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Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/Ec

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This commit is contained in:
Mickaël Véril 2020-12-15 10:10:40 +01:00
commit 8e4cc3aebc
7 changed files with 2683 additions and 5 deletions
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42
benzene/cc-pvdz/benzene.restart.nofci.out
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@ -633,3 +633,45 @@ Summary at N_det = 41942967
* Number of unique beta determinants 5326600 * Number of unique beta determinants 5326600
* Number of unique alpha determinants 5444874 * 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

501
benzene/cc-pvdz/benzene.restart2.nofci.out Normal file
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@ -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

4
benzene/cc-pvdz/run_restart.sh
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@ -8,10 +8,10 @@ source ~/tmpdir/qp2/quantum_package.rc
set -e set -e
cp -r ${INPUT}.localized ${INPUT}.restart ##cp -r ${INPUT}.localized ${INPUT}.restart
qp set_file ${INPUT}.restart qp set_file ${INPUT}.restart
qp set determinants n_states 1 qp set determinants n_states 1
qp set determinants read_wf True qp set determinants read_wf True
qp set determinants s2_eig False qp set determinants s2_eig False
qp set determinants n_det_max 1e8 qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.restart.nofci.out qp run fci > ${INPUT}.restart2.nofci.out

40
furan/cc-pvdz/furan.restart.nofci.out
View File

@ -640,3 +640,43 @@ Summary at N_det = 41919613
* Number of unique beta determinants 4598811 * Number of unique beta determinants 4598811
* Number of unique alpha determinants 4621052 * 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

1303
furan/cc-pvdz/furan.restart.slaves.out Normal file
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furan/cc-pvdz/furan.restart2.nofci.out Normal file
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@ -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

6
furan/cc-pvdz/run_restart.sh
View File

@ -1,6 +1,6 @@
#!/bin/bash -x #!/bin/bash -x
#SBATCH -N 1 # 1 noeud #SBATCH -N 10 # 1 noeud
#SBATCH -n 1 # 1 processus #SBATCH -n 10 # 1 processus
#SBATCH -c 36 # 36 coeurs #SBATCH -c 36 # 36 coeurs
INPUT=$1 INPUT=$1
@ -14,4 +14,4 @@ qp set determinants n_states 1
qp set determinants read_wf True qp set determinants read_wf True
qp set determinants s2_eig False qp set determinants s2_eig False
qp set determinants n_det_max 1e8 qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.restart.nofci.out qp srun fci > ${INPUT}.restart.nofci.out