From e54c21c3941f1edc45661acc7cd18b7a23c2a02b Mon Sep 17 00:00:00 2001 From: 2487 Date: Sat, 12 Dec 2020 09:13:25 +0100 Subject: [PATCH] update benzene furan --- benzene/cc-pvdz/benzene.restart.nofci.out | 42 + benzene/cc-pvdz/benzene.restart2.nofci.out | 501 ++++++++ benzene/cc-pvdz/run_restart.sh | 4 +- furan/cc-pvdz/furan.restart.nofci.out | 40 + furan/cc-pvdz/furan.restart.slaves.out | 1303 ++++++++++++++++++++ furan/cc-pvdz/furan.restart2.nofci.out | 792 ++++++++++++ furan/cc-pvdz/run_restart.sh | 6 +- 7 files changed, 2683 insertions(+), 5 deletions(-) create mode 100644 benzene/cc-pvdz/benzene.restart2.nofci.out create mode 100644 furan/cc-pvdz/furan.restart.slaves.out create mode 100644 furan/cc-pvdz/furan.restart2.nofci.out diff --git a/benzene/cc-pvdz/benzene.restart.nofci.out b/benzene/cc-pvdz/benzene.restart.nofci.out index 3a2b722..27ed904 100644 --- a/benzene/cc-pvdz/benzene.restart.nofci.out +++ b/benzene/cc-pvdz/benzene.restart.nofci.out @@ -633,3 +633,45 @@ Summary at N_det = 41942967 * Number of unique beta determinants 5326600 * Number of unique alpha determinants 5444874 + +.. >>>>> [ RES MEM : 47.843937 GB ] [ VIRT MEM : 58.459358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165440.298964 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83885883 +* Number of threads for diagonalization 72 +* Memory(Gb) 121.0848652534187 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4374386523 0.006565 0.112E-02 + 2 -231.4466526238 0.008315 0.186E-03 + 3 -231.4469969778 0.008667 0.263E-04 + 4 -231.4470482432 0.008808 0.169E-05 + 5 -231.4470559556 0.008832 0.289E-06 + 6 -231.4470576606 0.008835 0.831E-07 + 7 -231.4470581064 0.008837 0.206E-07 + 8 -231.4470582219 0.008838 0.523E-08 + 9 -231.4470582507 0.008838 0.139E-08 + 10 -231.4470582579 0.008837 0.347E-09 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 126.239162 GB ] [ VIRT MEM : 148.105267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 897366.270916 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 46.864380 GB ] [ VIRT MEM : 57.480247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 897373.991738 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -231.4470582578609 +* S^2 of state 1 0.8837348627339337E-02 +* Saved determinants 83885883 +Wall time: 249:31:34 + diff --git a/benzene/cc-pvdz/benzene.restart2.nofci.out b/benzene/cc-pvdz/benzene.restart2.nofci.out new file mode 100644 index 0000000..3586e52 --- /dev/null +++ b/benzene/cc-pvdz/benzene.restart2.nofci.out @@ -0,0 +1,501 @@ +Date: 08/12/2020 10:15:43 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : benzene.restart + + +Task server running : tcp://172.28.1.116:41279 +* mo_num 114 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042016 s ] [ CPU TIME: 6.683384 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.049526 s ] [ CPU TIME: 7.214787 s ] <<<<< .. + +* N_int 2 + MO map initialized: 21487290 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.066835 s ] [ CPU TIME: 8.439598 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077590 s ] [ CPU TIME: 9.200873 s ] <<<<< .. + + AO map initialized : 26357430 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.099511 s ] [ CPU TIME: 10.703372 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.103145 s ] [ CPU TIME: 10.949333 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019989 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.108299 s ] [ CPU TIME: 11.281667 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.112513 s ] [ CPU TIME: 11.552249 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.128645 s ] [ CPU TIME: 12.671094 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130000 s ] [ CPU TIME: 12.766412 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021698 GB ] [ VIRT MEM : 5.074409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.244363 s ] [ CPU TIME: 18.689018 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021835 GB ] [ VIRT MEM : 5.074409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.248054 s ] [ CPU TIME: 18.934513 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021862 GB ] [ VIRT MEM : 5.074409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.284187 s ] [ CPU TIME: 21.384225 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021873 GB ] [ VIRT MEM : 5.074409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.287413 s ] [ CPU TIME: 21.604672 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.392503 0.000000 +C 6.000000 -1.205943 0.696252 0.000000 +C 6.000000 -1.205943 -0.696252 0.000000 +C 6.000000 0.000000 -1.392503 0.000000 +C 6.000000 1.205943 -0.696252 0.000000 +C 6.000000 1.205943 0.696252 0.000000 +H 1.000000 -2.141717 1.236521 0.000000 +H 1.000000 -2.141717 -1.236521 0.000000 +H 1.000000 0.000000 -2.473042 0.000000 +H 1.000000 2.141717 -1.236521 0.000000 +H 1.000000 2.141717 1.236521 0.000000 +H 1.000000 0.000000 2.473042 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 160.661808013916 MB + Number of AO integrals : 13722502 + cpu time : 535.123019000000 s + wall time : 8.54343104362488 s ( x 62.6356104786858 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.177013 GB ] [ VIRT MEM : 5.308308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.716167 s ] [ CPU TIME: 548.329129 s ] <<<<< .. + + Buffers : 51.06487 MB / core + 5.833333 % in 6.14812111854553 s 292.056533813477 MB + Molecular integrals provided: + Size of MO map 285.538722991943 MB + Number of MO integrals: 14850644 + cpu time : 505.234701000000 s + wall time : 8.97990202903748 s ( x 56.2628299692212 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.111526 GB ] [ VIRT MEM : 6.305401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.664962 s ] [ CPU TIME: 1053.931001 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.111526 GB ] [ VIRT MEM : 6.305401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.680312 s ] [ CPU TIME: 1055.018774 s ] <<<<< .. + +* Number of determinants 83885883 +* Dimension of the psi arrays 83885883 + Read psi_coef 83885883 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 2.357986 GB ] [ VIRT MEM : 7.555408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154.134571 s ] [ CPU TIME: 2577.847936 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 2.357986 GB ] [ VIRT MEM : 7.555408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154.135209 s ] [ CPU TIME: 2577.848406 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 7.359089 GB ] [ VIRT MEM : 12.555416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 674.590914 s ] [ CPU TIME: 8161.218351 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.359161 GB ] [ VIRT MEM : 12.555416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 674.704745 s ] [ CPU TIME: 8163.988026 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 7.359161 GB ] [ VIRT MEM : 12.555416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 674.705563 s ] [ CPU TIME: 8164.042440 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 9.857723 GB ] [ VIRT MEM : 15.055420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 682.433887 s ] [ CPU TIME: 8398.770635 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 9.877110 GB ] [ VIRT MEM : 15.078903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 682.437359 s ] [ CPU TIME: 8398.990754 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 9.877110 GB ] [ VIRT MEM : 15.078903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 682.438172 s ] [ CPU TIME: 8399.049016 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 9.877110 GB ] [ VIRT MEM : 15.078903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 682.456976 s ] [ CPU TIME: 8400.381333 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 9.877110 GB ] [ VIRT MEM : 15.078903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 682.457798 s ] [ CPU TIME: 8400.440323 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.877110 GB ] [ VIRT MEM : 15.078903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 682.496486 s ] [ CPU TIME: 8403.180531 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 5326600 +* Number of unique alpha determinants 5444874 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 24.327782 GB ] [ VIRT MEM : 34.541157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 746.441010 s ] [ CPU TIME: 9270.266692 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 24.327782 GB ] [ VIRT MEM : 34.541157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 746.471183 s ] [ CPU TIME: 9270.267633 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 24.329220 GB ] [ VIRT MEM : 34.607376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 746.528415 s ] [ CPU TIME: 9274.252486 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 24.329220 GB ] [ VIRT MEM : 34.607376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 746.529260 s ] [ CPU TIME: 9274.311511 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 24.329414 GB ] [ VIRT MEM : 34.607376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 746.550702 s ] [ CPU TIME: 9275.806398 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 24.329414 GB ] [ VIRT MEM : 34.607376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 746.582892 s ] [ CPU TIME: 9278.053354 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 27.845730 GB ] [ VIRT MEM : 40.757641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74243.014114 s ] [ CPU TIME: 4962172.946686 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.845730 GB ] [ VIRT MEM : 40.757641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74243.038701 s ] [ CPU TIME: 4962172.947593 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 27.845730 GB ] [ VIRT MEM : 40.757641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74243.099322 s ] [ CPU TIME: 4962172.949069 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.845730 GB ] [ VIRT MEM : 40.757641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74243.099596 s ] [ CPU TIME: 4962172.949283 s ] <<<<< .. + +* Nuclear repulsion energy 203.8798185608473 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 27.845730 GB ] [ VIRT MEM : 40.757641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74243.155612 s ] [ CPU TIME: 4962172.950899 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 32.533501 GB ] [ VIRT MEM : 45.445160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74247.860257 s ] [ CPU TIME: 4962228.944490 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 32.533501 GB ] [ VIRT MEM : 45.445160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74247.886060 s ] [ CPU TIME: 4962228.945384 s ] <<<<< .. + +* Target maximum memory (GB) 170 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 32.533501 GB ] [ VIRT MEM : 45.445160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74247.906669 s ] [ CPU TIME: 4962228.946587 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 35.033573 GB ] [ VIRT MEM : 47.945164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74249.801654 s ] [ CPU TIME: 4962230.816950 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 35.649754 GB ] [ VIRT MEM : 48.570168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74252.327325 s ] [ CPU TIME: 4962412.018984 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 35.649754 GB ] [ VIRT MEM : 48.570168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74252.404246 s ] [ CPU TIME: 4962417.468489 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 35.649754 GB ] [ VIRT MEM : 48.570168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74252.433077 s ] [ CPU TIME: 4962419.510759 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 35.649754 GB ] [ VIRT MEM : 48.570168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74252.433451 s ] [ CPU TIME: 4962419.537858 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83885883 +* Number of threads for diagonalization 72 +* Memory(Gb) 127.3348661921918 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4470582579 0.008837 0.347E-09 + 2 -231.4470582593 0.008837 0.119E-09 + 3 -231.4470582599 0.008837 0.362E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 90.656433 GB ] [ VIRT MEM : 144.868393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 297157.740740 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 35.031628 GB ] [ VIRT MEM : 47.993374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 297162.666734 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -231.4470582599289 +* S^2 of state 1 0.8837331136182777E-02 +* Saved determinants 83885883 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 31.903133 GB ] [ VIRT MEM : 44.865395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 298065.519884 s ] [ CPU TIME: ************** s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 31.903133 GB ] [ VIRT MEM : 44.865395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 298065.559527 s ] [ CPU TIME: ************** s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 27.871155 GB ] [ VIRT MEM : 33.691170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 298104.745722 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.871155 GB ] [ VIRT MEM : 33.691170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 298104.774171 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 83862055 + +.. >>>>> [ RES MEM : 27.871155 GB ] [ VIRT MEM : 33.691170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 298104.960183 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 83862055 +* Number of comb teeth 100 +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.4470582599289 + +.. >>>>> [ RES MEM : 50.370701 GB ] [ VIRT MEM : 56.193989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 298166.418114 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 83862055 + +.. >>>>> [ RES MEM : 50.370701 GB ] [ VIRT MEM : 56.193989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 298166.598700 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 83862055 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 84631024 +* Number of fragmented tasks 13016 +* Number of threads for PT2 72 +* Memory (Gb) 49.48220249954611 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 108 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 82.706699 GB ] [ VIRT MEM : 88.562393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 298454.134382 s ] [ CPU TIME: ************** s ] <<<<< .. + + 3 -231.5206017731 0.655E-04 0.5609982584 0.0099159224 9003.7017 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 52.412289 GB ] [ VIRT MEM : 57.543438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 307706.493052 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 83862055 + +.. >>>>> [ RES MEM : 52.412289 GB ] [ VIRT MEM : 57.543438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 307706.674274 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 83862055 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9087032923837770 + +Summary at N_det = 83885883 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.44705826 +# PT2 -0.07354351 0.00006546 +# rPT2 -0.07282142 0.00006482 +# +# E+PT2 -231.52060177 0.00006546 +# E+rPT2 -231.51987968 0.00006482 +# ============ ============================= + + N_det = 83885883 + N_states = 1 + + * State 1 + < S^2 > = 8.837331136182777E-003 + E = -231.447058259929 + Variance = 0.560998258355268 + PT norm = 9.957872451166573E-002 + PT2 = -7.354351314118623E-002 + rPT2 = -7.282142157755905E-002 + E+PT2 = -231.520601773070 +/- 6.546220437032755E-005 + E+rPT2 = -231.519879681506 +/- 6.481945964012265E-005 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 52.355495 GB ] [ VIRT MEM : 57.490040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 307753.464709 s ] [ CPU TIME: ************** s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.253598960833 + Vee = 278.687296886056 + Vecp = 0.000000000000000E+000 + T = 231.239425254001 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 52.352043 GB ] [ VIRT MEM : 57.486305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 309467.276562 s ] [ CPU TIME: ************** s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 52.352043 GB ] [ VIRT MEM : 57.486305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 309467.324250 s ] [ CPU TIME: ************** s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 52.352051 GB ] [ VIRT MEM : 57.486305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 309467.408248 s ] [ CPU TIME: ************** s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 52.352051 GB ] [ VIRT MEM : 57.486305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 309467.580350 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of unique beta determinants 13494337 +* Number of unique alpha determinants 13838024 diff --git a/benzene/cc-pvdz/run_restart.sh b/benzene/cc-pvdz/run_restart.sh index 251fcb4..4e74898 100644 --- a/benzene/cc-pvdz/run_restart.sh +++ b/benzene/cc-pvdz/run_restart.sh @@ -8,10 +8,10 @@ source ~/tmpdir/qp2/quantum_package.rc set -e -cp -r ${INPUT}.localized ${INPUT}.restart +##cp -r ${INPUT}.localized ${INPUT}.restart qp set_file ${INPUT}.restart qp set determinants n_states 1 qp set determinants read_wf True qp set determinants s2_eig False qp set determinants n_det_max 1e8 -qp run fci > ${INPUT}.restart.nofci.out +qp run fci > ${INPUT}.restart2.nofci.out diff --git a/furan/cc-pvdz/furan.restart.nofci.out b/furan/cc-pvdz/furan.restart.nofci.out index cb41c00..eed10e6 100644 --- a/furan/cc-pvdz/furan.restart.nofci.out +++ b/furan/cc-pvdz/furan.restart.nofci.out @@ -640,3 +640,43 @@ Summary at N_det = 41919613 * Number of unique beta determinants 4598811 * Number of unique alpha determinants 4621052 + +.. >>>>> [ RES MEM : 45.763725 GB ] [ VIRT MEM : 55.705627 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144452.658308 s ] [ CPU TIME: 9751851.536115 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83598126 +* Number of threads for diagonalization 72 +* Memory(Gb) 118.2909824736416 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.3050340184 0.005531 0.896E-03 + 2 -229.3123812270 0.006629 0.141E-03 + 3 -229.3126883101 0.006937 0.200E-04 + 4 -229.3127286682 0.007037 0.198E-05 + 5 -229.3127350916 0.007050 0.264E-06 + 6 -229.3127364745 0.007051 0.643E-07 + 7 -229.3127368257 0.007051 0.158E-07 + 8 -229.3127369120 0.007051 0.418E-08 + 9 -229.3127369339 0.007051 0.932E-09 + 10 -229.3127369389 0.007051 0.217E-09 + 11 -229.3127369400 0.007051 0.536E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 127.971096 GB ] [ VIRT MEM : 145.368389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 899382.261829 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 45.131565 GB ] [ VIRT MEM : 55.053917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 899390.760940 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -229.3127369400170 +* S^2 of state 1 0.7051297124020358E-02 diff --git a/furan/cc-pvdz/furan.restart.slaves.out b/furan/cc-pvdz/furan.restart.slaves.out new file mode 100644 index 0000000..566a039 --- /dev/null +++ b/furan/cc-pvdz/furan.restart.slaves.out @@ -0,0 +1,1303 @@ +Date: 08/12/2020 22:01:31 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : furan.restart + + +Date: 08/12/2020 22:01:31 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : furan.restart + + +Date: 08/12/2020 22:01:31 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : furan.restart + + +Date: 08/12/2020 22:01:31 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : furan.restart + + +Date: 08/12/2020 22:01:31 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : furan.restart + + +Date: 08/12/2020 22:01:31 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : furan.restart + + +Date: 08/12/2020 22:01:31 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : furan.restart + + +Date: 08/12/2020 22:01:31 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : furan.restart + + +Date: 08/12/2020 22:01:31 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : furan.restart + + +Task server running : tcp://172.28.0.166:41279 +Task server running : tcp://172.28.0.169:41279 +Task server running : tcp://172.28.0.170:41279 +Task server running : tcp://172.28.0.165:41279 +Task server running : tcp://172.28.0.164:41279 +Task server running : tcp://172.28.0.167:41279 +Task server running : tcp://172.28.0.163:41279 +Task server running : tcp://172.28.0.171:41279 +Task server running : tcp://172.28.0.168:41279 + MPI size: 9 +* mo_num 90 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025764 GB ] [ VIRT MEM : 5.000160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041805 s ] [ CPU TIME: 3.397149 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025764 GB ] [ VIRT MEM : 5.000160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056289 s ] [ CPU TIME: 4.163504 s ] <<<<< .. + +* N_int 2 + MO map initialized: 8386560 + MO map initialized: 8386560 + MO map initialized: 8386560 + MO map initialized: 8386560 + MO map initialized: 8386560 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + MO map initialized: 8386560 + MO map initialized: 8386560 + MO map initialized: 8386560 + +.. >>>>> [ RES MEM : 0.025928 GB ] [ VIRT MEM : 5.000160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109132 s ] [ CPU TIME: 7.154014 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025928 GB ] [ VIRT MEM : 5.000160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.127321 s ] [ CPU TIME: 8.295321 s ] <<<<< .. + + AO map initialized : 10399080 + AO map initialized : 10399080 + AO map initialized : 10399080 + AO map initialized : 10399080 + AO map initialized : 10399080 + AO map initialized : 10399080 + AO map initialized : 10399080 + AO map initialized : 10399080 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026169 GB ] [ VIRT MEM : 5.000160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.156449 s ] [ CPU TIME: 10.096530 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026203 GB ] [ VIRT MEM : 5.000160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.183262 s ] [ CPU TIME: 11.830943 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026241 GB ] [ VIRT MEM : 5.000290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.192449 s ] [ CPU TIME: 12.403636 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + MO map initialized: 8386560 + +.. >>>>> [ RES MEM : 0.026283 GB ] [ VIRT MEM : 5.000290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.204449 s ] [ CPU TIME: 13.160126 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026474 GB ] [ VIRT MEM : 5.000290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.221002 s ] [ CPU TIME: 14.229901 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + AO map initialized : 10399080 + + Providing the AO integrals + Providing the AO integrals + Providing the AO integrals + Providing the AO integrals + Providing the AO integrals + Providing the AO integrals + Providing the AO integrals + Providing the AO integrals +.. >>>>> [ RES MEM : 0.026474 GB ] [ VIRT MEM : 5.000290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.232943 s ] [ CPU TIME: 15.004877 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027908 GB ] [ VIRT MEM : 5.144840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.350777 s ] [ CPU TIME: 21.331062 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.028049 GB ] [ VIRT MEM : 5.144840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.365031 s ] [ CPU TIME: 22.254513 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.028084 GB ] [ VIRT MEM : 5.144840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.556074 s ] [ CPU TIME: 35.379164 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.028095 GB ] [ VIRT MEM : 5.144840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.576408 s ] [ CPU TIME: 36.798135 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.092041 -0.317778 +C 6.000000 0.000000 -1.092041 -0.317778 +C 6.000000 0.000000 0.716234 0.986050 +C 6.000000 0.000000 -0.716234 0.986050 +O 8.000000 0.000000 0.000000 -1.132150 +H 1.000000 0.000000 2.044409 -0.813693 +H 1.000000 0.000000 -2.044409 -0.813693 +H 1.000000 0.000000 1.371462 1.837134 +H 1.000000 0.000000 -1.371462 1.837134 +================ ============ ============ ============ ============ + + Sorting the map + Sorting the map + Sorting the map + Sorting the map + Sorting the map + Sorting the map + Sorting the map + Sorting the map + Sorting the map + AO integrals provided: + Size of AO map : 64.4195499420166 MB + Number of AO integrals : 5464954 + cpu time : 232.614977000000 s + wall time : 3.75130510330200 s ( x 62.0090796654332 ) + + AO -> MO integrals transformation + --------------------------------- + + AO integrals provided: + Size of AO map : 64.4195499420166 MB + Number of AO integrals : 5464954 + cpu time : 238.796737000000 s + wall time : 3.79143095016479 s ( x 62.9832746893678 ) + + AO -> MO integrals transformation + --------------------------------- + + AO integrals provided: + Size of AO map : 64.4195499420166 MB + Number of AO integrals : 5464954 + cpu time : 238.386204000000 s + wall time : 3.80836892127991 s ( x 62.5953548428506 ) + + AO -> MO integrals transformation + --------------------------------- + + AO integrals provided: + Size of AO map : 64.4195499420166 MB + Number of AO integrals : 5464954 + cpu time : 241.631174000000 s + wall time : 3.83727192878723 s ( x 62.9695206605719 ) + + AO -> MO integrals transformation + --------------------------------- + + AO integrals provided: + Size of AO map : 64.4195499420166 MB + Number of AO integrals : 5464954 + cpu time : 244.035661000000 s + wall time : 3.86910915374756 s ( x 63.0728292489838 ) + + AO -> MO integrals transformation + --------------------------------- + + AO integrals provided: + Size of AO map : 64.4195499420166 MB + Number of AO integrals : 5464954 + cpu time : 246.164469000000 s + wall time : 3.89270687103271 s ( x 63.2373505520835 ) + + AO -> MO integrals transformation + --------------------------------- + + AO integrals provided: + Size of AO map : 64.4195499420166 MB + Number of AO integrals : 5464954 + cpu time : 248.603740000000 s + wall time : 3.90391111373901 s ( x 63.6806865620199 ) + + AO -> MO integrals transformation + --------------------------------- + + AO integrals provided: + Size of AO map : 64.4195499420166 MB + Number of AO integrals : 5464954 + cpu time : 246.019085000000 s + wall time : 3.90534210205078 s ( x 62.9955272985713 ) + + AO -> MO integrals transformation + --------------------------------- + + AO integrals provided: + Size of AO map : 64.4195499420166 MB + Number of AO integrals : 5464954 + cpu time : 246.924485000000 s + wall time : 3.91490697860718 s ( x 63.0728868781064 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + + Buffers : 25.31765 MB / core + Buffers : 25.31765 MB / core + Buffers : 25.31765 MB / core + Buffers : 25.31765 MB / core + Buffers : 25.31765 MB / core + Buffers : 25.31765 MB / core + Buffers : 25.31765 MB / core + Buffers : 25.31765 MB / core +.. >>>>> [ RES MEM : 0.104828 GB ] [ VIRT MEM : 5.279926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.219722 s ] [ CPU TIME: 262.308795 s ] <<<<< .. + + Buffers : 25.31765 MB / core + 23.15789 % in 2.67367506027222 s 3.30056381225586 MB + 23.15789 % in 2.67296004295349 s 3.45374298095703 MB + 11.57895 % in 2.67932510375977 s 3.14070892333984 MB + 69.47369 % in 3.88117408752441 s 123.792201995850 MB + 10.52632 % in 4.03581309318542 s 124.404022216797 MB + 1.052632 % in 4.08975791931152 s 123.915931701660 MB + 2.105263 % in 4.09280490875244 s 124.553501129150 MB + 1.052632 % in 4.11448192596436 s 123.937904357910 MB + 100.0000 % in 4.17010617256165 s 123.628456115723 MB + 90.52631 % in 4.21814322471619 s 125.997097015381 MB + 10.52632 % in 4.22074604034424 s 124.343006134033 MB + 100.0000 % in 4.22940897941589 s 123.435604095459 MB + Molecular integrals provided: + Size of MO map 122.970897674561 MB + Number of MO integrals: 6371771 + cpu time : 315.225239000000 s + wall time : 5.03277492523193 s ( x 62.6344797220339 ) + Molecular integrals provided: + Size of MO map 122.997791290283 MB + Number of MO integrals: 6375229 + cpu time : 317.644864000000 s + wall time : 4.94440507888794 s ( x 64.2432929608272 ) + Molecular integrals provided: + Size of MO map 123.097087860107 MB + Number of MO integrals: 6384450 + cpu time : 317.565206000000 s + wall time : 4.95791387557983 s ( x 64.0521828271695 ) + Molecular integrals provided: + Size of MO map 124.242069244385 MB + Number of MO integrals: 6399643 + cpu time : 318.091321000000 s + wall time : 5.11142683029175 s ( x 62.2314143508622 ) + Molecular integrals provided: + Size of MO map 125.844661712646 MB + Number of MO integrals: 6441086 + cpu time : 320.701589000000 s + wall time : 5.02751588821411 s ( x 63.7892740929598 ) + Molecular integrals provided: + Size of MO map 123.976203918457 MB + Number of MO integrals: 6386290 + cpu time : 317.049793000000 s + wall time : 5.05707979202271 s ( x 62.6942437214715 ) + Molecular integrals provided: + Size of MO map 123.569728851318 MB + Number of MO integrals: 6386579 + cpu time : 318.600239000000 s + wall time : 4.96598482131958 s ( x 64.1565068085207 ) + Molecular integrals provided: + Size of MO map 122.734958648682 MB + Number of MO integrals: 6376023 + cpu time : 319.745064000000 s + wall time : 5.00130796432495 s ( x 63.9322885694677 ) + Molecular integrals provided: + Size of MO map 123.269340515137 MB + Number of MO integrals: 6387505 + cpu time : 319.934936000000 s + wall time : 4.96101784706116 s ( x 64.4897772721228 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.837997 GB ] [ VIRT MEM : 6.089275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.135292 s ] [ CPU TIME: 583.730907 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.838234 GB ] [ VIRT MEM : 6.089275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.171619 s ] [ CPU TIME: 586.303432 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.838234 GB ] [ VIRT MEM : 6.089275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.173969 s ] [ CPU TIME: 586.470658 s ] <<<<< .. + +* Number of virtual MOs 0 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 +* Number of active MOs 85 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 + 84 85 86 87 88 89 + 90 + 84 85 86 87 88 89 + 90 + 84 85 86 87 88 89 + 90 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 +* Number of inactive MOs 0 + 84 85 86 87 88 89 + 90 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 0.838234 GB ] [ VIRT MEM : 6.089275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.189677 s ] [ CPU TIME: 587.583785 s ] <<<<< .. + + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + * mo_label Natural +* Number of determinants 1 +* Dimension of the psi arrays 41919613 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.150654 GB ] [ VIRT MEM : 6.401779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.679242 s ] [ CPU TIME: 595.659174 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.150654 GB ] [ VIRT MEM : 6.401779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.688203 s ] [ CPU TIME: 595.659798 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.399868 GB ] [ VIRT MEM : 7.651295 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.070096 s ] [ CPU TIME: 597.032294 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 4.742531 GB ] [ VIRT MEM : 9.994576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.978188 s ] [ CPU TIME: 612.309089 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.742531 GB ] [ VIRT MEM : 9.994576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.978383 s ] [ CPU TIME: 612.309232 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 4.742531 GB ] [ VIRT MEM : 9.994576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.978772 s ] [ CPU TIME: 612.309541 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 4.742531 GB ] [ VIRT MEM : 11.556595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.010908 s ] [ CPU TIME: 612.311115 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.742531 GB ] [ VIRT MEM : 11.556595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.018635 s ] [ CPU TIME: 612.311795 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.742531 GB ] [ VIRT MEM : 11.556595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.018829 s ] [ CPU TIME: 612.311928 s ] <<<<< .. + +* Nuclear repulsion energy 161.1082298389516 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 4.742531 GB ] [ VIRT MEM : 11.556595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.024599 s ] [ CPU TIME: 612.312506 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 5.365528 GB ] [ VIRT MEM : 13.442467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.432384 s ] [ CPU TIME: 638.326698 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 5.365528 GB ] [ VIRT MEM : 13.442467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.457606 s ] [ CPU TIME: 638.755580 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.368042 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.537144 s ] [ CPU TIME: 643.422332 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.368042 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.550813 s ] [ CPU TIME: 644.389994 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + + Providing the one-electron integrals + Providing the one-electron integrals + Providing the one-electron integrals + Providing the one-electron integrals +.. >>>>> [ RES MEM : 5.368252 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.572065 s ] [ CPU TIME: 645.835300 s ] <<<<< .. + + Providing the one-electron integrals + Providing the one-electron integrals + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 5.368252 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.605925 s ] [ CPU TIME: 648.176245 s ] <<<<< .. + +* PT2 Energy denominator -228.6415303935705 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.368431 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.619932 s ] [ CPU TIME: 649.153761 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.368431 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.634444 s ] [ CPU TIME: 650.166903 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + + Diagonalization of H using Lapack + Diagonalization of H using Lapack + Diagonalization of H using Lapack + Diagonalization of H using Lapack + Diagonalization of H using Lapack + Diagonalization of H using Lapack +.. >>>>> [ RES MEM : 5.368431 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.637083 s ] [ CPU TIME: 650.350689 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 5.369251 GB ] [ VIRT MEM : 13.508686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.639354 s ] [ CPU TIME: 650.503501 s ] <<<<< .. + +* Energy of state 1 -228.6415303935705 +* S^2 of state 1 0.000000000000000 + Providing the one-electron integrals + Providing the one-electron integrals +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + Diagonalization of H using Lapack + Diagonalization of H using Lapack + + Switched to qp_run master : tcp://172.28.0.162:41279 + Switched to qp_run master : tcp://172.28.0.162:41279 + Switched to qp_run master : tcp://172.28.0.162:41279 + Switched to qp_run master : tcp://172.28.0.162:41279 + Switched to qp_run master : tcp://172.28.0.162:41279 + Switched to qp_run master : tcp://172.28.0.162:41279 + Switched to qp_run master : tcp://172.28.0.162:41279 + Switched to qp_run master : tcp://172.28.0.162:41279 +.. >>>>> [ RES MEM : 5.386669 GB ] [ VIRT MEM : 15.088318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.662841 s ] [ CPU TIME: 652.155753 s ] <<<<< .. + + Switched to qp_run master : tcp://172.28.0.162:41279 + davidson.00000002 +* Broadcast time 6.522017002105713 + +.. >>>>> [ RES MEM : 5.386559 GB ] [ VIRT MEM : 16.650337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 400.695302 s ] [ CPU TIME: 668.310423 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 3100701 +* Number of unique alpha determinants 3138402 + 1 : Davidson done + 5 : Davidson done + 4 : Davidson done + 3 : Davidson done + 2 : Davidson done + 6 : Davidson done + 8 : Davidson done + 7 : Davidson done + 0 : Davidson done + ---------- + davidson.00000003 +* Broadcast time 6.623932123184204 + +.. >>>>> [ RES MEM : 13.384022 GB ] [ VIRT MEM : 27.655666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2117.512139 s ] [ CPU TIME: 111665.327678 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 3100701 +* Number of unique alpha determinants 3138402 + 3 : Davidson done + 5 : Davidson done + 6 : Davidson done + 2 : Davidson done + 8 : Davidson done + 0 : Davidson done + 7 : Davidson done + 4 : Davidson done + 1 : Davidson done + ---------- + davidson.00000004 +* Broadcast time 7.182302951812744 + +.. >>>>> [ RES MEM : 13.405678 GB ] [ VIRT MEM : 27.689819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3813.311149 s ] [ CPU TIME: 222028.258133 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 3100701 +* Number of unique alpha determinants 3138402 + 6 : Davidson done + 5 : Davidson done + 3 : Davidson done + 4 : Davidson done + 0 : Davidson done + 7 : Davidson done + 2 : Davidson done + 1 : Davidson done + 8 : Davidson done + ---------- + pt2.00000005 + Using pt2-matching weight in selection + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.403179 GB ] [ VIRT MEM : 27.687866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6011.120012 s ] [ CPU TIME: 331964.934441 s ] <<<<< .. + +* Number of generators 1091985 + +.. >>>>> [ RES MEM : 13.403179 GB ] [ VIRT MEM : 27.687866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6011.129693 s ] [ CPU TIME: 331964.937415 s ] <<<<< .. + +* Number of selectors 41898323 +* Broadcast time 7.618607044219971 +* Target maximum memory (GB) 170 + +.. >>>>> [ RES MEM : 13.403263 GB ] [ VIRT MEM : 27.687866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6012.654846 s ] [ CPU TIME: 331997.480578 s ] <<<<< .. + +* Number of generators 41898323 +* Number of comb teeth 100 +* Number of core MOs 5 +* pt2_n_tasks_max 638 + N_det 41919613 + N_det_generators 41898323 + N_det_selectors 41898323 + pt2_e0_denominator -390.413628221421 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + Number of threads 72 + Running PT2 + +.. >>>>> [ RES MEM : 19.024281 GB ] [ VIRT MEM : 33.309479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6018.642185 s ] [ CPU TIME: 332003.518091 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 3100701 +* Number of unique alpha determinants 3138402 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 27.535347 GB ] [ VIRT MEM : 35.743229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6160.970952 s ] [ CPU TIME: 342204.428804 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.536247 GB ] [ VIRT MEM : 35.743229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6161.137532 s ] [ CPU TIME: 342216.366877 s ] <<<<< .. + +* Number of selectors 41898323 + 8 : PT2 done + ------- + 6 : PT2 done + ------- + 0 : PT2 done + ------- + 1 : PT2 done + ------- + 7 : PT2 done + ------- + 3 : PT2 done + ------- + 2 : PT2 done + ------- + 5 : PT2 done + ------- + 4 : PT2 done + ------- + ---------- + davidson.00000006 +* Broadcast time 13.47077393531799 + +.. >>>>> [ RES MEM : 38.185246 GB ] [ VIRT MEM : 50.377857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9413.363768 s ] [ CPU TIME: 518972.494268 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 4572338 +* Number of unique alpha determinants 4612009 + 1 : Davidson done + 2 : Davidson done + 8 : Davidson done + 0 : Davidson done + 7 : Davidson done + 6 : Davidson done + 3 : Davidson done + 4 : Davidson done + 5 : Davidson done + ---------- + davidson.00000007 +* Broadcast time 13.96566915512085 + +.. >>>>> [ RES MEM : 33.764263 GB ] [ VIRT MEM : 44.656357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16545.342558 s ] [ CPU TIME: 987204.673529 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 4572338 +* Number of unique alpha determinants 4612009 + 4 : Davidson done + 3 : Davidson done + 5 : Davidson done + 0 : Davidson done + 8 : Davidson done + 2 : Davidson done + 6 : Davidson done + 1 : Davidson done + 7 : Davidson done + ---------- + davidson.00000008 +* Broadcast time 13.75415802001953 + +.. >>>>> [ RES MEM : 33.783062 GB ] [ VIRT MEM : 44.694412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23619.926535 s ] [ CPU TIME: 1457006.993978 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 4572338 +* Number of unique alpha determinants 4612009 + 5 : Davidson done + 8 : Davidson done + 1 : Davidson done + 7 : Davidson done + 0 : Davidson done + 2 : Davidson done + 4 : Davidson done + 3 : Davidson done + 6 : Davidson done + ---------- + davidson.00000009 +* Broadcast time 13.27760410308838 + +.. >>>>> [ RES MEM : 33.782150 GB ] [ VIRT MEM : 44.694412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30714.539482 s ] [ CPU TIME: 1928108.642284 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 4572338 +* Number of unique alpha determinants 4612009 + 1 : Davidson done + 4 : Davidson done + 2 : Davidson done + 3 : Davidson done + 0 : Davidson done + 5 : Davidson done + 6 : Davidson done + 7 : Davidson done + 8 : Davidson done + ---------- + davidson.00000010 +* Broadcast time 13.74512004852295 + +.. >>>>> [ RES MEM : 33.783718 GB ] [ VIRT MEM : 44.694412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37828.815742 s ] [ CPU TIME: 2394585.397730 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 4572338 +* Number of unique alpha determinants 4612009 + 5 : Davidson done + 6 : Davidson done + 0 : Davidson done + 4 : Davidson done + 7 : Davidson done + 8 : Davidson done + 1 : Davidson done + 3 : Davidson done + 2 : Davidson done + ---------- + davidson.00000011 +* Broadcast time 14.02665114402771 + +.. >>>>> [ RES MEM : 33.783413 GB ] [ VIRT MEM : 44.694412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44996.482315 s ] [ CPU TIME: 2864723.232075 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 4572338 +* Number of unique alpha determinants 4612009 + 3 : Davidson done + 0 : Davidson done + 2 : Davidson done + 5 : Davidson done + 8 : Davidson done + 1 : Davidson done + 6 : Davidson done + 7 : Davidson done + 4 : Davidson done + ---------- + davidson.00000012 +* Broadcast time 15.02229213714600 + +.. >>>>> [ RES MEM : 33.782177 GB ] [ VIRT MEM : 44.694412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52172.589777 s ] [ CPU TIME: 3332300.623376 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 4572338 +* Number of unique alpha determinants 4612009 + 0 : Davidson done + 5 : Davidson done + 4 : Davidson done + 1 : Davidson done + 8 : Davidson done + 7 : Davidson done + 2 : Davidson done + 6 : Davidson done + 3 : Davidson done + ---------- + davidson.00000013 +* Broadcast time 13.68234610557556 + +.. >>>>> [ RES MEM : 33.784336 GB ] [ VIRT MEM : 44.694412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59382.173047 s ] [ CPU TIME: 3802255.883040 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 4572338 +* Number of unique alpha determinants 4612009 + 5 : Davidson done + 6 : Davidson done + 7 : Davidson done + 4 : Davidson done + 1 : Davidson done + 3 : Davidson done + 8 : Davidson done + 0 : Davidson done + 2 : Davidson done + ---------- + davidson.00000014 +* Broadcast time 14.51096892356873 + +.. >>>>> [ RES MEM : 33.778416 GB ] [ VIRT MEM : 44.688934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66616.502208 s ] [ CPU TIME: 4273597.782886 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 4572338 +* Number of unique alpha determinants 4612009 + 8 : Davidson done + 0 : Davidson done + 4 : Davidson done + 6 : Davidson done + 3 : Davidson done + 2 : Davidson done + 5 : Davidson done + 1 : Davidson done + 7 : Davidson done + ---------- + davidson.00000015 +* Broadcast time 13.84220695495605 + +.. >>>>> [ RES MEM : 33.751114 GB ] [ VIRT MEM : 44.661430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73784.818021 s ] [ CPU TIME: 4744934.241967 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 4572338 +* Number of unique alpha determinants 4612009 + 0 : Davidson done + 7 : Davidson done + 5 : Davidson done + 8 : Davidson done + 1 : Davidson done + 3 : Davidson done + 2 : Davidson done + 6 : Davidson done + 4 : Davidson done + ---------- + davidson.00000016 +* Broadcast time 14.70761919021606 + +.. >>>>> [ RES MEM : 33.751045 GB ] [ VIRT MEM : 44.661430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80946.114522 s ] [ CPU TIME: 5215686.508126 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 4572338 +* Number of unique alpha determinants 4612009 + 3 : Davidson done + 7 : Davidson done + 4 : Davidson done + 1 : Davidson done + 2 : Davidson done + 0 : Davidson done + 8 : Davidson done + 6 : Davidson done + 5 : Davidson done + ---------- + davidson.00000017 +* Broadcast time 14.62246704101562 + +.. >>>>> [ RES MEM : 33.751156 GB ] [ VIRT MEM : 44.661430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88196.007857 s ] [ CPU TIME: 5683404.464789 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 4572338 +* Number of unique alpha determinants 4612009 + 2 : Davidson done + 7 : Davidson done + 4 : Davidson done + 6 : Davidson done + 3 : Davidson done + 8 : Davidson done + 1 : Davidson done + 5 : Davidson done + 0 : Davidson done + ---------- + pt2.00000018 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 36.094547 GB ] [ VIRT MEM : 47.004692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96356.116502 s ] [ CPU TIME: 6152000.113168 s ] <<<<< .. + +* Number of generators 83629162 + +.. >>>>> [ RES MEM : 36.094547 GB ] [ VIRT MEM : 47.004692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96356.320824 s ] [ CPU TIME: 6152000.289787 s ] <<<<< .. + +* Number of selectors 83629162 +* Broadcast time 28.80620002746582 + +.. >>>>> [ RES MEM : 36.094616 GB ] [ VIRT MEM : 47.004692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96369.771348 s ] [ CPU TIME: 6152455.282163 s ] <<<<< .. + +* Number of generators 83629162 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 + N_det 83664815 + N_det_generators 83629162 + N_det_selectors 83629162 + pt2_e0_denominator -390.421844962665 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + Number of threads 72 + Running PT2 + +.. >>>>> [ RES MEM : 41.698856 GB ] [ VIRT MEM : 52.610161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96382.185437 s ] [ CPU TIME: 6152469.803796 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 4572338 +* Number of unique alpha determinants 4612009 + +.. >>>>> [ RES MEM : 48.095493 GB ] [ VIRT MEM : 53.330532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96651.268137 s ] [ CPU TIME: 6171701.275179 s ] <<<<< .. + +* Number of selectors 83629162 + 8 : PT2 done + ------- + 1 : PT2 done + ------- + 2 : PT2 done + ------- + 0 : PT2 done + ------- + 3 : PT2 done + ------- + 4 : PT2 done + ------- + 6 : PT2 done + ------- + 7 : PT2 done + ------- + 5 : PT2 done + ------- + ---------- + davidson.00000019 +* Broadcast time 28.92955183982849 + +.. >>>>> [ RES MEM : 47.267643 GB ] [ VIRT MEM : 51.713020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103819.001514 s ] [ CPU TIME: 6513087.208984 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 6747536 +* Number of unique alpha determinants 6868850 + 7 : Davidson done + 1 : Davidson done + 2 : Davidson done + 0 : Davidson done + 8 : Davidson done + 4 : Davidson done + 3 : Davidson done + 5 : Davidson done + 6 : Davidson done + ---------- + davidson.00000020 +* Broadcast time 28.20003414154053 + +.. >>>>> [ RES MEM : 64.417580 GB ] [ VIRT MEM : 75.468910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133967.319824 s ] [ CPU TIME: 8548630.143981 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 6747536 +* Number of unique alpha determinants 6868850 + 5 : Davidson done + 4 : Davidson done + 7 : Davidson done + 1 : Davidson done + 6 : Davidson done + 2 : Davidson done + 8 : Davidson done + 0 : Davidson done + 3 : Davidson done + ---------- + davidson.00000021 +* Broadcast time 26.88339209556580 + +.. >>>>> [ RES MEM : 64.435837 GB ] [ VIRT MEM : 75.502666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164397.473980 s ] [ CPU TIME: ************** s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 6747536 +* Number of unique alpha determinants 6868850 + 1 : Davidson done + 5 : Davidson done + 2 : Davidson done + 8 : Davidson done + 3 : Davidson done + 4 : Davidson done + 7 : Davidson done + 0 : Davidson done + 6 : Davidson done + ---------- + davidson.00000022 +* Broadcast time 26.30948805809021 + +.. >>>>> [ RES MEM : 64.431217 GB ] [ VIRT MEM : 75.499599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194898.243278 s ] [ CPU TIME: ************** s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 6747536 +* Number of unique alpha determinants 6868850 + 5 : Davidson done + 8 : Davidson done + 1 : Davidson done + 6 : Davidson done + 4 : Davidson done + 2 : Davidson done + 7 : Davidson done + 0 : Davidson done + 3 : Davidson done + ---------- + davidson.00000023 +* Broadcast time 29.21908617019653 + +.. >>>>> [ RES MEM : 64.433872 GB ] [ VIRT MEM : 75.499599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 225336.581699 s ] [ CPU TIME: ************** s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 6747536 +* Number of unique alpha determinants 6868850 + 4 : Davidson done + 8 : Davidson done + 7 : Davidson done + 0 : Davidson done + 3 : Davidson done + 5 : Davidson done + 6 : Davidson done + 1 : Davidson done + 2 : Davidson done + ---------- + davidson.00000024 +* Broadcast time 26.68139410018921 + +.. >>>>> [ RES MEM : 64.433414 GB ] [ VIRT MEM : 75.499599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255866.844441 s ] [ CPU TIME: ************** s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 6747536 +* Number of unique alpha determinants 6868850 + 8 : Davidson done + 3 : Davidson done + 4 : Davidson done + 1 : Davidson done + 7 : Davidson done + 2 : Davidson done + 5 : Davidson done + 6 : Davidson done + 0 : Davidson done + ---------- + davidson.00000025 +* Broadcast time 26.41703605651855 + +.. >>>>> [ RES MEM : 64.433296 GB ] [ VIRT MEM : 75.499599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 286280.534186 s ] [ CPU TIME: ************** s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 6747536 +* Number of unique alpha determinants 6868850 diff --git a/furan/cc-pvdz/furan.restart2.nofci.out b/furan/cc-pvdz/furan.restart2.nofci.out new file mode 100644 index 0000000..2ceea08 --- /dev/null +++ b/furan/cc-pvdz/furan.restart2.nofci.out @@ -0,0 +1,792 @@ +Master : olympecomp148.bullx +Slaves : olympecomp153.bullx,olympecomp152.bullx,olympecomp146.bullx,olympecomp149.bullx,olympecomp151.bullx,olympecomp147.bullx,olympecomp145.bullx,olympecomp144.bullx,olympecomp150.bullx + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform furan.restart + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 08/12/2020 22:01:17 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : furan.restart + + +Task server running : tcp://172.28.0.162:41279 +* mo_num 90 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043776 s ] [ CPU TIME: 5.400063 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046364 s ] [ CPU TIME: 5.568172 s ] <<<<< .. + +* N_int 2 + MO map initialized: 8386560 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080832 s ] [ CPU TIME: 7.804298 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.110844 s ] [ CPU TIME: 9.768012 s ] <<<<< .. + + AO map initialized : 10399080 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.128809 s ] [ CPU TIME: 10.916584 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019749 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.132272 s ] [ CPU TIME: 11.140056 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.137040 s ] [ CPU TIME: 11.430445 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019829 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.156646 s ] [ CPU TIME: 12.700201 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020020 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.160778 s ] [ CPU TIME: 12.966383 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020020 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.161993 s ] [ CPU TIME: 13.045806 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021484 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.252371 s ] [ CPU TIME: 17.211152 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021622 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.270166 s ] [ CPU TIME: 18.381553 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021652 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.279369 s ] [ CPU TIME: 18.986212 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021664 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.282389 s ] [ CPU TIME: 19.184158 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.092041 -0.317778 +C 6.000000 0.000000 -1.092041 -0.317778 +C 6.000000 0.000000 0.716234 0.986050 +C 6.000000 0.000000 -0.716234 0.986050 +O 8.000000 0.000000 0.000000 -1.132150 +H 1.000000 0.000000 2.044409 -0.813693 +H 1.000000 0.000000 -2.044409 -0.813693 +H 1.000000 0.000000 1.371462 1.837134 +H 1.000000 0.000000 -1.371462 1.837134 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 64.4195499420166 MB + Number of AO integrals : 5464954 + cpu time : 240.915214000000 s + wall time : 3.84204196929932 s ( x 62.7049927942188 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.096920 GB ] [ VIRT MEM : 5.201584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.034746 s ] [ CPU TIME: 254.281271 s ] <<<<< .. + + Buffers : 25.31765 MB / core + 25.26316 % in 4.11583709716797 s 124.010326385498 MB + Molecular integrals provided: + Size of MO map 122.984992980957 MB + Number of MO integrals: 6368998 + cpu time : 317.244493000000 s + wall time : 4.85761499404907 s ( x 65.3086943672249 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.808311 GB ] [ VIRT MEM : 5.985493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.874773 s ] [ CPU TIME: 572.103646 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.808311 GB ] [ VIRT MEM : 5.985493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.888449 s ] [ CPU TIME: 573.044591 s ] <<<<< .. + +* Number of determinants 41919613 +* Dimension of the psi arrays 41919613 + Read psi_coef 41919613 1 +Starting slaves +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.430084 GB ] [ VIRT MEM : 6.610500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.832766 s ] [ CPU TIME: 1417.737248 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.430084 GB ] [ VIRT MEM : 6.610500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.833326 s ] [ CPU TIME: 1417.737622 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.929199 GB ] [ VIRT MEM : 9.109531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 354.146960 s ] [ CPU TIME: 4537.127386 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.929276 GB ] [ VIRT MEM : 9.109531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 354.242274 s ] [ CPU TIME: 4540.371163 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 3.929276 GB ] [ VIRT MEM : 9.109531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 354.243133 s ] [ CPU TIME: 4540.429822 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.174282 GB ] [ VIRT MEM : 10.359047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 358.262000 s ] [ CPU TIME: 4687.357974 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.194927 GB ] [ VIRT MEM : 10.376659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 358.278099 s ] [ CPU TIME: 4688.481046 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.194927 GB ] [ VIRT MEM : 10.376659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 358.278967 s ] [ CPU TIME: 4688.543196 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.194927 GB ] [ VIRT MEM : 10.376659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 358.295136 s ] [ CPU TIME: 4689.688943 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 5.194927 GB ] [ VIRT MEM : 10.376659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 358.295983 s ] [ CPU TIME: 4689.749388 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.194927 GB ] [ VIRT MEM : 10.376659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 358.304998 s ] [ CPU TIME: 4690.388244 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 3100701 +* Number of unique alpha determinants 3138402 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 12.423180 GB ] [ VIRT MEM : 20.113377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 392.683646 s ] [ CPU TIME: 5435.138282 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 12.423180 GB ] [ VIRT MEM : 20.113377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 392.718703 s ] [ CPU TIME: 5437.620885 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 12.426506 GB ] [ VIRT MEM : 20.179596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 392.785843 s ] [ CPU TIME: 5441.409487 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 12.426506 GB ] [ VIRT MEM : 20.179596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 392.786577 s ] [ CPU TIME: 5441.460337 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 12.426506 GB ] [ VIRT MEM : 20.179596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 392.804799 s ] [ CPU TIME: 5442.732359 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 12.426506 GB ] [ VIRT MEM : 20.179596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 392.821838 s ] [ CPU TIME: 5443.921350 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 13.946419 GB ] [ VIRT MEM : 25.052444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2083.337034 s ] [ CPU TIME: 117832.954500 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 13.946419 GB ] [ VIRT MEM : 25.052444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2083.337671 s ] [ CPU TIME: 117832.954907 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 13.946419 GB ] [ VIRT MEM : 25.052444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2083.358064 s ] [ CPU TIME: 117832.955617 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.946419 GB ] [ VIRT MEM : 25.052444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2083.358256 s ] [ CPU TIME: 117832.955749 s ] <<<<< .. + +* Nuclear repulsion energy 161.1082298389516 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 13.946419 GB ] [ VIRT MEM : 25.052444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2083.359088 s ] [ CPU TIME: 117832.956356 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.288967 GB ] [ VIRT MEM : 27.395725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2085.689158 s ] [ CPU TIME: 117874.888414 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 16.288967 GB ] [ VIRT MEM : 27.395725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2085.689753 s ] [ CPU TIME: 117874.888817 s ] <<<<< .. + +* Target maximum memory (GB) 170 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 16.288967 GB ] [ VIRT MEM : 27.395725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2085.698893 s ] [ CPU TIME: 117874.889641 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.538246 GB ] [ VIRT MEM : 28.645241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2086.649774 s ] [ CPU TIME: 117875.836844 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 17.851120 GB ] [ VIRT MEM : 28.957745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2087.763492 s ] [ CPU TIME: 117955.800066 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.851120 GB ] [ VIRT MEM : 28.957745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2087.765005 s ] [ CPU TIME: 117955.908139 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.851120 GB ] [ VIRT MEM : 28.957745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2087.765914 s ] [ CPU TIME: 117955.972522 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.851120 GB ] [ VIRT MEM : 28.957745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2087.766333 s ] [ CPU TIME: 117956.003199 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41919613 +* Number of threads for diagonalization 72 +* Memory(Gb) 64.86538222059608 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.3053983824 0.005385 0.203E-10 + 2 -229.3053983825 0.005385 0.961E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 43.460827 GB ] [ VIRT MEM : 77.087105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5487.021724 s ] [ CPU TIME: 344168.759426 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.537819 GB ] [ VIRT MEM : 28.675465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5489.234730 s ] [ CPU TIME: 344176.916226 s ] <<<<< .. + +* Energy of state 1 -229.3053983824690 +* S^2 of state 1 0.5384533447294257E-02 +* Saved determinants 41919613 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 15.980534 GB ] [ VIRT MEM : 27.114452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5937.765868 s ] [ CPU TIME: 348447.519387 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 15.980534 GB ] [ VIRT MEM : 27.114452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5937.776995 s ] [ CPU TIME: 348448.296240 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 14.103756 GB ] [ VIRT MEM : 20.678886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5960.284373 s ] [ CPU TIME: 349058.382993 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.103756 GB ] [ VIRT MEM : 20.678886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5960.302318 s ] [ CPU TIME: 349059.656391 s ] <<<<< .. + +* Number of generators 41898323 + +.. >>>>> [ RES MEM : 14.103756 GB ] [ VIRT MEM : 20.678886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5960.393093 s ] [ CPU TIME: 349066.175848 s ] <<<<< .. + +* Number of selectors 41898323 +* Number of comb teeth 100 +* Number of core MOs 5 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.3053983824690 + +.. >>>>> [ RES MEM : 25.347172 GB ] [ VIRT MEM : 31.927799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5988.679172 s ] [ CPU TIME: 350268.463553 s ] <<<<< .. + +* Number of generators 41898323 + +.. >>>>> [ RES MEM : 25.347172 GB ] [ VIRT MEM : 31.927799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5988.765591 s ] [ CPU TIME: 350268.549704 s ] <<<<< .. + +* Number of selectors 41898323 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* Number of tasks 42358556 +* Number of fragmented tasks 8832 +* Number of threads for PT2 72 +* Memory (Gb) 22.30611701387912 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 85 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 37.928867 GB ] [ VIRT MEM : 46.931458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6129.109455 s ] [ CPU TIME: 351682.230610 s ] <<<<< .. + + 3 -229.3722880152 0.336E-02 0.5613383092 0.0083126408 719.9859 + 4 -229.3710765974 0.234E-02 0.5458332398 0.0082364784 818.1035 + 5 -229.3712229519 0.168E-02 0.5460634534 0.0082747943 1025.0054 + 6 -229.3713384172 0.140E-02 0.5483370362 0.0082634452 1047.8816 + 9 -229.3702972620 0.107E-02 0.5380449532 0.0081537908 1141.6530 + 11 -229.3701560372 0.895E-03 0.5375726478 0.0081271909 1246.0991 + 15 -229.3696486029 0.712E-03 0.5306630162 0.0080960758 1290.2169 + 19 -229.3697489504 0.561E-03 0.5313838341 0.0081071512 1420.8341 + 20 -229.3696586141 0.528E-03 0.5300822732 0.0081052873 1442.5806 + 21 -229.3696842791 0.503E-03 0.5300529545 0.0081125944 1486.9855 + 24 -229.3698455918 0.461E-03 0.5319471017 0.0081246221 1491.8460 + 25 -229.3697518942 0.433E-03 0.5306769596 0.0081192350 1517.4680 + 27 -229.3698833098 0.420E-03 0.5315127827 0.0081411321 1647.1550 + 29 -229.3696743119 0.401E-03 0.5289697797 0.0081252972 1684.4590 + 35 -229.3695047465 0.350E-03 0.5265892636 0.0081174290 1802.3049 + 43 -229.3694659704 0.289E-03 0.5263831198 0.0081085149 1847.9185 + 44 -229.3694419611 0.283E-03 0.5261804158 0.0081052321 1861.3062 + 45 -229.3695130442 0.284E-03 0.5268974144 0.0081117638 1951.4746 + 54 -229.3694656688 0.248E-03 0.5261320639 0.0081114438 1976.3195 + 87 -229.3694701649 0.190E-03 0.5264109157 0.0081078521 2025.2571 + 91 -229.3695016791 0.184E-03 0.5267803490 0.0081106586 2039.9332 + 92 -229.3694992790 0.182E-03 0.5268187278 0.0081094658 2118.2728 + 97 -229.3694578517 0.172E-03 0.5263751817 0.0081051952 2150.3431 + 103 -229.3694192981 0.165E-03 0.5259436194 0.0081024050 2176.0551 + 107 -229.3693827910 0.161E-03 0.5254968378 0.0080995324 2212.3874 + 114 -229.3694168014 0.153E-03 0.5258606681 0.0081025865 2220.3831 + 118 -229.3693893377 0.150E-03 0.5255881465 0.0080998314 2225.3972 + 121 -229.3693571986 0.151E-03 0.5252327765 0.0080970778 2234.6704 + 123 -229.3693757175 0.149E-03 0.5253904801 0.0080995264 2268.8970 + 124 -229.3693842123 0.148E-03 0.5254486167 0.0081006548 2311.3572 + 134 -229.3694442809 0.146E-03 0.5260662078 0.0081065338 2345.9892 + 136 -229.3694547772 0.145E-03 0.5261591557 0.0081080026 2429.4914 + 148 -229.3694745502 0.141E-03 0.5264029811 0.0081092295 2432.6571 + 150 -229.3694855267 0.140E-03 0.5265570555 0.0081099016 2456.5699 + 156 -229.3694772836 0.133E-03 0.5264831945 0.0081088735 2551.8221 + 170 -229.3693829005 0.127E-03 0.5254576122 0.0081003826 2561.7570 + 171 -229.3693711319 0.127E-03 0.5253384443 0.0080991575 2681.4369 + 172 -229.3693798398 0.127E-03 0.5254130127 0.0081001403 2685.4923 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 30.034245 GB ] [ VIRT MEM : 35.183609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8839.700903 s ] [ CPU TIME: 532663.836491 s ] <<<<< .. + +* Number of generators 41898323 + +.. >>>>> [ RES MEM : 30.034245 GB ] [ VIRT MEM : 35.183609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8839.787198 s ] [ CPU TIME: 532663.922515 s ] <<<<< .. + +* Number of selectors 41898323 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9125274345146609 + +Summary at N_det = 41919613 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.30539838 +# PT2 -0.06397984 0.00011641 +# rPT2 -0.06346587 0.00011548 +# +# E+PT2 -229.36937823 0.00011641 +# E+rPT2 -229.36886425 0.00011548 +# ============ ============================= + + N_det = 41919613 + N_states = 1 + + * State 1 + < S^2 > = 5.384533447294257E-003 + E = -229.305398382469 + Variance = 0.525493682916126 + PT norm = 8.999158864224929E-002 + PT2 = -6.397984393807744E-002 + rPT2 = -6.346586650503586E-002 + E+PT2 = -229.369378226407 +/- 1.164113942040083E-004 + E+rPT2 = -229.368864248974 +/- 1.154762117170413E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 29.902065 GB ] [ VIRT MEM : 34.986164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8861.570376 s ] [ CPU TIME: 533812.497644 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -858.044615693146 + Vee = 238.540403206945 + Vecp = 0.000000000000000E+000 + T = 229.090584264781 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 29.902290 GB ] [ VIRT MEM : 34.986164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9278.708145 s ] [ CPU TIME: 563768.854814 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 29.902290 GB ] [ VIRT MEM : 34.986164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9278.725550 s ] [ CPU TIME: 563770.082280 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 29.902550 GB ] [ VIRT MEM : 34.986164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9278.748534 s ] [ CPU TIME: 563771.706096 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 29.902550 GB ] [ VIRT MEM : 34.986164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9278.809069 s ] [ CPU TIME: 563775.970133 s ] <<<<< .. + +* Number of unique beta determinants 4572338 +* Number of unique alpha determinants 4612009 + +.. >>>>> [ RES MEM : 45.115238 GB ] [ VIRT MEM : 55.946205 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16473.964256 s ] [ CPU TIME: 1037022.536843 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83664815 +* Number of threads for diagonalization 72 +* Memory(Gb) 124.5812725946307 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.3052541838 0.005443 0.938E-03 + 2 -229.3132536918 0.006649 0.162E-03 + 3 -229.3135613899 0.006940 0.243E-04 + 4 -229.3136067602 0.007050 0.159E-05 + 5 -229.3136133743 0.007068 0.233E-06 + 6 -229.3136146790 0.007069 0.622E-07 + 7 -229.3136150097 0.007070 0.153E-07 + 8 -229.3136150947 0.007070 0.409E-08 + 9 -229.3136151171 0.007070 0.997E-09 + 10 -229.3136151225 0.007070 0.244E-09 + 11 -229.3136151237 0.007070 0.601E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 129.808720 GB ] [ VIRT MEM : 151.827454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95264.157062 s ] [ CPU TIME: 6279975.383084 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 44.409672 GB ] [ VIRT MEM : 55.206829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95272.167515 s ] [ CPU TIME: 6279986.872595 s ] <<<<< .. + +* Energy of state 1 -229.3136151237129 +* S^2 of state 1 0.7070141102464096E-02 +* Saved determinants 83664815 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 40.480644 GB ] [ VIRT MEM : 45.572701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96218.281671 s ] [ CPU TIME: 6289914.960970 s ] <<<<< .. + +* Number of generators 83629162 + +.. >>>>> [ RES MEM : 40.480644 GB ] [ VIRT MEM : 45.572701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96218.469040 s ] [ CPU TIME: 6289927.742577 s ] <<<<< .. + +* Number of selectors 83629162 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.3136151237129 + +.. >>>>> [ RES MEM : 54.806328 GB ] [ VIRT MEM : 59.909134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96289.054536 s ] [ CPU TIME: 6292826.515067 s ] <<<<< .. + +* Number of generators 83629162 + +.. >>>>> [ RES MEM : 54.806328 GB ] [ VIRT MEM : 59.909134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96289.233502 s ] [ CPU TIME: 6292826.693536 s ] <<<<< .. + +* Number of selectors 83629162 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* Number of tasks 84108797 +* Number of fragmented tasks 9385 +* Number of threads for PT2 72 +* Memory (Gb) 26.54656742416322 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3739995743 0.456E-03 0.5031864093 0.0075409488 1154.3545 + 4 -229.3734234486 0.685E-03 0.4979273813 0.0074825729 1253.9152 + 5 -229.3731999371 0.640E-03 0.4964932203 0.0074525888 1455.2079 + 6 -229.3732259301 0.546E-03 0.4968747515 0.0074543966 1471.5034 + 7 -229.3730451711 0.548E-03 0.4945559000 0.0074486029 1711.4060 + 8 -229.3730059703 0.473E-03 0.4927763803 0.0074637842 1825.1362 + 9 -229.3732054627 0.459E-03 0.4946813402 0.0074824572 1937.5787 + 12 -229.3732092345 0.357E-03 0.4949514764 0.0074797964 1988.8102 + 14 -229.3730604789 0.334E-03 0.4934308315 0.0074626464 2069.5073 + 15 -229.3729302248 0.338E-03 0.4918356421 0.0074528648 2232.5801 + 17 -229.3728376759 0.349E-03 0.4902296600 0.0074516824 2234.4037 + 19 -229.3727462085 0.315E-03 0.4892386979 0.0074448810 2289.5353 + 20 -229.3726735169 0.307E-03 0.4881033265 0.0074418203 2457.3206 + 22 -229.3726905752 0.273E-03 0.4887312176 0.0074394114 2581.6186 + 27 -229.3725682271 0.290E-03 0.4875902061 0.0074235698 2801.0595 + 29 -229.3723533863 0.305E-03 0.4847884203 0.0074111713 2902.3336 + 32 -229.3723032766 0.312E-03 0.4838983056 0.0074103457 3079.0236 + 39 -229.3723254123 0.242E-03 0.4844688840 0.0074058778 3224.5338 + 40 -229.3723335757 0.236E-03 0.4847132497 0.0074046972 3406.7279 + 46 -229.3723429631 0.234E-03 0.4840338846 0.0074156780 3508.5235 + 50 -229.3724775395 0.228E-03 0.4857576626 0.0074233617 3623.8286 + 73 -229.3724760801 0.184E-03 0.4855106283 0.0074270601 3631.7261 + 76 -229.3724311636 0.180E-03 0.4849959928 0.0074231584 3655.0076 + 78 -229.3724413174 0.176E-03 0.4850679413 0.0074245066 3694.4746 + 79 -229.3724584927 0.175E-03 0.4852466064 0.0074259414 3707.4918 + 80 -229.3724510136 0.180E-03 0.4850326284 0.0074270464 3740.8858 + 83 -229.3724782314 0.176E-03 0.4852641701 0.0074304092 3794.2684 + 86 -229.3724893695 0.173E-03 0.4853910966 0.0074308916 3806.8236 + 87 -229.3724924527 0.172E-03 0.4855553318 0.0074297065 3855.7306 + 89 -229.3724975205 0.169E-03 0.4856225741 0.0074299683 3896.2495 + 91 -229.3725033125 0.165E-03 0.4857121449 0.0074304051 3923.9770 + 93 -229.3724704820 0.161E-03 0.4854036402 0.0074269408 3971.0866 + 97 -229.3725221367 0.157E-03 0.4859160257 0.0074329591 4007.7515 + 98 -229.3724782739 0.157E-03 0.4853163175 0.0074305612 4026.2542 + 103 -229.3724831696 0.151E-03 0.4853525531 0.0074311538 4055.4837 + 104 -229.3725094678 0.152E-03 0.4855834178 0.0074342797 4076.5036 + 105 -229.3725200911 0.151E-03 0.4857286559 0.0074347646 4104.1536 + 106 -229.3724956453 0.151E-03 0.4854637849 0.0074324419 4158.8277 + 113 -229.3724765850 0.146E-03 0.4852181954 0.0074314031 4204.0276 + 114 -229.3724944526 0.144E-03 0.4854391871 0.0074325816 4233.2727 + 116 -229.3725002881 0.143E-03 0.4854490265 0.0074337544 4241.2256 + 120 -229.3725444379 0.151E-03 0.4860212498 0.0074372744 4267.5816 + 122 -229.3725552065 0.151E-03 0.4861672771 0.0074378818 4282.3246 + 123 -229.3725668983 0.149E-03 0.4863002357 0.0074388407 4308.2946 + 125 -229.3725420956 0.148E-03 0.4860669097 0.0074361765 4354.8707 + 126 -229.3725529348 0.147E-03 0.4862133958 0.0074369771 4369.9496 + 127 -229.3725406535 0.147E-03 0.4861002520 0.0074356572 4380.3406 + 128 -229.3725608609 0.147E-03 0.4863979176 0.0074370390 4395.1737 + 131 -229.3725399706 0.143E-03 0.4862289977 0.0074344083 4470.1869 + 137 -229.3725235532 0.136E-03 0.4860172775 0.0074332364 4534.3566 + 143 -229.3725288900 0.132E-03 0.4861340240 0.0074327430 4545.3636 + 144 -229.3725234924 0.132E-03 0.4860463023 0.0074325984 4572.3039 + 145 -229.3725183937 0.131E-03 0.4860030944 0.0074320062 4635.1826 + 149 -229.3725126089 0.127E-03 0.4859420197 0.0074315559 4665.6144 + 153 -229.3725020744 0.125E-03 0.4858462783 0.0074302327 4677.2266 + 154 -229.3724904916 0.125E-03 0.4857076972 0.0074292788 4702.0206 + 155 -229.3725093136 0.126E-03 0.4858832646 0.0074313966 4707.9116 + 156 -229.3725063589 0.125E-03 0.4858910190 0.0074307990 4746.5486 + 158 -229.3725082870 0.124E-03 0.4858838498 0.0074311961 4755.5416 + 160 -229.3724901520 0.123E-03 0.4856979102 0.0074294611 4762.7208 + 162 -229.3724745753 0.122E-03 0.4855163945 0.0074281773 4809.9676 + 163 -229.3724865685 0.122E-03 0.4856612506 0.0074290766 4835.8636 + 165 -229.3724750824 0.121E-03 0.4855604847 0.0074276520 4899.4637 + 170 -229.3724587563 0.118E-03 0.4854265800 0.0074258919 4906.9293 + 172 -229.3724613932 0.117E-03 0.4854619616 0.0074262501 5024.2321 + 173 -229.3724698957 0.116E-03 0.4855397828 0.0074271721 5263.6056 + 181 -229.3724833388 0.113E-03 0.4856913884 0.0074285010 5266.3080 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 56.018291 GB ] [ VIRT MEM : 60.523483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101889.927429 s ] [ CPU TIME: 6644827.660328 s ] <<<<< .. + +* Number of generators 83629162 + +.. >>>>> [ RES MEM : 56.018291 GB ] [ VIRT MEM : 60.523483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101890.099438 s ] [ CPU TIME: 6644827.831860 s ] <<<<< .. + +* Number of selectors 83629162 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9197822724538243 + +Summary at N_det = 83664815 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.31361512 +# PT2 -0.05889399 0.00010900 +# rPT2 -0.05845965 0.00010820 +# +# E+PT2 -229.37250912 0.00010900 +# E+rPT2 -229.37207477 0.00010820 +# ============ ============================= + + N_det = 83664815 + N_states = 1 + + * State 1 + < S^2 > = 7.070141102464096E-003 + E = -229.313615123713 + Variance = 0.486009828255698 + PT norm = 8.619651046998569E-002 + PT2 = -5.889399320890897E-002 + rPT2 = -5.845964747424869E-002 + E+PT2 = -229.372509116922 +/- 1.089992028401311E-004 + E+rPT2 = -229.372074771187 +/- 1.081953290279573E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -858.047008080713 + Vee = 238.518653395881 + Vecp = 0.000000000000000E+000 + T = 229.106509722168 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0635 -229.40956534 + =========== =================== + +* Number of unique beta determinants 6747536 +* Number of unique alpha determinants 6868850 + +.. >>>>> [ RES MEM : 87.489643 GB ] [ VIRT MEM : 98.158081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133847.502125 s ] [ CPU TIME: 8800825.564971 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 166463414 +* Number of threads for diagonalization 72 +* Memory(Gb) 74.86262042447925 + Using swap space to reduce RAM + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.3129534730 0.007274 0.168E-02 + 2 -229.3269556639 0.008017 0.436E-03 + 3 -229.3277053511 0.008545 0.539E-04 + 1 -229.3277053511 0.008545 0.539E-04 + 2 -229.3278095199 0.008639 0.177E-04 diff --git a/furan/cc-pvdz/run_restart.sh b/furan/cc-pvdz/run_restart.sh index 251fcb4..61bfc63 100644 --- a/furan/cc-pvdz/run_restart.sh +++ b/furan/cc-pvdz/run_restart.sh @@ -1,6 +1,6 @@ #!/bin/bash -x -#SBATCH -N 1 # 1 noeud -#SBATCH -n 1 # 1 processus +#SBATCH -N 10 # 1 noeud +#SBATCH -n 10 # 1 processus #SBATCH -c 36 # 36 coeurs INPUT=$1 @@ -14,4 +14,4 @@ qp set determinants n_states 1 qp set determinants read_wf True qp set determinants s2_eig False qp set determinants n_det_max 1e8 -qp run fci > ${INPUT}.restart.nofci.out +qp srun fci > ${INPUT}.restart.nofci.out