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2487 2020-11-05 10:29:28 +01:00
parent 9d00dc4e17
commit bfbbb68667
10 changed files with 26253 additions and 2 deletions
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4407
benzene/cc-pvdz/slurm-490111.out
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105
benzene/cc-pvtz/benzene.fci.out
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@ -3610,3 +3610,108 @@ Iter Energy S^2 Residual
6 -231.5824950286 0.003821 0.886E-06 6 -231.5824950286 0.003821 0.886E-06
7 -231.5824969971 0.003772 0.104E-06 7 -231.5824969971 0.003772 0.104E-06
8 -231.5824973702 0.003758 0.253E-07 8 -231.5824973702 0.003758 0.253E-07
9 -231.5824974287 0.003756 0.230E-08
10 -231.5824974356 0.003756 0.186E-09
11 -231.5824974361 0.003756 0.136E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 34.280945 GB ] [ VIRT MEM : 40.388885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93503.897669 s ] [ CPU TIME: 6478947.273454 s ] <<<<< ..
.. >>>>> [ RES MEM : 28.968487 GB ] [ VIRT MEM : 34.371292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93504.490783 s ] [ CPU TIME: 6478953.976377 s ] <<<<< ..
* Energy of state 1 -231.5824974360692
* S^2 of state 1 0.3756349102618121E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 27.634964 GB ] [ VIRT MEM : 32.167370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93603.084011 s ] [ CPU TIME: 6480191.025373 s ] <<<<< ..
* Number of generators 5242754
.. >>>>> [ RES MEM : 27.634964 GB ] [ VIRT MEM : 32.167370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93603.096180 s ] [ CPU TIME: 6480191.899109 s ] <<<<< ..
* Number of selectors 5242754
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -231.5824974360692
.. >>>>> [ RES MEM : 29.443840 GB ] [ VIRT MEM : 33.974819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93607.870066 s ] [ CPU TIME: 6480373.048648 s ] <<<<< ..
* Number of generators 5242754
.. >>>>> [ RES MEM : 29.443840 GB ] [ VIRT MEM : 33.974819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93607.881768 s ] [ CPU TIME: 6480373.060263 s ] <<<<< ..
* Number of selectors 5242754
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 8806631
* Number of fragmented tasks 94474
* Number of threads for PT2 72
* Memory (Gb) 124.8080620675534
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7437239074 0.118E-02 1.1410724705 0.0260850643 7809.1221
4 -231.7436689593 0.846E-03 1.1411130081 0.0259976869 8303.3092
5 -231.7441528745 0.823E-03 1.1477693652 0.0260693206 9096.2233
6 -231.7450946598 0.119E-02 1.1525997345 0.0262410241 9674.2741
7 -231.7458761827 0.129E-02 1.1553682301 0.0264066592 10457.5501
8 -231.7453945632 0.121E-02 1.1531851081 0.0263326985 15367.7809
14 -231.7464719682 0.986E-03 1.1670831821 0.0263956620 15482.0500
15 -231.7465635790 0.922E-03 1.1679466418 0.0264053181 16231.4780
17 -231.7463882106 0.837E-03 1.1664204168 0.0263861483 17668.1403
18 -231.7462232776 0.806E-03 1.1665654821 0.0263396511 19078.0032
19 -231.7463746761 0.777E-03 1.1684996857 0.0263354386 19441.6439
20 -231.7460724569 0.797E-03 1.1668044371 0.0262672155 20023.6021
22 -231.7456516135 0.792E-03 1.1646281474 0.0261750384 20706.8631
23 -231.7455762988 0.760E-03 1.1647626026 0.0261503753 21711.9994
24 -231.7451824637 0.829E-03 1.1616095075 0.0260932431 25386.5687
28 -231.7450182659 0.716E-03 1.1604799511 0.0260581400 26875.0348
32 -231.7452814936 0.645E-03 1.1612555067 0.0261159758 27196.4004
33 -231.7453395968 0.628E-03 1.1621304938 0.0261154108 27629.7400
34 -231.7452498882 0.612E-03 1.1620430044 0.0260957594 29374.9969
36 -231.7452770786 0.583E-03 1.1607822991 0.0261248527 30887.2059
38 -231.7451580120 0.558E-03 1.1595560329 0.0261152678 30892.9991
39 -231.7452881022 0.559E-03 1.1601687846 0.0261402598 32198.7927
41 -231.7456067803 0.595E-03 1.1625658877 0.0261904439 35013.7969
43 -231.7457590012 0.577E-03 1.1634081196 0.0262185375 35189.1223
47 -231.7457054407 0.531E-03 1.1636820438 0.0261978552 35792.0430
48 -231.7456935060 0.520E-03 1.1633896546 0.0261987849 36231.1611
49 -231.7458428759 0.531E-03 1.1643670038 0.0262255938 37663.1626
51 -231.7459727897 0.523E-03 1.1646878176 0.0262581225 39006.6690
53 -231.7459347879 0.504E-03 1.1648269254 0.0262490977 39011.6110
54 -231.7458944624 0.496E-03 1.1645630887 0.0262450011 40352.3230
55 -231.7458772829 0.487E-03 1.1646587718 0.0262367988 44815.4739
68 -231.7459021600 0.432E-03 1.1645108295 0.0262402639 45782.5941
69 -231.7458837011 0.426E-03 1.1641696943 0.0262429701 46178.6919
71 -231.7457801544 0.422E-03 1.1636739661 0.0262222060 46334.9131
73 -231.7458678883 0.415E-03 1.1641861970 0.0262363810 46600.4851
74 -231.7458117639 0.413E-03 1.1637767062 0.0262291301 48151.0834
76 -231.7458596325 0.405E-03 1.1641625669 0.0262350046 48301.1150
77 -231.7458712289 0.400E-03 1.1643216257 0.0262351185 48681.2262
78 -231.7459547346 0.403E-03 1.1648328287 0.0262500726 49718.9329
80 -231.7459949325 0.402E-03 1.1657405916 0.0262442204 50693.4721
82 -231.7459583211 0.393E-03 1.1657125388 0.0262333291 52022.3209
84 -231.7459438228 0.386E-03 1.1652884033 0.0262388012 52133.2841
85 -231.7459671953 0.382E-03 1.1655824476 0.0262387764 52459.1991
86 -231.7459430894 0.379E-03 1.1656046617 0.0262326233 54261.8139
89 -231.7458837022 0.377E-03 1.1656184966 0.0262155253 54412.3000
91 -231.7458272805 0.371E-03 1.1651390845 0.0262073768 55776.1313
93 -231.7457654353 0.365E-03 1.1642642264 0.0262076366 57457.5600
97 -231.7456803360 0.345E-03 1.1634368910 0.0262041838 59858.4490
103 -231.7458093259 0.333E-03 1.1643143047 0.0262204575 60544.1921
104 -231.7458671594 0.334E-03 1.1647826970 0.0262302372 61086.6744
105 -231.7458859201 0.332E-03 1.1650616683 0.0262309213 61214.4031
107 -231.7459294853 0.327E-03 1.1655029212 0.0262352383 61277.2484
108 -231.7458802110 0.328E-03 1.1650662969 0.0262292776 61338.0661

5967
benzene/cc-pvtz/slurm-490112.out
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11
furan/cc-pvdz/furan.ang Normal file
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@ -0,0 +1,11 @@
9
C 0.00000000 1.09204092 -0.31777753
C 0.00000000 -1.09204092 -0.31777753
C 0.00000000 0.71623383 0.98604985
C 0.00000000 -0.71623383 0.98604985
O 0.00000000 0.00000000 -1.13214994
H 0.00000000 2.04440888 -0.81369302
H 0.00000000 -2.04440888 -0.81369302
H 0.00000000 1.37146217 1.83713421
H 0.00000000 -1.37146217 1.83713421

3536
furan/cc-pvdz/furan.localized.nofci.out Normal file
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8552
furan/cc-pvdz/furan.mo Normal file
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1
furan/cc-pvdz/localize.sh
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@ -11,7 +11,6 @@ MULT=${5:-1}
./localize \ ./localize \
-b $BASIS \ -b $BASIS \
-x $XYZ \ -x $XYZ \
-a \
-i $EZFIO \ -i $EZFIO \
-c $CHARGE \ -c $CHARGE \
-m $MULT \ -m $MULT \

10
furan/cc-pvdz/run_loc.sh
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@ -6,4 +6,12 @@
INPUT=$1 INPUT=$1
source ~/tmpdir/qp2/quantum_package.rc source ~/tmpdir/qp2/quantum_package.rc
./localize.sh ${INPUT}.xyz ${QP_ROOT}/data/basis/cc-pvdz ${INPUT} set -e
./localize.sh ${INPUT}.ang ${QP_ROOT}/data/basis/cc-pvdz ${INPUT}
qp set_file ${INPUT}.localized
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}.localized.nofci.out

56
furan/cc-pvtz/furan.nofci.out
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@ -4570,3 +4570,59 @@ Iter Energy S^2 Residual
8 -229.4979683151 0.012251 0.542E-08 8 -229.4979683151 0.012251 0.542E-08
9 -229.4979683387 0.012248 0.146E-08 9 -229.4979683387 0.012248 0.146E-08
10 -229.4979683452 0.012247 0.424E-09 10 -229.4979683452 0.012247 0.424E-09
11 -229.4979683470 0.012247 0.100E-09
12 -229.4979683474 0.012247 0.236E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 95.210629 GB ] [ VIRT MEM : 107.626274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 726612.846929 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 50.523113 GB ] [ VIRT MEM : 59.186314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 726617.660834 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -229.4979683474288
* S^2 of state 1 0.1224694468933493E-01
* Saved determinants 41943040
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 47.860561 GB ] [ VIRT MEM : 51.955326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 727306.645515 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41930308
.. >>>>> [ RES MEM : 47.860561 GB ] [ VIRT MEM : 51.955326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 727306.736282 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41930308
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.4979683474288
.. >>>>> [ RES MEM : 60.359474 GB ] [ VIRT MEM : 64.455837 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 727345.507599 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41930308
.. >>>>> [ RES MEM : 60.359474 GB ] [ VIRT MEM : 64.455837 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 727345.593932 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41930308
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42905979
* Number of fragmented tasks 25047
* Number of threads for PT2 33
* Memory (Gb) 108.1419487340748
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6155762261 0.364E-02 0.8982781275 0.0168944457 15069.7503
4 -229.6152830653 0.249E-02 0.8985162753 0.0168215982 18280.4679
5 -229.6159498045 0.196E-02 0.9021941125 0.0169687363 21357.9302
6 -229.6159745102 0.164E-02 0.9007570051 0.0170093137 24001.0980
7 -229.6171524266 0.187E-02 0.9077916116 0.0171994980 26206.2126

3610
furan/cc-pvtz/slurm-485509.out
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