From d736e7148efbf70862e7cc675d3683fe612ec62c Mon Sep 17 00:00:00 2001 From: 2487 Date: Thu, 26 Nov 2020 20:40:53 +0100 Subject: [PATCH] restart benzene --- benzene/cc-pvdz/benzene.restart.nofci.out | 341 ++++++++++++++++++++++ benzene/cc-pvdz/run_restart.sh | 17 ++ 2 files changed, 358 insertions(+) create mode 100644 benzene/cc-pvdz/benzene.restart.nofci.out create mode 100644 benzene/cc-pvdz/run_restart.sh diff --git a/benzene/cc-pvdz/benzene.restart.nofci.out b/benzene/cc-pvdz/benzene.restart.nofci.out new file mode 100644 index 0000000..23a7aab --- /dev/null +++ b/benzene/cc-pvdz/benzene.restart.nofci.out @@ -0,0 +1,341 @@ +Date: 26/11/2020 20:40:14 +=============== +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://172.28.1.42:41279 +* mo_num 114 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048775 s ] [ CPU TIME: 3.977816 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067310 s ] [ CPU TIME: 5.084859 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: 0.107764 s ] [ CPU TIME: 7.607544 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.122600 s ] [ CPU TIME: 8.539595 s ] <<<<< .. + + AO map initialized : 26357430 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019901 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.169785 s ] [ CPU TIME: 11.119536 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019939 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.173415 s ] [ CPU TIME: 11.337949 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019974 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.178427 s ] [ CPU TIME: 11.614179 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020027 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.182759 s ] [ CPU TIME: 11.842887 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.186720 s ] [ CPU TIME: 12.085510 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.187960 s ] [ CPU TIME: 12.163347 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021679 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.440065 s ] [ CPU TIME: 27.602680 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021816 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.443850 s ] [ CPU TIME: 27.869953 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021847 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.459130 s ] [ CPU TIME: 28.951204 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021858 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.462280 s ] [ CPU TIME: 29.173221 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 : 548.940613000000 s + wall time : 8.71407604217529 s ( x 62.9947007970989 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.177307 GB ] [ VIRT MEM : 5.306320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.964284 s ] [ CPU TIME: 563.093837 s ] <<<<< .. + + Buffers : 51.06487 MB / core + 10.00000 % in 3.18659687042236 s 34.8766632080078 MB + 63.33333 % in 5.55299901962280 s 238.496982574463 MB + Molecular integrals provided: + Size of MO map 235.518009185791 MB + Number of MO integrals: 12047304 + cpu time : 463.828800000000 s + wall time : 8.08847594261169 s ( x 57.3444000193483 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.971561 GB ] [ VIRT MEM : 6.164501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.993366 s ] [ CPU TIME: 1025.111169 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.971561 GB ] [ VIRT MEM : 6.164501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.009479 s ] [ CPU TIME: 1026.220729 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 83729073 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.595417 GB ] [ VIRT MEM : 6.788528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.501265 s ] [ CPU TIME: 1038.739868 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.595417 GB ] [ VIRT MEM : 6.788528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.501888 s ] [ CPU TIME: 1038.740345 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 4.090961 GB ] [ VIRT MEM : 9.284138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.266800 s ] [ CPU TIME: 1041.470312 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.091038 GB ] [ VIRT MEM : 9.284138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.508591 s ] [ CPU TIME: 1057.309126 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 4.091038 GB ] [ VIRT MEM : 9.284138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.509348 s ] [ CPU TIME: 1057.362339 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 4.091038 GB ] [ VIRT MEM : 11.779747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.510604 s ] [ CPU TIME: 1057.444030 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 4.104984 GB ] [ VIRT MEM : 11.799316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.513772 s ] [ CPU TIME: 1057.654767 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 4.104984 GB ] [ VIRT MEM : 11.799316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.514492 s ] [ CPU TIME: 1057.704930 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 4.104984 GB ] [ VIRT MEM : 11.799316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.534713 s ] [ CPU TIME: 1059.097191 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 4.104984 GB ] [ VIRT MEM : 11.799316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.535472 s ] [ CPU TIME: 1059.150222 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 5.486946 GB ] [ VIRT MEM : 13.696785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.428602 s ] [ CPU TIME: 1109.665027 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 5.486946 GB ] [ VIRT MEM : 13.696785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.480651 s ] [ CPU TIME: 1109.698077 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.490456 GB ] [ VIRT MEM : 13.763004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.548817 s ] [ CPU TIME: 1114.288216 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.490456 GB ] [ VIRT MEM : 13.763004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.550064 s ] [ CPU TIME: 1114.374907 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 5.490929 GB ] [ VIRT MEM : 13.763004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.583401 s ] [ CPU TIME: 1116.662619 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 5.490929 GB ] [ VIRT MEM : 13.763004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.639184 s ] [ CPU TIME: 1120.558493 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 5.491123 GB ] [ VIRT MEM : 13.763004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.676025 s ] [ CPU TIME: 1123.137333 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.491123 GB ] [ VIRT MEM : 13.763004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.676775 s ] [ CPU TIME: 1123.190162 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.491123 GB ] [ VIRT MEM : 13.763004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.692009 s ] [ CPU TIME: 1124.254352 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 5.491123 GB ] [ VIRT MEM : 13.763004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.694585 s ] [ CPU TIME: 1124.434248 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.491123 GB ] [ VIRT MEM : 13.763004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.694949 s ] [ CPU TIME: 1124.460750 s ] <<<<< .. + +* Nuclear repulsion energy 203.8798185608473 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.491123 GB ] [ VIRT MEM : 13.763004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.696239 s ] [ CPU TIME: 1124.551168 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 10.169842 GB ] [ VIRT MEM : 18.442711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.374548 s ] [ CPU TIME: 1141.919667 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 10.169842 GB ] [ VIRT MEM : 18.442711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.375207 s ] [ CPU TIME: 1141.920161 s ] <<<<< .. + +* Target maximum memory (GB) 170 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 10.169842 GB ] [ VIRT MEM : 18.442711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.432453 s ] [ CPU TIME: 1141.920982 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 10.170269 GB ] [ VIRT MEM : 18.442711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.466557 s ] [ CPU TIME: 1141.963418 s ] <<<<< .. + +* Energy of state 1 -230.7208638243201 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 10.170357 GB ] [ VIRT MEM : 23.435165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.562271 s ] [ CPU TIME: 1159.123568 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 10.170357 GB ] [ VIRT MEM : 23.435165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.563205 s ] [ CPU TIME: 1159.189446 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 10.170357 GB ] [ VIRT MEM : 26.554802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.564788 s ] [ CPU TIME: 1159.301259 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.170357 GB ] [ VIRT MEM : 26.554802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.565212 s ] [ CPU TIME: 1159.331615 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 10.170357 GB ] [ VIRT MEM : 26.554802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.565606 s ] [ CPU TIME: 1159.359247 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7208638243201 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* 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 : 10.171322 GB ] [ VIRT MEM : 33.418198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.397124 s ] [ CPU TIME: 1177.587936 s ] <<<<< .. + diff --git a/benzene/cc-pvdz/run_restart.sh b/benzene/cc-pvdz/run_restart.sh new file mode 100644 index 0000000..3ccdfc0 --- /dev/null +++ b/benzene/cc-pvdz/run_restart.sh @@ -0,0 +1,17 @@ +#!/bin/bash -x +#SBATCH -N 1 # 1 noeud +#SBATCH -n 1 # 1 processus +#SBATCH -c 36 # 36 coeurs + +INPUT=$1 +source ~/tmpdir/qp2/quantum_package.rc + +set -e + +cp -r ${INPUT} ${INPUT}.restart +qp set_file ${INPUT}.restart +qp set determinants n_states 1 +qp set determinants read_wf False +qp set determinants s2_eig False +qp set determinants n_det_max 1e8 +qp run fci > ${INPUT}.restart.nofci.out