|
||||||
|
2 -262.7030109450 0.000000 0.291E-21 -262.5124797449 0.000000 0.302E-21 -262.4768135848 0.000000 0.823E-21 -262.4534274274 0.000000 0.111E-20 -262.4510771186 0.000000 0.150E-19 -262.4462780380 0.000000 0.122E-20 -262.3709866382 0.000000 0.212E-19 -262.3609430003 0.000000 0.159E-19 -262.3557475546 0.000000 0.137E-20 -262.3537647737 0.000000 0.319E-08
|
||||||
|
3 -262.7030109450 0.000000 0.324E-22 -262.5124797449 0.000000 0.932E-21 -262.4768135848 0.000000 0.220E-21 -262.4534274274 0.000000 0.172E-20 -262.4510771186 0.000000 0.135E-19 -262.4462780380 0.000000 0.211E-20 -262.3709866382 0.000000 0.217E-19 -262.3609430003 0.000000 0.985E-20 -262.3557475546 0.000000 0.513E-20 -262.3537647742 0.000000 0.794E-07
|
||||||
|
4 -262.7030109450 0.000000 0.291E-21 -262.5124797449 0.000000 0.213E-20 -262.4768135848 0.000000 0.419E-20 -262.4534274274 0.000000 0.877E-21 -262.4510771186 0.000000 0.739E-21 -262.4462780380 0.000000 0.232E-20 -262.3709866382 0.000000 0.193E-19 -262.3609430003 0.000000 0.346E-20 -262.3557475546 0.000000 0.100E-20 -262.3537647735 0.000000 0.167E-08
|
||||||
|
5 -262.7030109450 0.000000 0.391E-20 -262.5124797449 0.000000 0.377E-21 -262.4768135848 0.000000 0.800E-20 -262.4534274274 0.000000 0.190E-20 -262.4510771186 0.000000 0.439E-21 -262.4462780380 0.000000 0.564E-20 -262.3709866382 0.000000 0.131E-20 -262.3609430003 0.000000 0.380E-20 -262.3557475546 0.000000 0.735E-21 -262.3537647736 0.000000 0.150E-07
|
||||||
|
6 -262.7030109450 0.000000 0.934E-20 -262.5124797449 0.000000 0.104E-20 -262.4768135848 0.000000 0.174E-20 -262.4534274274 0.000000 0.105E-19 -262.4510771186 0.000000 0.680E-21 -262.4462780380 0.000000 0.142E-19 -262.3709866382 0.000000 0.253E-20 -262.3609430003 0.000000 0.137E-19 -262.3557475546 0.000000 0.137E-20 -262.3537647736 0.000000 0.260E-09
|
||||||
|
7 -262.7030109450 0.000000 0.546E-20 -262.5124797449 0.000000 0.404E-20 -262.4768135848 0.000000 0.110E-20 -262.4534274274 0.000000 0.804E-19 -262.4510771186 0.000000 0.187E-20 -262.4462780380 0.000000 0.725E-20 -262.3709866382 0.000000 0.242E-19 -262.3609430003 0.000000 0.923E-20 -262.3557475546 0.000000 0.580E-21 -262.3537647736 0.000000 0.681E-10
|
||||||
|
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
||||||
|
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 12.875130 GB ] [ VIRT MEM : 29.164608 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 30.140873 s ] [ CPU TIME: 1168.153557 s ] <<<<< ..
|
||||||
|
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 12.872459 GB ] [ VIRT MEM : 29.161819 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 30.141718 s ] [ CPU TIME: 1168.214825 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Energy of state 1 -262.7030109449992
|
||||||
|
* S^2 of state 1 0.5640426834659604E-25
|
||||||
|
* Energy of state 2 -262.5124797448721
|
||||||
|
* S^2 of state 2 0.4100225645216483E-22
|
||||||
|
* Energy of state 3 -262.4768135847592
|
||||||
|
* S^2 of state 3 0.2952722949190604E-22
|
||||||
|
* Energy of state 4 -262.4534274274322
|
||||||
|
* S^2 of state 4 0.1466472747871883E-20
|
||||||
|
* Energy of state 5 -262.4510771186323
|
||||||
|
* S^2 of state 5 0.2493864900892843E-21
|
||||||
|
* Energy of state 6 -262.4462780379723
|
||||||
|
* S^2 of state 6 0.1482951137624175E-21
|
||||||
|
* Energy of state 7 -262.3709866382083
|
||||||
|
* S^2 of state 7 0.7987466426296808E-20
|
||||||
|
* Energy of state 8 -262.3609430002696
|
||||||
|
* S^2 of state 8 0.1803948307392348E-22
|
||||||
|
* Energy of state 9 -262.3557475546409
|
||||||
|
* S^2 of state 9 0.6861322594715442E-22
|
||||||
|
* Energy of state 10 -262.3537647735787
|
||||||
|
* S^2 of state 10 0.1717111779144235E-08
|
||||||
|
N_det = 2491
|
||||||
|
******************************
|
||||||
|
Energies of the states:
|
||||||
|
1 -262.703010944999
|
||||||
|
2 -262.512479744872
|
||||||
|
3 -262.476813584759
|
||||||
|
4 -262.453427427432
|
||||||
|
5 -262.451077118632
|
||||||
|
6 -262.446278037972
|
||||||
|
7 -262.370986638208
|
||||||
|
8 -262.360943000270
|
||||||
|
9 -262.355747554641
|
||||||
|
10 -262.353764773579
|
||||||
|
******************************
|
||||||
|
Excitation energies
|
||||||
|
2 0.190531200127168
|
||||||
|
3 0.226197360240064
|
||||||
|
4 0.249583517567032
|
||||||
|
5 0.251933826366951
|
||||||
|
6 0.256732907026901
|
||||||
|
7 0.332024306790970
|
||||||
|
8 0.342067944729649
|
||||||
|
9 0.347263390358364
|
||||||
|
10 0.349246171420475
|
||||||
|
* Saved determinants 2491
|
||||||
|
Wall time: 0:00:35
|
||||||
|
|
||||||
File diff suppressed because it is too large
Load Diff
@ -1,4 +1,4 @@
|
|||||||
Date: 04/11/2020 20:50:18
|
Date: 10/11/2020 10:00:00
|
||||||
===============
|
===============
|
||||||
Quantum Package
|
Quantum Package
|
||||||
===============
|
===============
|
||||||
@ -9,55 +9,55 @@ Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
|
|||||||
EZFIO Dir : pyrazine
|
EZFIO Dir : pyrazine
|
||||||
|
|
||||||
|
|
||||||
Task server running : tcp://172.28.0.244:41279
|
Task server running : tcp://172.28.1.81:41279
|
||||||
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.009010 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.009026 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.025111 s ] [ CPU TIME: 0.020353 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.024163 s ] [ CPU TIME: 0.021977 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.026951 s ] [ CPU TIME: 0.021009 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.026085 s ] [ CPU TIME: 0.022702 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.038669 s ] [ CPU TIME: 0.021859 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.027913 s ] [ CPU TIME: 0.023511 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.039242 s ] [ CPU TIME: 0.022278 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.028560 s ] [ CPU TIME: 0.023970 s ] <<<<< ..
|
||||||
|
|
||||||
* mo_num 104
|
* mo_num 104
|
||||||
Read mo_occ
|
Read mo_occ
|
||||||
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.011044 GB ] [ VIRT MEM : 4.861069 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.861065 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.129366 s ] [ CPU TIME: 1.948952 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.068452 s ] [ CPU TIME: 0.977965 s ] <<<<< ..
|
||||||
|
|
||||||
* Number of virtual MOs 0
|
* Number of virtual MOs 0
|
||||||
Virtual MOs:
|
Virtual MOs:
|
||||||
|
|
||||||
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.011044 GB ] [ VIRT MEM : 4.861069 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.861065 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.159497 s ] [ CPU TIME: 3.687865 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.071998 s ] [ CPU TIME: 1.169750 s ] <<<<< ..
|
||||||
|
|
||||||
Read mo_coef
|
Read mo_coef
|
||||||
* mo_label Canonical
|
* mo_label Canonical
|
||||||
* Number of determinants 10485760
|
* Number of determinants 2491
|
||||||
* Dimension of the psi arrays 10485760
|
* Dimension of the psi arrays 100000
|
||||||
* N_int 2
|
* N_int 2
|
||||||
Read psi_det
|
Read psi_det
|
||||||
* Number of unique beta determinants 1331726
|
* Number of unique beta determinants 1246
|
||||||
* Number of unique alpha determinants 1377498
|
* Number of unique alpha determinants 1246
|
||||||
Read psi_coef 10485760 1
|
Read psi_coef 2491 10
|
||||||
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 2.219898 GB ] [ VIRT MEM : 7.193462 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.130772 GB ] [ VIRT MEM : 5.037514 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 124.078717 s ] [ CPU TIME: 2734.716055 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.253950 s ] [ CPU TIME: 9.882998 s ] <<<<< ..
|
||||||
|
|
||||||
* Number of active MOs 98
|
* Number of active MOs 98
|
||||||
* Number of core MOs 6
|
* Number of core MOs 6
|
||||||
@ -102,8 +102,8 @@ Task server running : tcp://172.28.0.244:41279
|
|||||||
97 98 99 100 101 102
|
97 98 99 100 101 102
|
||||||
103 104
|
103 104
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 2.220047 GB ] [ VIRT MEM : 7.193462 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.131035 GB ] [ VIRT MEM : 5.037514 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 124.088719 s ] [ CPU TIME: 2735.426238 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.258221 s ] [ CPU TIME: 10.174487 s ] <<<<< ..
|
||||||
|
|
||||||
MOs are now **Natural**
|
MOs are now **Natural**
|
||||||
|
|
||||||
@ -119,115 +119,115 @@ Eigenvalues
|
|||||||
4 2.0000000000 8.0000000000
|
4 2.0000000000 8.0000000000
|
||||||
5 2.0000000000 10.0000000000
|
5 2.0000000000 10.0000000000
|
||||||
6 2.0000000000 12.0000000000
|
6 2.0000000000 12.0000000000
|
||||||
7 1.9887156479 13.9887156479
|
7 1.9998668727 13.9998668727
|
||||||
8 1.9864678643 15.9751835122
|
8 1.9997377706 15.9996046433
|
||||||
9 1.9856908472 17.9608743594
|
9 1.9996483759 17.9992530192
|
||||||
10 1.9817380537 19.9426124130
|
10 1.9991955211 19.9984485403
|
||||||
11 1.9812993324 21.9239117455
|
11 1.9990318860 21.9974804263
|
||||||
12 1.9788966964 23.9028084419
|
12 1.9981612727 23.9956416991
|
||||||
13 1.9781921279 25.8810005698
|
13 1.9971696396 25.9928113387
|
||||||
14 1.9765226182 27.8575231879
|
14 1.9965532169 27.9893645556
|
||||||
15 1.9764054259 29.8339286138
|
15 1.9952675211 29.9846320767
|
||||||
16 1.9756344512 31.8095630651
|
16 1.9931727281 31.9778048048
|
||||||
17 1.9741413726 33.7837044376
|
17 1.9047773962 33.8825822010
|
||||||
18 1.9720391378 35.7557435754
|
18 1.9026660647 35.7852482657
|
||||||
19 1.9512241328 37.7069677082
|
19 1.8110254222 37.5962736879
|
||||||
20 1.9468070559 39.6537747641
|
20 1.7910796850 39.3873533729
|
||||||
21 1.5430257806 41.1968005447
|
21 1.7126466271 41.1000000000
|
||||||
22 0.4554502769 41.6522508216
|
22 0.4632066606 41.5632066606
|
||||||
23 0.0470929549 41.6993437765
|
23 0.2892361204 41.8524427810
|
||||||
24 0.0427469953 41.7420907718
|
24 0.0971942929 41.9496370739
|
||||||
25 0.0160923220 41.7581830938
|
25 0.0265287669 41.9761658408
|
||||||
26 0.0150110672 41.7731941610
|
26 0.0043073294 41.9804731702
|
||||||
27 0.0149932936 41.7881874546
|
27 0.0032706023 41.9837437725
|
||||||
28 0.0132726465 41.8014601011
|
28 0.0028310713 41.9865748438
|
||||||
29 0.0126530614 41.8141131625
|
29 0.0026854259 41.9892602697
|
||||||
30 0.0110211308 41.8251342932
|
30 0.0025720359 41.9918323056
|
||||||
31 0.0102816970 41.8354159902
|
31 0.0014066285 41.9932389342
|
||||||
32 0.0096512773 41.8450672675
|
32 0.0010884585 41.9943273926
|
||||||
33 0.0095395080 41.8546067755
|
33 0.0007111660 41.9950385586
|
||||||
34 0.0088959821 41.8635027576
|
34 0.0006821920 41.9957207506
|
||||||
35 0.0081478702 41.8716506278
|
35 0.0006337582 41.9963545088
|
||||||
36 0.0061708043 41.8778214321
|
36 0.0004926786 41.9968471874
|
||||||
37 0.0060305800 41.8838520121
|
37 0.0004853055 41.9973324929
|
||||||
38 0.0059415994 41.8897936115
|
38 0.0003592162 41.9976917092
|
||||||
39 0.0055680196 41.8953616311
|
39 0.0002911296 41.9979828388
|
||||||
40 0.0051079765 41.9004696076
|
40 0.0002576096 41.9982404484
|
||||||
41 0.0050556947 41.9055253022
|
41 0.0002395536 41.9984800019
|
||||||
42 0.0050155271 41.9105408294
|
42 0.0002364950 41.9987164969
|
||||||
43 0.0049094384 41.9154502678
|
43 0.0001877190 41.9989042159
|
||||||
44 0.0045629770 41.9200132448
|
44 0.0001843062 41.9990885221
|
||||||
45 0.0044438822 41.9244571270
|
45 0.0001132690 41.9992017911
|
||||||
46 0.0042554812 41.9287126081
|
46 0.0001006115 41.9993024027
|
||||||
47 0.0041753031 41.9328879112
|
47 0.0000732145 41.9993756172
|
||||||
48 0.0041012993 41.9369892106
|
48 0.0000672042 41.9994428213
|
||||||
49 0.0038139567 41.9408031673
|
49 0.0000592288 41.9995020501
|
||||||
50 0.0037804860 41.9445836533
|
50 0.0000514603 41.9995535105
|
||||||
51 0.0036287492 41.9482124025
|
51 0.0000497113 41.9996032218
|
||||||
52 0.0034155870 41.9516279895
|
52 0.0000457631 41.9996489849
|
||||||
53 0.0031004318 41.9547284213
|
53 0.0000420911 41.9996910760
|
||||||
54 0.0029609224 41.9576893437
|
54 0.0000371472 41.9997282232
|
||||||
55 0.0027925383 41.9604818821
|
55 0.0000348626 41.9997630859
|
||||||
56 0.0025648495 41.9630467316
|
56 0.0000330568 41.9997961427
|
||||||
57 0.0025550155 41.9656017470
|
57 0.0000278013 41.9998239439
|
||||||
58 0.0023637259 41.9679654729
|
58 0.0000218102 41.9998457541
|
||||||
59 0.0019892430 41.9699547159
|
59 0.0000175434 41.9998632975
|
||||||
60 0.0017778988 41.9717326147
|
60 0.0000166300 41.9998799275
|
||||||
61 0.0017150155 41.9734476302
|
61 0.0000154638 41.9998953914
|
||||||
62 0.0015826935 41.9750303237
|
62 0.0000137840 41.9999091753
|
||||||
63 0.0015819182 41.9766122419
|
63 0.0000127350 41.9999219103
|
||||||
64 0.0014801419 41.9780923838
|
64 0.0000099771 41.9999318875
|
||||||
65 0.0013985895 41.9794909733
|
65 0.0000088295 41.9999407169
|
||||||
66 0.0013936659 41.9808846392
|
66 0.0000082909 41.9999490078
|
||||||
67 0.0013579134 41.9822425526
|
67 0.0000081823 41.9999571901
|
||||||
68 0.0011210606 41.9833636131
|
68 0.0000064072 41.9999635973
|
||||||
69 0.0010441863 41.9844077994
|
69 0.0000057641 41.9999693614
|
||||||
70 0.0010320498 41.9854398492
|
70 0.0000044850 41.9999738464
|
||||||
71 0.0009630285 41.9864028778
|
71 0.0000036061 41.9999774525
|
||||||
72 0.0009380647 41.9873409425
|
72 0.0000034233 41.9999808758
|
||||||
73 0.0008945491 41.9882354916
|
73 0.0000029161 41.9999837919
|
||||||
74 0.0008938470 41.9891293385
|
74 0.0000024759 41.9999862678
|
||||||
75 0.0007958210 41.9899251596
|
75 0.0000024514 41.9999887192
|
||||||
76 0.0007682729 41.9906934324
|
76 0.0000023724 41.9999910916
|
||||||
77 0.0007663383 41.9914597708
|
77 0.0000020084 41.9999931000
|
||||||
78 0.0007108232 41.9921705940
|
78 0.0000011796 41.9999942796
|
||||||
79 0.0006718457 41.9928424397
|
79 0.0000011505 41.9999954301
|
||||||
80 0.0006352571 41.9934776968
|
80 0.0000009171 41.9999963472
|
||||||
81 0.0006211097 41.9940988064
|
81 0.0000007989 41.9999971461
|
||||||
82 0.0005603226 41.9946591290
|
82 0.0000004918 41.9999976380
|
||||||
83 0.0005499591 41.9952090881
|
83 0.0000003357 41.9999979736
|
||||||
84 0.0004442316 41.9956533197
|
84 0.0000003309 41.9999983046
|
||||||
85 0.0004395825 41.9960929021
|
85 0.0000002483 41.9999985529
|
||||||
86 0.0004181150 41.9965110171
|
86 0.0000002322 41.9999987851
|
||||||
87 0.0003823158 41.9968933329
|
87 0.0000002122 41.9999989973
|
||||||
88 0.0003815046 41.9972748375
|
88 0.0000002063 41.9999992036
|
||||||
89 0.0002969206 41.9975717581
|
89 0.0000001438 41.9999993474
|
||||||
90 0.0002961996 41.9978679578
|
90 0.0000001251 41.9999994726
|
||||||
91 0.0002880491 41.9981560069
|
91 0.0000001165 41.9999995891
|
||||||
92 0.0002841923 41.9984401992
|
92 0.0000000946 41.9999996836
|
||||||
93 0.0002208860 41.9986610852
|
93 0.0000000760 41.9999997596
|
||||||
94 0.0001971720 41.9988582572
|
94 0.0000000476 41.9999998071
|
||||||
95 0.0001879733 41.9990462305
|
95 0.0000000453 41.9999998524
|
||||||
96 0.0001462264 41.9991924569
|
96 0.0000000451 41.9999998975
|
||||||
97 0.0001408935 41.9993333503
|
97 0.0000000320 41.9999999295
|
||||||
98 0.0001201392 41.9994534896
|
98 0.0000000295 41.9999999590
|
||||||
99 0.0001092761 41.9995627656
|
99 0.0000000210 41.9999999800
|
||||||
100 0.0001071526 41.9996699182
|
100 0.0000000107 41.9999999907
|
||||||
101 0.0000997879 41.9997697061
|
101 0.0000000069 41.9999999976
|
||||||
102 0.0000865582 41.9998562642
|
102 0.0000000022 41.9999999998
|
||||||
103 0.0000778718 41.9999341360
|
103 0.0000000002 42.0000000000
|
||||||
104 0.0000658640 42.0000000000
|
104 0.0000000000 42.0000000000
|
||||||
======== ================ ================
|
======== ================ ================
|
||||||
|
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 2.224808 GB ] [ VIRT MEM : 7.283638 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.137821 GB ] [ VIRT MEM : 5.127689 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 124.113189 s ] [ CPU TIME: 2737.157922 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.281164 s ] [ CPU TIME: 11.746879 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 2.224808 GB ] [ VIRT MEM : 7.283638 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.137821 GB ] [ VIRT MEM : 5.127689 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 124.114213 s ] [ CPU TIME: 2737.230536 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.282166 s ] [ CPU TIME: 11.815552 s ] <<<<< ..
|
||||||
|
|
||||||
* Saved determinants 1
|
* Saved determinants 1
|
||||||
Wall time: 0:02:09
|
Wall time: 0:00:11
|
||||||
|
|
||||||
|
|||||||
@ -1,4 +1,4 @@
|
|||||||
Date: 04/11/2020 09:56:52
|
Date: 10/11/2020 10:00:11
|
||||||
===============
|
===============
|
||||||
Quantum Package
|
Quantum Package
|
||||||
===============
|
===============
|
||||||
@ -9,75 +9,62 @@ Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
|
|||||||
EZFIO Dir : pyrazine
|
EZFIO Dir : pyrazine
|
||||||
|
|
||||||
|
|
||||||
Task server running : tcp://172.28.0.244:41279
|
Task server running : tcp://172.28.1.81:41279
|
||||||
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
|
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
|
|
||||||
.. >>>>> [ WALL TIME: 0.022448 s ] [ CPU TIME: 0.038786 s ] <<<<< ..
|
|
||||||
|
|
||||||
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.008987 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.046358 s ] [ CPU TIME: 0.039857 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.000726 s ] [ CPU TIME: 0.013861 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
|
* mo_num 104
|
||||||
|
Read mo_coef
|
||||||
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.011250 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.061847 s ] [ CPU TIME: 0.040605 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.111619 s ] [ CPU TIME: 5.837005 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
|
|
||||||
.. >>>>> [ WALL TIME: 0.076682 s ] [ CPU TIME: 0.041585 s ] <<<<< ..
|
|
||||||
|
|
||||||
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
|
|
||||||
.. >>>>> [ WALL TIME: 0.077285 s ] [ CPU TIME: 0.042014 s ] <<<<< ..
|
|
||||||
|
|
||||||
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.010803 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.011799 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.124714 s ] [ CPU TIME: 0.967554 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.207188 s ] [ CPU TIME: 12.598480 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.011837 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.134908 s ] [ CPU TIME: 1.457230 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.211228 s ] [ CPU TIME: 12.848233 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.011139 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.011879 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.139078 s ] [ CPU TIME: 1.676696 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.215238 s ] [ CPU TIME: 13.092491 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.011147 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.011887 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.142512 s ] [ CPU TIME: 1.882248 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.218545 s ] [ CPU TIME: 13.310127 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.011307 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.012054 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.147237 s ] [ CPU TIME: 2.177041 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.252680 s ] [ CPU TIME: 15.689130 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.011307 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.012054 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.157884 s ] [ CPU TIME: 2.868113 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.253828 s ] [ CPU TIME: 15.770224 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.011330 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.012081 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.161619 s ] [ CPU TIME: 3.109828 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.256337 s ] [ CPU TIME: 15.945996 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.012100 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.164619 s ] [ CPU TIME: 3.308278 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.258823 s ] [ CPU TIME: 16.120535 s ] <<<<< ..
|
||||||
|
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.012100 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.167301 s ] [ CPU TIME: 3.484929 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.261601 s ] [ CPU TIME: 16.313715 s ] <<<<< ..
|
||||||
|
|
||||||
|
|
||||||
Nuclear Coordinates (Angstroms)
|
Nuclear Coordinates (Angstroms)
|
||||||
@ -98,143 +85,130 @@ H 1.000000 0.000000 2.057184 -1.244806
|
|||||||
H 1.000000 0.000000 -2.057184 -1.244806
|
H 1.000000 0.000000 -2.057184 -1.244806
|
||||||
================ ============ ============ ============ ============
|
================ ============ ============ ============ ============
|
||||||
|
|
||||||
|
* mo_label Natural
|
||||||
|
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 0.014793 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 0.278487 s ] [ CPU TIME: 17.495241 s ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 0.014793 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 0.279777 s ] [ CPU TIME: 17.585248 s ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 0.014793 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 0.280564 s ] [ CPU TIME: 17.640241 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
|
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.014900 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.171737 s ] [ CPU TIME: 3.781076 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.284613 s ] [ CPU TIME: 17.922916 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.011555 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.179480 s ] [ CPU TIME: 4.285595 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.291262 s ] [ CPU TIME: 18.379504 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.011799 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.181018 s ] [ CPU TIME: 4.388289 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.291603 s ] [ CPU TIME: 18.403247 s ] <<<<< ..
|
||||||
|
|
||||||
* mo_num 104
|
* Nuclear repulsion energy 209.0820443771775
|
||||||
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.294504 s ] [ CPU TIME: 11.984709 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.292911 s ] [ CPU TIME: 18.494016 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: level_shift ] <<<<< ..
|
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
|
|
||||||
.. >>>>> [ WALL TIME: 0.295234 s ] [ CPU TIME: 12.034059 s ] <<<<< ..
|
|
||||||
|
|
||||||
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.016056 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.295949 s ] [ CPU TIME: 12.082436 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.294035 s ] [ CPU TIME: 18.572226 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
|
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.016056 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.317603 s ] [ CPU TIME: 13.530348 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.295683 s ] [ CPU TIME: 18.686879 s ] <<<<< ..
|
||||||
|
|
||||||
AO map initialized : 18638565
|
AO map initialized : 18638565
|
||||||
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.016449 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.376687 s ] [ CPU TIME: 17.481683 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.297159 s ] [ CPU TIME: 18.789696 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.016449 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 0.377656 s ] [ CPU TIME: 17.547505 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 0.297979 s ] [ CPU TIME: 18.846878 s ] <<<<< ..
|
||||||
|
|
||||||
Providing the AO integrals
|
Providing the AO integrals
|
||||||
Sorting the map
|
Sorting the map
|
||||||
AO integrals provided:
|
AO integrals provided:
|
||||||
Size of AO map : 112.418842315674 MB
|
Size of AO map : 112.418842315674 MB
|
||||||
Number of AO integrals : 9711827
|
Number of AO integrals : 9711827
|
||||||
cpu time : 366.595469000000 s
|
cpu time : 349.234772000000 s
|
||||||
wall time : 5.86772394180298 s ( x 62.4766046657873 )
|
wall time : 5.59250211715698 s ( x 62.4469628591822 )
|
||||||
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
|
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.164585 GB ] [ VIRT MEM : 5.303703 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.165295 GB ] [ VIRT MEM : 5.301445 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 6.314765 s ] [ CPU TIME: 388.951007 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 5.930901 s ] [ CPU TIME: 370.958687 s ] <<<<< ..
|
||||||
|
|
||||||
Read mo_occ
|
Read mo_occ
|
||||||
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.167931 GB ] [ VIRT MEM : 5.438202 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.165359 GB ] [ VIRT MEM : 5.301445 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 6.321476 s ] [ CPU TIME: 389.412543 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 5.934762 s ] [ CPU TIME: 371.225654 s ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ IO READ: level_shift ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.167931 GB ] [ VIRT MEM : 5.438202 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.165359 GB ] [ VIRT MEM : 5.301445 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 6.321993 s ] [ CPU TIME: 389.449371 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 5.935542 s ] [ CPU TIME: 371.281386 s ] <<<<< ..
|
||||||
|
|
||||||
* mo_label no_label
|
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
|
||||||
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.171131 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.165359 GB ] [ VIRT MEM : 5.301445 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 6.451817 s ] [ CPU TIME: 398.072389 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 5.936292 s ] [ CPU TIME: 371.335068 s ] <<<<< ..
|
||||||
|
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.171131 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
|
|
||||||
.. >>>>> [ WALL TIME: 6.452172 s ] [ CPU TIME: 398.098392 s ] <<<<< ..
|
|
||||||
|
|
||||||
* Nuclear repulsion energy 209.0820443771775
|
|
||||||
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
|
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.174938 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
|
|
||||||
.. >>>>> [ WALL TIME: 6.515651 s ] [ CPU TIME: 402.591996 s ] <<<<< ..
|
|
||||||
|
|
||||||
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
|
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.174950 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.435944 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 6.519518 s ] [ CPU TIME: 402.865863 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 5.940300 s ] [ CPU TIME: 371.599827 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
|
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.435944 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 6.520968 s ] [ CPU TIME: 402.968349 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 5.941699 s ] [ CPU TIME: 371.698655 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
|
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.435944 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 6.521733 s ] [ CPU TIME: 403.022402 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 5.942441 s ] [ CPU TIME: 371.751048 s ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
|
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.435944 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 6.522495 s ] [ CPU TIME: 403.075846 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 5.943179 s ] [ CPU TIME: 371.803089 s ] <<<<< ..
|
||||||
|
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.441101 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.438667 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 6.522949 s ] [ CPU TIME: 403.107969 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 5.943590 s ] [ CPU TIME: 371.831921 s ] <<<<< ..
|
||||||
|
|
||||||
Energy of the guess = -248.550726625465
|
Energy of the guess = -262.703010944997
|
||||||
==== ================ ================ ================ ================
|
==== ================ ================ ================ ================
|
||||||
N Energy Energy diff DIIS error Level shift
|
N Energy Energy diff DIIS error Level shift
|
||||||
==== ================ ================ ================ ================
|
==== ================ ================ ================ ================
|
||||||
1 -261.4818703793 -12.9311437538 0.4647151577 0.0000000000 1
|
1 -262.7030109450 -0.0000000000 0.0000001463 0.0000000000 1
|
||||||
2 -262.0831609273 -0.6012905480 0.2634112865 0.0000000000 2
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
||||||
3 -262.2817044719 -0.1985435447 0.0432183583 0.0000000000 3
|
|
||||||
4 -262.2879916725 -0.0062872006 0.0210754643 0.0000000000 4
|
.. >>>>> [ RES MEM : 0.168201 GB ] [ VIRT MEM : 5.438667 GB ] <<<<< ..
|
||||||
5 -262.2892736833 -0.0012820108 0.0079854167 0.0000000000 5
|
.. >>>>> [ WALL TIME: 5.988346 s ] [ CPU TIME: 375.031933 s ] <<<<< ..
|
||||||
6 -262.2894442956 -0.0001706123 0.0016211584 0.0000000000 6
|
|
||||||
7 -262.2894536655 -0.0000093699 0.0005059583 0.0000000000 7
|
|
||||||
8 -262.2894537719 -0.0000001064 0.0010474641 0.5000000000 0
|
|
||||||
9 -262.2894542362 -0.0000004643 0.0005541421 0.2500000000 1
|
|
||||||
10 -262.2894546020 -0.0000003658 0.0003893982 0.1250000000 0
|
|
||||||
11 -262.2894548148 -0.0000002128 0.0002402589 0.0625000000 1
|
|
||||||
12 -262.2894549059 -0.0000000910 0.0001335684 0.0312500000 0
|
|
||||||
13 -262.2894549365 -0.0000000306 0.0000695011 0.0156250000 1
|
|
||||||
14 -262.2894549452 -0.0000000088 0.0000348956 0.0078125000 0
|
|
||||||
15 -262.2894549476 -0.0000000023 0.0000172419 0.0039062500 1
|
|
||||||
16 -262.2894549467 0.0000000009 0.0000250295 0.0078125000 0
|
|
||||||
17 -262.2894549479 -0.0000000012 0.0000125477 0.0039062500 1
|
|
||||||
18 -262.2894549482 -0.0000000003 0.0000060943 0.0019531250 0
|
|
||||||
19 -262.2894549483 -0.0000000001 0.0000030383 0.0009765625 1
|
|
||||||
==== ================ ================ ================ ================
|
==== ================ ================ ================ ================
|
||||||
|
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.176819 GB ] [ VIRT MEM : 5.441101 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.169956 GB ] [ VIRT MEM : 5.438850 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 10.420848 s ] [ CPU TIME: 667.241039 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 6.116018 s ] [ CPU TIME: 383.554222 s ] <<<<< ..
|
||||||
|
|
||||||
MOs are now **Canonical**
|
MOs are now **Canonical**
|
||||||
|
|
||||||
@ -242,120 +216,120 @@ Eigenvalues
|
|||||||
-----------
|
-----------
|
||||||
|
|
||||||
======== ================
|
======== ================
|
||||||
1 -15.5839338268
|
1 -15.5950841990
|
||||||
2 -15.5838961264
|
2 -15.5950630204
|
||||||
3 -11.2990674030
|
3 -11.2871365673
|
||||||
4 -11.2990356893
|
4 -11.2870969200
|
||||||
5 -11.2979591258
|
5 -11.2859250433
|
||||||
6 -11.2979413954
|
6 -11.2859152788
|
||||||
7 -1.2974224930
|
7 -1.3085040758
|
||||||
8 -1.2109402633
|
8 -1.2204500800
|
||||||
9 -1.0502264350
|
9 -1.0540882665
|
||||||
10 -0.8914334708
|
10 -0.9024940345
|
||||||
11 -0.8846041680
|
11 -0.8878053045
|
||||||
12 -0.7144936226
|
12 -0.7263121712
|
||||||
13 -0.6844620017
|
13 -0.7020094593
|
||||||
14 -0.6754779105
|
14 -0.6764771914
|
||||||
15 -0.5956611336
|
15 -0.6089187869
|
||||||
16 -0.5943930705
|
16 -0.5724000631
|
||||||
17 -0.5496233782
|
17 -0.5485129547
|
||||||
18 -0.4928875046
|
18 -0.4987223423
|
||||||
19 -0.3904608107
|
19 -0.4326781271
|
||||||
20 -0.3830066256
|
20 -0.4091970842
|
||||||
21 -0.2024664294
|
21 -0.3577833549
|
||||||
22 -0.1142887204
|
22 0.0927443286
|
||||||
23 0.1349214532
|
23 0.1216705721
|
||||||
24 0.1955695368
|
24 0.1957464933
|
||||||
25 0.2072336048
|
25 0.2089398273
|
||||||
26 0.2391254276
|
26 0.2424194161
|
||||||
27 0.2422025625
|
27 0.2471508106
|
||||||
28 0.2815923933
|
28 0.3306657759
|
||||||
29 0.3367374803
|
29 0.3320740342
|
||||||
30 0.4382242800
|
30 0.4341341399
|
||||||
31 0.4527527002
|
31 0.4590972407
|
||||||
32 0.4612689470
|
32 0.4636990017
|
||||||
33 0.5934123178
|
33 0.5785536963
|
||||||
34 0.6111912106
|
34 0.6078428457
|
||||||
35 0.6374930718
|
35 0.6327495382
|
||||||
36 0.6461386523
|
36 0.6408453045
|
||||||
37 0.6634870244
|
37 0.6550976338
|
||||||
38 0.7108777587
|
38 0.7007492109
|
||||||
39 0.7119107615
|
39 0.7030937799
|
||||||
40 0.7245369893
|
40 0.7097068691
|
||||||
41 0.7569387053
|
41 0.7498893046
|
||||||
42 0.7777872887
|
42 0.7717211956
|
||||||
43 0.7879285806
|
43 0.7783767337
|
||||||
44 0.8067195863
|
44 0.8018308558
|
||||||
45 0.8500189883
|
45 0.8582236161
|
||||||
46 0.9114619036
|
46 0.9112357891
|
||||||
47 0.9417895543
|
47 0.9381628970
|
||||||
48 0.9572494918
|
48 0.9538534506
|
||||||
49 0.9807467654
|
49 0.9781890251
|
||||||
50 1.0691423789
|
50 1.0721947945
|
||||||
51 1.0691887430
|
51 1.0738058989
|
||||||
52 1.0709752578
|
52 1.0769261831
|
||||||
53 1.0927007274
|
53 1.1037956244
|
||||||
54 1.1123548789
|
54 1.1095557808
|
||||||
55 1.1425148277
|
55 1.1443336349
|
||||||
56 1.1505558465
|
56 1.1667959975
|
||||||
57 1.1889315797
|
57 1.1829247717
|
||||||
58 1.1993346093
|
58 1.1930358730
|
||||||
59 1.2615389002
|
59 1.2575894520
|
||||||
60 1.2850286926
|
60 1.2757183353
|
||||||
61 1.3126522687
|
61 1.3198525112
|
||||||
62 1.3797131576
|
62 1.3797093373
|
||||||
63 1.4001639317
|
63 1.3963368603
|
||||||
64 1.4162896972
|
64 1.4129546561
|
||||||
65 1.4329053314
|
65 1.4279483393
|
||||||
66 1.5225063316
|
66 1.5219426150
|
||||||
67 1.5884973356
|
67 1.5835624430
|
||||||
68 1.6359438899
|
68 1.6268184874
|
||||||
69 1.7402299671
|
69 1.7427144363
|
||||||
70 1.8050097748
|
70 1.8067847158
|
||||||
71 1.8164693439
|
71 1.8222285148
|
||||||
72 1.8268774029
|
72 1.8252943009
|
||||||
73 1.8358956546
|
73 1.8413402439
|
||||||
74 1.8889284596
|
74 1.8879348737
|
||||||
75 1.9045871683
|
75 1.9060700224
|
||||||
76 1.9185272349
|
76 1.9157660589
|
||||||
77 1.9197972170
|
77 1.9177801933
|
||||||
78 1.9615351397
|
78 1.9618326880
|
||||||
79 1.9718502546
|
79 1.9716490954
|
||||||
80 2.0327040148
|
80 2.0262550870
|
||||||
81 2.1164933909
|
81 2.1092051445
|
||||||
82 2.1317849849
|
82 2.1240967659
|
||||||
83 2.2083023567
|
83 2.2095638343
|
||||||
84 2.2353697324
|
84 2.2313782220
|
||||||
85 2.2598267749
|
85 2.2612677777
|
||||||
86 2.2835113584
|
86 2.2781352871
|
||||||
87 2.3437881816
|
87 2.3474949700
|
||||||
88 2.4465467698
|
88 2.4476313197
|
||||||
89 2.4656796513
|
89 2.4706952760
|
||||||
90 2.5203163039
|
90 2.5276077931
|
||||||
91 2.5303936594
|
91 2.5387660873
|
||||||
92 2.5517586420
|
92 2.5488935803
|
||||||
93 2.7024983895
|
93 2.6997824938
|
||||||
94 2.8092215821
|
94 2.8179050946
|
||||||
95 2.8496133869
|
95 2.8514477401
|
||||||
96 2.8619390325
|
96 2.8562876245
|
||||||
97 2.8783293400
|
97 2.8771196939
|
||||||
98 2.8944516606
|
98 2.8988501526
|
||||||
99 3.1137507990
|
99 3.1315069451
|
||||||
100 3.1656339826
|
100 3.1766624961
|
||||||
101 3.2037684621
|
101 3.2041387597
|
||||||
102 3.2184141037
|
102 3.2359888924
|
||||||
103 3.3211628587
|
103 3.3252468940
|
||||||
104 3.7580709015
|
104 3.7732923239
|
||||||
======== ================
|
======== ================
|
||||||
|
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.177052 GB ] [ VIRT MEM : 5.579823 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.171856 GB ] [ VIRT MEM : 5.577572 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 10.427656 s ] [ CPU TIME: 667.722789 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 6.122637 s ] [ CPU TIME: 384.018657 s ] <<<<< ..
|
||||||
|
|
||||||
* SCF energy -262.2894549483031
|
* SCF energy -262.7030109449970
|
||||||
|
|
||||||
.. >>>>> [ RES MEM : 0.177113 GB ] [ VIRT MEM : 5.579823 GB ] <<<<< ..
|
.. >>>>> [ RES MEM : 0.172337 GB ] [ VIRT MEM : 5.577572 GB ] <<<<< ..
|
||||||
.. >>>>> [ WALL TIME: 10.539869 s ] [ CPU TIME: 674.986200 s ] <<<<< ..
|
.. >>>>> [ WALL TIME: 6.262619 s ] [ CPU TIME: 393.184157 s ] <<<<< ..
|
||||||
|
|
||||||
Wall time: 0:00:14
|
Wall time: 0:00:08
|
||||||
|
|
||||||
|
|||||||
@ -31020,3 +31020,66 @@
|
|||||||
31.10 % in 16273 seconds
|
31.10 % in 16273 seconds
|
||||||
31.15 % in 16300 seconds
|
31.15 % in 16300 seconds
|
||||||
31.20 % in 16336 seconds
|
31.20 % in 16336 seconds
|
||||||
|
31.25 % in 16365 seconds
|
||||||
|
31.29 % in 16395 seconds
|
||||||
|
31.34 % in 16429 seconds
|
||||||
|
31.39 % in 16446 seconds
|
||||||
|
31.49 % in 16464 seconds
|
||||||
|
31.53 % in 16475 seconds
|
||||||
|
31.58 % in 16487 seconds
|
||||||
|
31.63 % in 16499 seconds
|
||||||
|
31.72 % in 16510 seconds
|
||||||
|
31.82 % in 16521 seconds
|
||||||
|
31.96 % in 16534 seconds
|
||||||
|
32.06 % in 16544 seconds
|
||||||
|
32.20 % in 16558 seconds
|
||||||
|
32.35 % in 16572 seconds
|
||||||
|
32.49 % in 16587 seconds
|
||||||
|
32.63 % in 16603 seconds
|
||||||
|
32.78 % in 16618 seconds
|
||||||
|
32.92 % in 16633 seconds
|
||||||
|
33.01 % in 16643 seconds
|
||||||
|
33.11 % in 16654 seconds
|
||||||
|
33.21 % in 16664 seconds
|
||||||
|
33.25 % in 16690 seconds
|
||||||
|
33.30 % in 16701 seconds
|
||||||
|
33.35 % in 16712 seconds
|
||||||
|
33.40 % in 16722 seconds
|
||||||
|
33.49 % in 16770 seconds
|
||||||
|
33.54 % in 16801 seconds
|
||||||
|
33.64 % in 16837 seconds
|
||||||
|
33.68 % in 16860 seconds
|
||||||
|
33.73 % in 16887 seconds
|
||||||
|
33.78 % in 16905 seconds
|
||||||
|
33.83 % in 16937 seconds
|
||||||
|
33.87 % in 16961 seconds
|
||||||
|
33.92 % in 16990 seconds
|
||||||
|
33.97 % in 17020 seconds
|
||||||
|
34.02 % in 17052 seconds
|
||||||
|
34.07 % in 17076 seconds
|
||||||
|
34.16 % in 17096 seconds
|
||||||
|
34.21 % in 17108 seconds
|
||||||
|
34.26 % in 17120 seconds
|
||||||
|
34.30 % in 17133 seconds
|
||||||
|
34.40 % in 17144 seconds
|
||||||
|
34.50 % in 17155 seconds
|
||||||
|
34.64 % in 17168 seconds
|
||||||
|
34.73 % in 17179 seconds
|
||||||
|
34.88 % in 17193 seconds
|
||||||
|
35.02 % in 17207 seconds
|
||||||
|
35.12 % in 17217 seconds
|
||||||
|
35.21 % in 17228 seconds
|
||||||
|
35.31 % in 17239 seconds
|
||||||
|
35.45 % in 17254 seconds
|
||||||
|
35.59 % in 17269 seconds
|
||||||
|
35.74 % in 17284 seconds
|
||||||
|
35.83 % in 17294 seconds
|
||||||
|
35.93 % in 17305 seconds
|
||||||
|
36.02 % in 17320 seconds
|
||||||
|
36.07 % in 17345 seconds
|
||||||
|
36.12 % in 17361 seconds
|
||||||
|
36.17 % in 17374 seconds
|
||||||
|
36.22 % in 17389 seconds
|
||||||
|
36.31 % in 17427 seconds
|
||||||
|
36.36 % in 17439 seconds
|
||||||
|
slurmstepd: error: *** JOB 490134 ON olympecomp226 CANCELLED AT 2020-11-10T09:52:16 ***
|
||||||
|
|||||||
396
pyrazine/cc-pvdz/slurm-493750.out
Normal file
396
pyrazine/cc-pvdz/slurm-493750.out
Normal file
@ -0,0 +1,396 @@
|
|||||||
|
+ INPUT=pyrazine
|
||||||
|
+ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc
|
||||||
|
++ QP_ROOT=/NOT/FOUND
|
||||||
|
++ case "$(ps -p $$ -ocomm=)" in
|
||||||
|
+++ ps -p 36986 -ocomm=
|
||||||
|
+++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]'
|
||||||
|
++ QP_ROOT=/users/p18005/veril/tmpdir/qp2
|
||||||
|
+++ cd /users/p18005/veril/tmpdir/qp2
|
||||||
|
+++ pwd -P
|
||||||
|
++ export QP_ROOT=/tmpdir/veril/qp2
|
||||||
|
++ QP_ROOT=/tmpdir/veril/qp2
|
||||||
|
++ WD=/users/p18005/veril/tmpdir/Ec/pyrazine/cc-pvdz
|
||||||
|
++ cd /tmpdir/veril/qp2/etc
|
||||||
|
++ for SCRIPT in '*.rc'
|
||||||
|
++ source 00.qp_root.rc
|
||||||
|
+++ export QP_ROOT=/tmpdir/veril/qp2
|
||||||
|
+++ QP_ROOT=/tmpdir/veril/qp2
|
||||||
|
++ for SCRIPT in '*.rc'
|
||||||
|
++ source autocomplete.rc
|
||||||
|
++++ ps -p 36986 -ocomm=
|
||||||
|
+++ [[ slurm_script == \z\s\h ]]
|
||||||
|
++ for SCRIPT in '*.rc'
|
||||||
|
++ source configure.rc
|
||||||
|
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
|
||||||
|
+++++ ps -p 36986 -ocomm=
|
||||||
|
++++ [[ slurm_script == \z\s\h ]]
|
||||||
|
+++ complete -F _configure_Complete configure
|
||||||
|
++ for SCRIPT in '*.rc'
|
||||||
|
++ source ezfio.rc
|
||||||
|
+++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
|
||||||
|
+++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
|
||||||
|
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
|
||||||
|
+++++ ps -p 36986 -ocomm=
|
||||||
|
++++ [[ slurm_script == \z\s\h ]]
|
||||||
|
+++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
|
||||||
|
++ for SCRIPT in '*.rc'
|
||||||
|
++ source irpf90.rc
|
||||||
|
+++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
|
||||||
|
+++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
|
||||||
|
+++ export PATH=/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
|
||||||
|
+++ PATH=/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
|
||||||
|
+++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
|
||||||
|
+++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
|
||||||
|
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
|
||||||
|
+++++ ps -p 36986 -ocomm=
|
||||||
|
++++ [[ slurm_script == \z\s\h ]]
|
||||||
|
+++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
|
||||||
|
++ for SCRIPT in '*.rc'
|
||||||
|
++ source libraries.rc
|
||||||
|
+++ QP_LIB=
|
||||||
|
++ for SCRIPT in '*.rc'
|
||||||
|
++ source local.rc
|
||||||
|
++ for SCRIPT in '*.rc'
|
||||||
|
++ source ninja.rc
|
||||||
|
+++ export NINJA=/tmpdir/veril/qp2/bin/ninja
|
||||||
|
+++ NINJA=/tmpdir/veril/qp2/bin/ninja
|
||||||
|
++ for SCRIPT in '*.rc'
|
||||||
|
++ source ocaml.rc
|
||||||
|
+++ [[ -z '' ]]
|
||||||
|
+++ export OPAMROOT=/tmpdir/veril/qp2/external/opam
|
||||||
|
+++ OPAMROOT=/tmpdir/veril/qp2/external/opam
|
||||||
|
+++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
|
||||||
|
+++ true
|
||||||
|
++ for SCRIPT in '*.rc'
|
||||||
|
++ source paths.rc
|
||||||
|
+++ QP_PYTHON=
|
||||||
|
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
|
||||||
|
+++ source ezfio.rc
|
||||||
|
++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
|
||||||
|
++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
|
||||||
|
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
|
||||||
|
++++++ ps -p 36986 -ocomm=
|
||||||
|
+++++ [[ slurm_script == \z\s\h ]]
|
||||||
|
++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
|
||||||
|
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
|
||||||
|
+++ source irpf90.rc
|
||||||
|
++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
|
||||||
|
++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
|
||||||
|
++++ export PATH=/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
|
||||||
|
++++ PATH=/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
|
||||||
|
++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
|
||||||
|
++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
|
||||||
|
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
|
||||||
|
++++++ ps -p 36986 -ocomm=
|
||||||
|
+++++ [[ slurm_script == \z\s\h ]]
|
||||||
|
++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
|
||||||
|
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
|
||||||
|
+++ source ninja.rc
|
||||||
|
++++ export NINJA=/tmpdir/veril/qp2/bin/ninja
|
||||||
|
++++ NINJA=/tmpdir/veril/qp2/bin/ninja
|
||||||
|
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
|
||||||
|
+++ source ocaml.rc
|
||||||
|
++++ [[ -z /tmpdir/veril/qp2/external/opam ]]
|
||||||
|
++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
|
||||||
|
++++ true
|
||||||
|
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
|
||||||
|
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
|
||||||
|
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
|
||||||
|
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
|
||||||
|
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
|
||||||
|
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
|
||||||
|
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
|
||||||
|
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
|
||||||
|
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
|
||||||
|
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
|
||||||
|
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
|
||||||
|
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
|
||||||
|
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
|
||||||
|
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
|
||||||
|
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
|
||||||
|
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
|
||||||
|
++++ qp_prepend_export PYTHONPATH /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
|
||||||
|
++++ eval 'value_1=${PYTHONPATH}'
|
||||||
|
+++++ value_1=
|
||||||
|
++++ [[ -z '' ]]
|
||||||
|
++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
|
||||||
|
+++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
|
||||||
|
+++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
|
||||||
|
++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml
|
||||||
|
++++ eval 'value_1=${PATH}'
|
||||||
|
+++++ value_1=/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
|
||||||
|
++++ [[ -z /usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ]]
|
||||||
|
++++ echo :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
|
||||||
|
+++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
|
||||||
|
+++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
|
||||||
|
++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib
|
||||||
|
++++ eval 'value_1=${LD_LIBRARY_PATH}'
|
||||||
|
+++++ value_1=/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
|
||||||
|
++++ [[ -z /usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ]]
|
||||||
|
++++ echo /tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
|
||||||
|
+++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
|
||||||
|
+++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
|
||||||
|
++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64
|
||||||
|
++++ eval 'value_1=${LIBRARY_PATH}'
|
||||||
|
+++++ value_1=/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
|
||||||
|
++++ [[ -z /usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]]
|
||||||
|
++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
|
||||||
|
+++ export LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
|
||||||
|
+++ LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
|
||||||
|
++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/veril/qp2/include
|
||||||
|
++++ eval 'value_1=${C_INCLUDE_PATH}'
|
||||||
|
+++++ value_1=
|
||||||
|
++++ [[ -z '' ]]
|
||||||
|
++++ echo /tmpdir/veril/qp2/include:
|
||||||
|
+++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:
|
||||||
|
+++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:
|
||||||
|
++ for SCRIPT in '*.rc'
|
||||||
|
++ source qp.rc
|
||||||
|
++++ ps -p 36986 -ocomm=
|
||||||
|
+++ [[ slurm_script == \z\s\h ]]
|
||||||
|
+++ source /tmpdir/veril/qp2/etc/ezfio.rc
|
||||||
|
++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
|
||||||
|
++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
|
||||||
|
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
|
||||||
|
++++++ ps -p 36986 -ocomm=
|
||||||
|
+++++ [[ slurm_script == \z\s\h ]]
|
||||||
|
++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
|
||||||
|
+++ complete -F _qp_Complete qp
|
||||||
|
++ cd /users/p18005/veril/tmpdir/Ec/pyrazine/cc-pvdz
|
||||||
|
++ [[ -z /tmpdir/veril/qp2 ]]
|
||||||
|
+ set -e
|
||||||
|
+ qp set_file pyrazine
|
||||||
|
+ case $1 in
|
||||||
|
+ [[ -d pyrazine ]]
|
||||||
|
+ ezfio set_file pyrazine
|
||||||
|
+ case $1 in
|
||||||
|
+ shift
|
||||||
|
+ _ezfio_set_file pyrazine
|
||||||
|
+ _require_first_argument pyrazine
|
||||||
|
+ [[ -z pyrazine ]]
|
||||||
|
+ return 0
|
||||||
|
+ [[ ! -d pyrazine ]]
|
||||||
|
+ export EZFIO_FILE=pyrazine
|
||||||
|
+ EZFIO_FILE=pyrazine
|
||||||
|
+ _ezfio_info 'Set file pyrazine'
|
||||||
|
+ :
|
||||||
|
+ return 0
|
||||||
|
+ qp set determinants n_states 1
|
||||||
|
+ case $1 in
|
||||||
|
+ ezfio set determinants n_states 1
|
||||||
|
+ case $1 in
|
||||||
|
+ shift
|
||||||
|
+ _ezfio_set determinants n_states 1
|
||||||
|
+ _require_ezfio_file
|
||||||
|
+ [[ -z pyrazine ]]
|
||||||
|
+ [[ ! -d pyrazine ]]
|
||||||
|
+ _require_first_argument determinants n_states 1
|
||||||
|
+ [[ -z determinants ]]
|
||||||
|
+ return 0
|
||||||
|
+ _require_second_argument determinants n_states 1
|
||||||
|
+ [[ -z n_states ]]
|
||||||
|
+ [[ -z 1 ]]
|
||||||
|
+ echo 1
|
||||||
|
+ _ezfio_py set determinants n_states
|
||||||
|
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states
|
||||||
|
+ return 0
|
||||||
|
+ qp set determinants read_wf True
|
||||||
|
+ case $1 in
|
||||||
|
+ ezfio set determinants read_wf True
|
||||||
|
+ case $1 in
|
||||||
|
+ shift
|
||||||
|
+ _ezfio_set determinants read_wf True
|
||||||
|
+ _require_ezfio_file
|
||||||
|
+ [[ -z pyrazine ]]
|
||||||
|
+ [[ ! -d pyrazine ]]
|
||||||
|
+ _require_first_argument determinants read_wf True
|
||||||
|
+ [[ -z determinants ]]
|
||||||
|
+ return 0
|
||||||
|
+ _require_second_argument determinants read_wf True
|
||||||
|
+ [[ -z read_wf ]]
|
||||||
|
+ [[ -z True ]]
|
||||||
|
+ echo True
|
||||||
|
+ _ezfio_py set determinants read_wf
|
||||||
|
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants read_wf
|
||||||
|
+ return 0
|
||||||
|
+ qp set determinants s2_eig False
|
||||||
|
+ case $1 in
|
||||||
|
+ ezfio set determinants s2_eig False
|
||||||
|
+ case $1 in
|
||||||
|
+ shift
|
||||||
|
+ _ezfio_set determinants s2_eig False
|
||||||
|
+ _require_ezfio_file
|
||||||
|
+ [[ -z pyrazine ]]
|
||||||
|
+ [[ ! -d pyrazine ]]
|
||||||
|
+ _require_first_argument determinants s2_eig False
|
||||||
|
+ [[ -z determinants ]]
|
||||||
|
+ return 0
|
||||||
|
+ _require_second_argument determinants s2_eig False
|
||||||
|
+ [[ -z s2_eig ]]
|
||||||
|
+ [[ -z False ]]
|
||||||
|
+ _ezfio_py set determinants s2_eig
|
||||||
|
+ echo False
|
||||||
|
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig
|
||||||
|
+ return 0
|
||||||
|
+ qp set determinants n_det_max 1e7
|
||||||
|
+ case $1 in
|
||||||
|
+ ezfio set determinants n_det_max 1e7
|
||||||
|
+ case $1 in
|
||||||
|
+ shift
|
||||||
|
+ _ezfio_set determinants n_det_max 1e7
|
||||||
|
+ _require_ezfio_file
|
||||||
|
+ [[ -z pyrazine ]]
|
||||||
|
+ [[ ! -d pyrazine ]]
|
||||||
|
+ _require_first_argument determinants n_det_max 1e7
|
||||||
|
+ [[ -z determinants ]]
|
||||||
|
+ return 0
|
||||||
|
+ _require_second_argument determinants n_det_max 1e7
|
||||||
|
+ [[ -z n_det_max ]]
|
||||||
|
+ [[ -z 1e7 ]]
|
||||||
|
+ echo 1e7
|
||||||
|
+ _ezfio_py set determinants n_det_max
|
||||||
|
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max
|
||||||
|
+ return 0
|
||||||
|
+ qp run scf
|
||||||
|
+ case $1 in
|
||||||
|
+ which qp_run
|
||||||
|
+ [[ 0 -eq 0 ]]
|
||||||
|
+ COMMAND='qp_$@'
|
||||||
|
+ eval 'qp_$@' pyrazine
|
||||||
|
++ qp_run scf pyrazine
|
||||||
|
0.02 % in 1 seconds
|
||||||
|
+ unset COMMAND
|
||||||
|
+ qp set_frozen_core
|
||||||
|
+ case $1 in
|
||||||
|
+ which qp_set_frozen_core
|
||||||
|
+ [[ 0 -eq 0 ]]
|
||||||
|
+ COMMAND='qp_$@'
|
||||||
|
+ eval 'qp_$@' pyrazine
|
||||||
|
++ qp_set_frozen_core pyrazine
|
||||||
|
+ unset COMMAND
|
||||||
|
+ qp set determinants n_states 10
|
||||||
|
+ case $1 in
|
||||||
|
+ ezfio set determinants n_states 10
|
||||||
|
+ case $1 in
|
||||||
|
+ shift
|
||||||
|
+ _ezfio_set determinants n_states 10
|
||||||
|
+ _require_ezfio_file
|
||||||
|
+ [[ -z pyrazine ]]
|
||||||
|
+ [[ ! -d pyrazine ]]
|
||||||
|
+ _require_first_argument determinants n_states 10
|
||||||
|
+ [[ -z determinants ]]
|
||||||
|
+ return 0
|
||||||
|
+ _require_second_argument determinants n_states 10
|
||||||
|
+ [[ -z n_states ]]
|
||||||
|
+ [[ -z 10 ]]
|
||||||
|
+ echo 10
|
||||||
|
+ _ezfio_py set determinants n_states
|
||||||
|
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states
|
||||||
|
+ return 0
|
||||||
|
+ qp run cis
|
||||||
|
+ case $1 in
|
||||||
|
+ which qp_run
|
||||||
|
+ [[ 0 -eq 0 ]]
|
||||||
|
+ COMMAND='qp_$@'
|
||||||
|
+ eval 'qp_$@' pyrazine
|
||||||
|
++ qp_run cis pyrazine
|
||||||
|
0.02 % in 1 seconds
|
||||||
|
+ unset COMMAND
|
||||||
|
+ qp run save_natorb
|
||||||
|
+ case $1 in
|
||||||
|
+ which qp_run
|
||||||
|
+ [[ 0 -eq 0 ]]
|
||||||
|
+ COMMAND='qp_$@'
|
||||||
|
+ eval 'qp_$@' pyrazine
|
||||||
|
++ qp_run save_natorb pyrazine
|
||||||
|
+ unset COMMAND
|
||||||
|
+ qp run scf
|
||||||
|
+ case $1 in
|
||||||
|
+ which qp_run
|
||||||
|
+ [[ 0 -eq 0 ]]
|
||||||
|
+ COMMAND='qp_$@'
|
||||||
|
+ eval 'qp_$@' pyrazine
|
||||||
|
++ qp_run scf pyrazine
|
||||||
|
0.02 % in 1 seconds
|
||||||
|
+ unset COMMAND
|
||||||
|
+ qp set_frozen_core
|
||||||
|
+ case $1 in
|
||||||
|
+ which qp_set_frozen_core
|
||||||
|
+ [[ 0 -eq 0 ]]
|
||||||
|
+ COMMAND='qp_$@'
|
||||||
|
+ eval 'qp_$@' pyrazine
|
||||||
|
++ qp_set_frozen_core pyrazine
|
||||||
|
+ unset COMMAND
|
||||||
|
+ qp set determinants n_states 1
|
||||||
|
+ case $1 in
|
||||||
|
+ ezfio set determinants n_states 1
|
||||||
|
+ case $1 in
|
||||||
|
+ shift
|
||||||
|
+ _ezfio_set determinants n_states 1
|
||||||
|
+ _require_ezfio_file
|
||||||
|
+ [[ -z pyrazine ]]
|
||||||
|
+ [[ ! -d pyrazine ]]
|
||||||
|
+ _require_first_argument determinants n_states 1
|
||||||
|
+ [[ -z determinants ]]
|
||||||
|
+ return 0
|
||||||
|
+ _require_second_argument determinants n_states 1
|
||||||
|
+ [[ -z n_states ]]
|
||||||
|
+ [[ -z 1 ]]
|
||||||
|
+ _ezfio_py set determinants n_states
|
||||||
|
+ echo 1
|
||||||
|
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states
|
||||||
|
+ return 0
|
||||||
|
+ qp run fci
|
||||||
|
+ case $1 in
|
||||||
|
+ which qp_run
|
||||||
|
+ [[ 0 -eq 0 ]]
|
||||||
|
+ COMMAND='qp_$@'
|
||||||
|
+ eval 'qp_$@' pyrazine
|
||||||
|
++ qp_run fci pyrazine
|
||||||
|
0.02 % in 0 seconds
|
||||||
|
50.00 % in 1 seconds
|
||||||
|
16.67 % in 0 seconds
|
||||||
|
9.09 % in 0 seconds
|
||||||
|
4.76 % in 0 seconds
|
||||||
|
2.44 % in 0 seconds
|
||||||
|
1.23 % in 1 seconds
|
||||||
|
0.62 % in 1 seconds
|
||||||
|
0.31 % in 0 seconds
|
||||||
|
0.16 % in 1 seconds
|
||||||
|
0.08 % in 1 seconds
|
||||||
|
0.04 % in 1 seconds
|
||||||
|
0.02 % in 1 seconds
|
||||||
|
16.97 % in 11 seconds
|
||||||
|
0.01 % in 1 seconds
|
||||||
|
8.83 % in 11 seconds
|
||||||
|
0.00 % in 1 seconds
|
||||||
|
4.43 % in 11 seconds
|
||||||
|
9.01 % in 21 seconds
|
||||||
|
0.00 % in 1 seconds
|
||||||
|
2.07 % in 11 seconds
|
||||||
|
4.54 % in 21 seconds
|
||||||
|
6.81 % in 31 seconds
|
||||||
|
0.00 % in 1 seconds
|
||||||
|
0.87 % in 11 seconds
|
||||||
|
1.84 % in 21 seconds
|
||||||
|
3.00 % in 31 seconds
|
||||||
|
4.17 % in 41 seconds
|
||||||
|
5.24 % in 51 seconds
|
||||||
|
6.22 % in 61 seconds
|
||||||
|
7.38 % in 71 seconds
|
||||||
|
8.44 % in 81 seconds
|
||||||
|
9.56 % in 91 seconds
|
||||||
|
10.65 % in 101 seconds
|
||||||
|
16.67 % in 1 seconds
|
||||||
|
16.67 % in 1 seconds
|
||||||
|
16.67 % in 1 seconds
|
||||||
|
16.67 % in 1 seconds
|
||||||
|
16.67 % in 0 seconds
|
||||||
|
16.67 % in 0 seconds
|
||||||
|
16.67 % in 0 seconds
|
||||||
|
16.67 % in 0 seconds
|
||||||
|
16.67 % in 0 seconds
|
||||||
|
0.00 % in 1 seconds
|
||||||
|
0.33 % in 11 seconds
|
||||||
|
0.78 % in 21 seconds
|
||||||
|
1.41 % in 31 seconds
|
||||||
Loading…
Reference in New Issue
Block a user