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benzene/cc-pvdz/benzene.restart.nofci.out Normal file
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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 ] <<<<< ..

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benzene/cc-pvdz/run_restart.sh Normal file
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#!/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