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

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This commit is contained in:
Pierre-Francois Loos 2021-01-02 15:32:38 +01:00
commit 7df964c9b0
44 changed files with 224723 additions and 631 deletions
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28
benzene/cc-pvdz/benzene.restart2.nofci.out
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@ -499,3 +499,31 @@ Summary at N_det = 83885883
* Number of unique beta determinants 13494337 * Number of unique beta determinants 13494337
* Number of unique alpha determinants 13838024 * Number of unique alpha determinants 13838024
.. >>>>> [ RES MEM : 78.611374 GB ] [ VIRT MEM : 84.003284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 624952.792379 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 167750559
* Number of threads for diagonalization 64
* Memory(Gb) 91.33614299073815
Using swap space to reduce RAM
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4469531055 0.008873 0.467E-03
====== ================ =========== ===========
.. >>>>> [ RES MEM : 117.648800 GB ] [ VIRT MEM : 138.695381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 894540.259357 s ] [ CPU TIME: ************** s ] <<<<< ..
Program exited with code 174.
Wall time: 248:29:17

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cyclopentadiene/cc-pvdz/cyclopentadiene.restart.nofci.out
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@ -659,3 +659,7 @@ Iter Energy S^2 Residual
4 -193.4418516121 0.007014 0.140E-05 4 -193.4418516121 0.007014 0.140E-05
5 -193.4418578091 0.007033 0.219E-06 5 -193.4418578091 0.007033 0.219E-06
6 -193.4418590820 0.007034 0.590E-07 6 -193.4418590820 0.007034 0.590E-07
7 -193.4418594076 0.007036 0.160E-07
8 -193.4418594956 0.007037 0.446E-08
9 -193.4418595183 0.007037 0.109E-08
10 -193.4418595237 0.007037 0.248E-09

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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

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@ -0,0 +1,5 @@
Core : (1, 2, 3, 4, 5)
Inactive
Active : (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)
Virtual
Deleted

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Date: 15/12/2020 01:08:41
===============
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
Task server running : tcp://172.28.1.83:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017433 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.028101 s ] [ CPU TIME: 0.033311 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017433 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031261 s ] [ CPU TIME: 0.033843 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017433 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043946 s ] [ CPU TIME: 0.035085 s ] <<<<< ..
* mo_num 53
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017635 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057191 s ] [ CPU TIME: 0.036131 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.205531 s ] [ CPU TIME: 7.408546 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.232030 s ] [ CPU TIME: 9.205525 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 10481654
* Dimension of the psi arrays 10481654
* N_int 1
Read psi_det
* Number of unique beta determinants 970338
* Number of unique alpha determinants 982000
Read psi_coef 10481654 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.642048 GB ] [ VIRT MEM : 6.611076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.388321 s ] [ CPU TIME: 1388.545005 s ] <<<<< ..
* Number of active MOs 48
* Number of core MOs 5
* Number of inactive MOs 0
Core MOs:
1 2 3 4 5
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
Core, Inactive and Active MOs:
1 2 3 4 5 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
.. >>>>> [ RES MEM : 1.642147 GB ] [ VIRT MEM : 6.611076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.407135 s ] [ CPU TIME: 1389.878851 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 2.0000000000 10.0000000000
6 1.9915369807 11.9915369807
7 1.9887530164 13.9802899972
8 1.9861057283 15.9663957255
9 1.9834030984 17.9497988239
10 1.9821746490 19.9319734729
11 1.9819784855 21.9139519583
12 1.9786516965 23.8926036548
13 1.9774347935 25.8700384483
14 1.9758355001 27.8458739484
15 1.9750197646 29.8208937130
16 1.9717971271 31.7926908401
17 1.9452425628 33.7379334029
18 1.9171585410 35.6550919440
19 0.0832459252 35.7383378692
20 0.0524312968 35.7907691660
21 0.0236936793 35.8144628453
22 0.0222513395 35.8367141848
23 0.0167661833 35.8534803681
24 0.0163121799 35.8697925480
25 0.0140792631 35.8838718111
26 0.0136983921 35.8975702032
27 0.0135010782 35.9110712814
28 0.0124794808 35.9235507622
29 0.0107941342 35.9343448964
30 0.0094954586 35.9438403550
31 0.0089435136 35.9527838686
32 0.0052929017 35.9580767703
33 0.0047668196 35.9628435899
34 0.0041722529 35.9670158428
35 0.0038807810 35.9708966238
36 0.0038739635 35.9747705874
37 0.0035199336 35.9782905209
38 0.0032878393 35.9815783602
39 0.0025639989 35.9841423591
40 0.0021653273 35.9863076865
41 0.0021538165 35.9884615030
42 0.0019697575 35.9904312604
43 0.0019223144 35.9923535748
44 0.0017124643 35.9940660391
45 0.0012998635 35.9953659026
46 0.0010679906 35.9964338933
47 0.0008748179 35.9973087111
48 0.0007982420 35.9981069531
49 0.0005391501 35.9986461032
50 0.0005292977 35.9991754009
51 0.0002955328 35.9994709338
52 0.0002893535 35.9997602872
53 0.0002397128 36.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 1.644325 GB ] [ VIRT MEM : 6.685276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.421185 s ] [ CPU TIME: 1390.874365 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 1.644325 GB ] [ VIRT MEM : 6.685276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.422218 s ] [ CPU TIME: 1390.947249 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:01:11

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Date: 14/12/2020 22:04:07
===============
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
Task server running : tcp://172.28.1.83:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017384 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001304 s ] [ CPU TIME: 0.055537 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017384 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024483 s ] [ CPU TIME: 0.056603 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017384 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.044944 s ] [ CPU TIME: 0.057361 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056080 s ] [ CPU TIME: 0.058520 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056680 s ] [ CPU TIME: 0.058960 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.103844 s ] [ CPU TIME: 1.249360 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.108645 s ] [ CPU TIME: 1.477626 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019508 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.112019 s ] [ CPU TIME: 1.657752 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019508 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115234 s ] [ CPU TIME: 1.840518 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019661 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.121934 s ] [ CPU TIME: 2.246595 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019661 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.150313 s ] [ CPU TIME: 3.974462 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019688 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.153797 s ] [ CPU TIME: 4.187051 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.156818 s ] [ CPU TIME: 4.371973 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.159493 s ] [ CPU TIME: 4.535300 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
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.163622 s ] [ CPU TIME: 4.790578 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.167650 s ] [ CPU TIME: 5.039738 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.168973 s ] [ CPU TIME: 5.121973 s ] <<<<< ..
* mo_num 53
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022316 GB ] [ VIRT MEM : 4.998783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.229107 s ] [ CPU TIME: 8.846656 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.022316 GB ] [ VIRT MEM : 4.998783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.229900 s ] [ CPU TIME: 8.896320 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022316 GB ] [ VIRT MEM : 4.998783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.230659 s ] [ CPU TIME: 8.944000 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.022316 GB ] [ VIRT MEM : 4.998783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.272202 s ] [ CPU TIME: 11.514049 s ] <<<<< ..
AO map initialized : 1024596
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.022545 GB ] [ VIRT MEM : 4.998783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.273550 s ] [ CPU TIME: 11.599737 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.022545 GB ] [ VIRT MEM : 4.998783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.274479 s ] [ CPU TIME: 11.659023 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 7.19726371765137 MB
Number of AO integrals : 580388
cpu time : 36.4497720000000 s
wall time : 0.622107982635498 s ( x 58.5907479366913 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.049015 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.905218 s ] [ CPU TIME: 48.706437 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.049877 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.908158 s ] [ CPU TIME: 48.910780 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.049877 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.908662 s ] [ CPU TIME: 48.946091 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.054768 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.008597 s ] [ CPU TIME: 55.806986 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.054768 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.008965 s ] [ CPU TIME: 55.833452 s ] <<<<< ..
* Nuclear repulsion energy 161.1082297787890
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.056576 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.015773 s ] [ CPU TIME: 56.314360 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.056652 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.017420 s ] [ CPU TIME: 56.429064 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.056660 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.018557 s ] [ CPU TIME: 56.508248 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.056660 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.019335 s ] [ CPU TIME: 56.562305 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.056660 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.020112 s ] [ CPU TIME: 56.616270 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.056660 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.020492 s ] [ CPU TIME: 56.642889 s ] <<<<< ..
Energy of the guess = -225.314064717958
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -228.1568280834 -2.8427633655 0.4529808269 0.0000000000 1
2 -228.3643911882 -0.2075631047 0.3111160119 0.0000000000 2
3 -228.5218348856 -0.1574436974 0.0182945768 0.0000000000 3
4 -228.5235940656 -0.0017591800 0.0102608499 0.0000000000 4
5 -228.5239150670 -0.0003210014 0.0041641041 0.0000000000 5
6 -228.5239734692 -0.0000584023 0.0016344829 0.0000000000 6
7 -228.5239896493 -0.0000161801 0.0002990064 0.0000000000 7
8 -228.5239900394 -0.0000003901 0.0000988344 0.0000000000 8
9 -228.5239900734 -0.0000000340 0.0000116298 0.0000000000 9
10 -228.5239900739 -0.0000000005 0.0000014199 0.0000000000 10
11 -228.5239900739 -0.0000000000 0.0000005869 0.0000000000 0
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.057819 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.107498 s ] [ CPU TIME: 130.413025 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -20.6298079250
2 -11.2960534035
3 -11.2959928267
4 -11.2403892106
5 -11.2394535050
6 -1.4741833534
7 -1.0937823616
8 -1.0137889464
9 -0.8083306954
10 -0.7807452159
11 -0.7419895575
12 -0.6319869655
13 -0.6049820574
14 -0.5822293957
15 -0.5656604532
16 -0.5358059070
17 -0.3986702235
18 -0.3249501799
19 0.1602437934
20 0.2392537603
21 0.2611934429
22 0.2929816144
23 0.2989141653
24 0.3082660821
25 0.3573564515
26 0.3780394506
27 0.4765802774
28 0.5533401975
29 0.6528923391
30 0.7348116857
31 0.7560647499
32 0.8149328681
33 0.8313542395
34 0.8497155953
35 0.8554330224
36 0.8837814081
37 0.9021064106
38 0.9205493774
39 0.9379647470
40 1.0854490796
41 1.1285468600
42 1.1302384788
43 1.1813549344
44 1.2221790617
45 1.2635195573
46 1.2838090680
47 1.3407566205
48 1.3923541095
49 1.4037673830
50 1.4585771482
51 1.6991361295
52 1.9002842179
53 2.1731585545
======== ================
.. >>>>> [ RES MEM : 0.057961 GB ] [ VIRT MEM : 5.367275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.111577 s ] [ CPU TIME: 130.681971 s ] <<<<< ..
* SCF energy -228.5239900739170
.. >>>>> [ RES MEM : 0.058083 GB ] [ VIRT MEM : 5.367275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.192156 s ] [ CPU TIME: 136.166670 s ] <<<<< ..
Wall time: 0:00:06

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+ INPUT=furan
+ source /users/p18005/loos/tmpdir/qp2/quantum_package.rc
++ QP_ROOT=/NOT/FOUND
++ case "$(ps -p $$ -ocomm=)" in
+++ ps -p 53519 -ocomm=
+++ dirname '/users/p18005/loos/tmpdir/qp2/quantum_package.rc[0]'
++ QP_ROOT=/users/p18005/loos/tmpdir/qp2
+++ cd /users/p18005/loos/tmpdir/qp2
+++ pwd -P
++ export QP_ROOT=/tmpdir/loos/qp2
++ QP_ROOT=/tmpdir/loos/qp2
++ WD=/users/p18005/loos/tmpdir/Ec/furan/6-31g
++ cd /tmpdir/loos/qp2/etc
++ for SCRIPT in '*.rc'
++ source 00.qp_root.rc
+++ export QP_ROOT=/tmpdir/loos/qp2
+++ QP_ROOT=/tmpdir/loos/qp2
++ for SCRIPT in '*.rc'
++ source autocomplete.rc
++++ ps -p 53519 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
++ for SCRIPT in '*.rc'
++ source configure.rc
+++ source /tmpdir/loos/qp2/etc/autocomplete.rc
+++++ ps -p 53519 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ complete -F _configure_Complete configure
++ for SCRIPT in '*.rc'
++ source ezfio.rc
+++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio
+++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio
+++ source /tmpdir/loos/qp2/etc/autocomplete.rc
+++++ ps -p 53519 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh
++ for SCRIPT in '*.rc'
++ source irpf90.rc
+++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6
+++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6
+++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
+++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
+++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90
+++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90
+++ source /tmpdir/loos/qp2/etc/autocomplete.rc
+++++ ps -p 53519 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ source_if_exists /tmpdir/loos/qp2/external/irpf90-v1.7.6/irpman-completions.bash
++ for SCRIPT in '*.rc'
++ source libraries.rc
+++ QP_LIB=
++ for SCRIPT in '*.rc'
++ source local.rc
++ for SCRIPT in '*.rc'
++ source ninja.rc
+++ export NINJA=/tmpdir/loos/qp2/bin/ninja
+++ NINJA=/tmpdir/loos/qp2/bin/ninja
++ for SCRIPT in '*.rc'
++ source ocaml.rc
+++ [[ -z /tmpdir/loos/qp2/external/opam ]]
+++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh
++ for SCRIPT in '*.rc'
++ source paths.rc
+++ QP_PYTHON=
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ezfio.rc
++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio
++++ source /tmpdir/loos/qp2/etc/autocomplete.rc
++++++ ps -p 53519 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source irpf90.rc
++++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6
++++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6
++++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
++++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
++++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ source /tmpdir/loos/qp2/etc/autocomplete.rc
++++++ ps -p 53519 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/loos/qp2/external/irpf90-v1.7.6/irpman-completions.bash
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ninja.rc
++++ export NINJA=/tmpdir/loos/qp2/bin/ninja
++++ NINJA=/tmpdir/loos/qp2/bin/ninja
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ocaml.rc
++++ [[ -z /tmpdir/loos/qp2/external/opam ]]
++++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile
++++ qp_prepend_export PYTHONPATH /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile
++++ eval 'value_1=${PYTHONPATH}'
+++++ value_1=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:
++++ [[ -z /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ]]
++++ echo /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:
+++ export PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:
+++ PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:
++++ qp_prepend_export PATH :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml
++++ eval 'value_1=${PATH}'
+++++ value_1=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
++++ [[ -z /tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ]]
++++ echo :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
+++ export PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
+++ PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/loos/qp2/lib
++++ eval 'value_1=${LD_LIBRARY_PATH}'
+++++ value_1=/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
++++ [[ -z /tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ]]
++++ echo /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
+++ export LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
+++ LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
++++ qp_prepend_export LIBRARY_PATH /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64
++++ eval 'value_1=${LIBRARY_PATH}'
+++++ value_1=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ [[ -z /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]]
++++ echo /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++ export LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++ LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/loos/qp2/include
++++ eval 'value_1=${C_INCLUDE_PATH}'
+++++ value_1=/tmpdir/loos/qp2/include:
++++ [[ -z /tmpdir/loos/qp2/include: ]]
++++ echo /tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include:
+++ export C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include:
+++ C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include:
++ for SCRIPT in '*.rc'
++ source qp.rc
++++ ps -p 53519 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
+++ source /tmpdir/loos/qp2/etc/ezfio.rc
++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio
++++ source /tmpdir/loos/qp2/etc/autocomplete.rc
++++++ ps -p 53519 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh
+++ complete -F _qp_Complete qp
++ cd /users/p18005/loos/tmpdir/Ec/furan/6-31g
++ [[ -z /tmpdir/loos/qp2 ]]
+ set -e
+ ./localize.sh furan.ang /tmpdir/loos/qp2/data/basis/cc-pvdz furan
Orbital localization
Method : Boys_er
Separation type : Sigma/pi
Max number of iterations : 1000000
cc : 1e-05
epsilon : 1.
charge : 0
Rotation pre angle : 0.001
Criterion max_angle norm_angle average_angle
Orbital lists:
Core: [1,2,3,4,5,]
Occupied: [6,7,8,9,10,11,12,13,14,15,16,17,18,]
Virtual: [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,]
Sigma occ: [6,7,8,9,10,11,12,13,15,16,]
Pi occ: [14,17,18,]
Sigma vir: [21,22,23,24,25,26,27,28,29,31,34,35,36,37,38,40,42,43,44,45,46,47,48,49,50,51,52,53,]
Pi vir: [19,20,30,32,33,39,41,]
Fatal error: exception Failure("Lacaml.D.gemm: inner dimensions of matrices do not match (95,53)")
cat: furan.mo: No such file or directory
Syntax Error

183
furan/6-31g/slurm-520718.out Normal file
View File

@ -0,0 +1,183 @@
+ INPUT=furan
+ source /users/p18005/loos/tmpdir/qp2/quantum_package.rc
++ QP_ROOT=/NOT/FOUND
++ case "$(ps -p $$ -ocomm=)" in
+++ ps -p 69629 -ocomm=
+++ dirname '/users/p18005/loos/tmpdir/qp2/quantum_package.rc[0]'
++ QP_ROOT=/users/p18005/loos/tmpdir/qp2
+++ cd /users/p18005/loos/tmpdir/qp2
+++ pwd -P
++ export QP_ROOT=/tmpdir/loos/qp2
++ QP_ROOT=/tmpdir/loos/qp2
++ WD=/users/p18005/loos/tmpdir/Ec/furan/6-31g
++ cd /tmpdir/loos/qp2/etc
++ for SCRIPT in '*.rc'
++ source 00.qp_root.rc
+++ export QP_ROOT=/tmpdir/loos/qp2
+++ QP_ROOT=/tmpdir/loos/qp2
++ for SCRIPT in '*.rc'
++ source autocomplete.rc
++++ ps -p 69629 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
++ for SCRIPT in '*.rc'
++ source configure.rc
+++ source /tmpdir/loos/qp2/etc/autocomplete.rc
+++++ ps -p 69629 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ complete -F _configure_Complete configure
++ for SCRIPT in '*.rc'
++ source ezfio.rc
+++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio
+++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio
+++ source /tmpdir/loos/qp2/etc/autocomplete.rc
+++++ ps -p 69629 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh
++ for SCRIPT in '*.rc'
++ source irpf90.rc
+++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6
+++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6
+++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
+++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
+++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90
+++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90
+++ source /tmpdir/loos/qp2/etc/autocomplete.rc
+++++ ps -p 69629 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ source_if_exists /tmpdir/loos/qp2/external/irpf90-v1.7.6/irpman-completions.bash
++ for SCRIPT in '*.rc'
++ source libraries.rc
+++ QP_LIB=
++ for SCRIPT in '*.rc'
++ source local.rc
++ for SCRIPT in '*.rc'
++ source ninja.rc
+++ export NINJA=/tmpdir/loos/qp2/bin/ninja
+++ NINJA=/tmpdir/loos/qp2/bin/ninja
++ for SCRIPT in '*.rc'
++ source ocaml.rc
+++ [[ -z /tmpdir/loos/qp2/external/opam ]]
+++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh
++ for SCRIPT in '*.rc'
++ source paths.rc
+++ QP_PYTHON=
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ezfio.rc
++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio
++++ source /tmpdir/loos/qp2/etc/autocomplete.rc
++++++ ps -p 69629 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source irpf90.rc
++++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6
++++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6
++++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
++++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
++++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ source /tmpdir/loos/qp2/etc/autocomplete.rc
++++++ ps -p 69629 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/loos/qp2/external/irpf90-v1.7.6/irpman-completions.bash
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ninja.rc
++++ export NINJA=/tmpdir/loos/qp2/bin/ninja
++++ NINJA=/tmpdir/loos/qp2/bin/ninja
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ocaml.rc
++++ [[ -z /tmpdir/loos/qp2/external/opam ]]
++++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile
++++ qp_prepend_export PYTHONPATH /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile
++++ eval 'value_1=${PYTHONPATH}'
+++++ value_1=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:
++++ [[ -z /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ]]
++++ echo /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:
+++ export PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:
+++ PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:
++++ qp_prepend_export PATH :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml
++++ eval 'value_1=${PATH}'
+++++ value_1=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
++++ [[ -z /tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ]]
++++ echo :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
+++ export PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
+++ PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/loos/qp2/lib
++++ eval 'value_1=${LD_LIBRARY_PATH}'
+++++ value_1=/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
++++ [[ -z /tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ]]
++++ echo /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
+++ export LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
+++ LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
++++ qp_prepend_export LIBRARY_PATH /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64
++++ eval 'value_1=${LIBRARY_PATH}'
+++++ value_1=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ [[ -z /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]]
++++ echo /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++ export LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++ LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/loos/qp2/include
++++ eval 'value_1=${C_INCLUDE_PATH}'
+++++ value_1=/tmpdir/loos/qp2/include:
++++ [[ -z /tmpdir/loos/qp2/include: ]]
++++ echo /tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include:
+++ export C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include:
+++ C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include:
++ for SCRIPT in '*.rc'
++ source qp.rc
++++ ps -p 69629 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
+++ source /tmpdir/loos/qp2/etc/ezfio.rc
++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio
++++ source /tmpdir/loos/qp2/etc/autocomplete.rc
++++++ ps -p 69629 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh
+++ complete -F _qp_Complete qp
++ cd /users/p18005/loos/tmpdir/Ec/furan/6-31g
++ [[ -z /tmpdir/loos/qp2 ]]
+ set -e
+ ./localize.sh furan.ang /tmpdir/loos/qp2/data/basis/cc-pvdz furan
Orbital localization
Method : Boys_er
Separation type : Sigma/pi
Max number of iterations : 1000000
cc : 1e-05
epsilon : 1.
charge : 0
Rotation pre angle : 0.001
Criterion max_angle norm_angle average_angle
Orbital lists:
Core: [1,2,3,4,5,]
Occupied: [6,7,8,9,10,11,12,13,14,15,16,17,18,]
Virtual: [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,]
Sigma occ: [6,7,8,9,10,11,12,13,15,16,]
Pi occ: [14,17,18,]
Sigma vir: [21,22,23,24,25,26,27,28,29,31,34,35,36,37,38,40,42,43,44,45,46,47,48,49,50,51,52,53,]
Pi vir: [19,20,30,32,33,39,41,]
Fatal error: exception Failure("Lacaml.D.gemm: inner dimensions of matrices do not match (95,53)")
cat: furan.mo: No such file or directory
Syntax Error

37192
furan/6-31g/slurm-520752.out Normal file
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furan/cc-pvdz/furan.restart.slaves.out
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3
furan/cc-pvdz/furan.restart2.nofci.out
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@ -790,3 +790,6 @@ Iter Energy S^2 Residual
3 -229.3277053511 0.008545 0.539E-04 3 -229.3277053511 0.008545 0.539E-04
1 -229.3277053511 0.008545 0.539E-04 1 -229.3277053511 0.008545 0.539E-04
2 -229.3278095199 0.008639 0.177E-04 2 -229.3278095199 0.008639 0.177E-04
3 -229.3278470438 0.008803 0.812E-06
1 -229.3278470438 0.008803 0.812E-06
2 -229.3278520095 0.008846 0.255E-06

6
furan/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 2e8
qp srun fci > ${INPUT}.restart.nofci.out qp srun fci > ${INPUT}.restart3.nofci.out

4
imidazole/cc-pvdz/imidazole.restart.nofci.out
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@ -669,3 +669,7 @@ Iter Energy S^2 Residual
4 -225.5106274501 0.007185 0.149E-05 4 -225.5106274501 0.007185 0.149E-05
5 -225.5106334456 0.007196 0.212E-06 5 -225.5106334456 0.007196 0.212E-06
6 -225.5106346456 0.007195 0.536E-07 6 -225.5106346456 0.007195 0.536E-07
7 -225.5106349466 0.007195 0.122E-07
8 -225.5106350168 0.007195 0.320E-08
9 -225.5106350342 0.007195 0.798E-09
10 -225.5106350385 0.007195 0.185E-09

6
imidazole/cc-pvdz/run_restart.sh
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@ -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}.restart2.nofci.out

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imidazole/cc-pvdz/slurm-511939.out
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pyrazine/cc-pvdz/pyrazine.restart.nofci.out
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@ -651,3 +651,58 @@ Iter Energy S^2 Residual
3 -263.4487652907 0.007044 0.248E-04 3 -263.4487652907 0.007044 0.248E-04
4 -263.4488176688 0.007149 0.131E-05 4 -263.4488176688 0.007149 0.131E-05
5 -263.4488247374 0.007157 0.245E-06 5 -263.4488247374 0.007157 0.245E-06
6 -263.4488263729 0.007158 0.711E-07
7 -263.4488268354 0.007160 0.191E-07
8 -263.4488269571 0.007160 0.492E-08
9 -263.4488269869 0.007160 0.128E-08
10 -263.4488269945 0.007160 0.312E-09
11 -263.4488269964 0.007160 0.745E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 131.649555 GB ] [ VIRT MEM : 153.260105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 890235.229266 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 46.024799 GB ] [ VIRT MEM : 56.382645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 890243.580774 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -263.4488269963610
* S^2 of state 1 0.7160106203589153E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 42.348175 GB ] [ VIRT MEM : 45.852535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 891370.289014 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83867468
.. >>>>> [ RES MEM : 42.348175 GB ] [ VIRT MEM : 45.852535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 891370.475936 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83867468
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4488269963610
.. >>>>> [ RES MEM : 56.725372 GB ] [ VIRT MEM : 60.231766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 891445.573146 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83867468
.. >>>>> [ RES MEM : 56.725372 GB ] [ VIRT MEM : 60.231766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 891445.754816 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83867468
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 85077950
* Number of fragmented tasks 23468
* Number of threads for PT2 72
* Memory (Gb) 41.15390093758703
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================

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pyridazine/cc-pvdz/pyridazine.restart.nofci.out Normal file
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@ -0,0 +1,647 @@
Date: 20/12/2020 21:21:12
===============
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 : pyridazine.restart
Task server running : tcp://172.28.1.105:41279
* mo_num 104
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.079545 s ] [ CPU TIME: 5.089033 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.091419 s ] [ CPU TIME: 5.834991 s ] <<<<< ..
* N_int 2
MO map initialized: 14908530
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.094528 s ] [ CPU TIME: 6.035151 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096260 s ] [ CPU TIME: 6.150534 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.103312 s ] [ CPU TIME: 6.612306 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011463 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.106573 s ] [ CPU TIME: 6.826866 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011494 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.111274 s ] [ CPU TIME: 7.102515 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011547 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115634 s ] [ CPU TIME: 7.360108 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011715 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.155426 s ] [ CPU TIME: 10.143157 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011715 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.163408 s ] [ CPU TIME: 10.701492 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013191 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.343419 s ] [ CPU TIME: 22.638518 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013332 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.347064 s ] [ CPU TIME: 22.879208 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013359 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.350747 s ] [ CPU TIME: 23.123641 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013371 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.353875 s ] [ CPU TIME: 23.330695 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.688729 -1.225325
C 6.000000 0.000000 -0.688729 -1.225325
C 6.000000 0.000000 1.319090 0.018592
C 6.000000 0.000000 -1.319090 0.018592
N 7.000000 0.000000 0.667971 1.180619
N 7.000000 0.000000 -0.667971 1.180619
H 1.000000 0.000000 2.396137 0.102130
H 1.000000 0.000000 -2.396137 0.102130
H 1.000000 0.000000 1.264794 -2.137705
H 1.000000 0.000000 -1.264794 -2.137705
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 113.518476486206 MB
Number of AO integrals : 9772013
cpu time : 375.361356000000 s
wall time : 5.97834706306458 s ( x 62.7868124818409 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.130215 GB ] [ VIRT MEM : 5.193436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.169997 s ] [ CPU TIME: 386.559552 s ] <<<<< ..
Buffers : 39.22267 MB / core
6.363636 % in 2.98227691650391 s 2.47127151489258 MB
81.81818 % in 5.38104701042175 s 205.087104797363 MB
Molecular integrals provided:
Size of MO map 202.240749359131 MB
Number of MO integrals: 10523711
cpu time : 417.987623000000 s
wall time : 7.15282917022705 s ( x 58.4366847092941 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.940044 GB ] [ VIRT MEM : 6.071262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.310958 s ] [ CPU TIME: 805.191622 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.940044 GB ] [ VIRT MEM : 6.071262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.313400 s ] [ CPU TIME: 805.364815 s ] <<<<< ..
* Number of determinants 41943017
* Dimension of the psi arrays 41943017
Read psi_coef 41943017 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.562397 GB ] [ VIRT MEM : 6.696270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.262718 s ] [ CPU TIME: 2015.496551 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.562397 GB ] [ VIRT MEM : 6.696270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.263357 s ] [ CPU TIME: 2015.497004 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 4.062714 GB ] [ VIRT MEM : 9.196278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.987885 s ] [ CPU TIME: 6683.090432 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.062786 GB ] [ VIRT MEM : 9.196278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 439.011078 s ] [ CPU TIME: 6684.076218 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 4.062786 GB ] [ VIRT MEM : 9.196278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 439.011917 s ] [ CPU TIME: 6684.131077 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.309429 GB ] [ VIRT MEM : 10.446281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 443.292757 s ] [ CPU TIME: 6851.188050 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.327297 GB ] [ VIRT MEM : 10.463894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 443.295637 s ] [ CPU TIME: 6851.371525 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.327297 GB ] [ VIRT MEM : 10.463894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 443.304835 s ] [ CPU TIME: 6852.023764 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.327297 GB ] [ VIRT MEM : 10.463894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 443.312935 s ] [ CPU TIME: 6852.597840 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.327297 GB ] [ VIRT MEM : 10.463894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 443.313728 s ] [ CPU TIME: 6852.654550 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.327297 GB ] [ VIRT MEM : 10.463894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 443.315572 s ] [ CPU TIME: 6852.785419 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3411277
* Number of unique alpha determinants 3431596
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.566711 GB ] [ VIRT MEM : 20.208736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 477.102513 s ] [ CPU TIME: 7541.112832 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.566711 GB ] [ VIRT MEM : 20.208736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 477.104302 s ] [ CPU TIME: 7541.240550 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.569283 GB ] [ VIRT MEM : 20.274956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 477.158449 s ] [ CPU TIME: 7545.026897 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.569283 GB ] [ VIRT MEM : 20.274956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 477.159292 s ] [ CPU TIME: 7545.086940 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 12.569508 GB ] [ VIRT MEM : 20.274956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 477.180804 s ] [ CPU TIME: 7545.402212 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 12.569508 GB ] [ VIRT MEM : 20.274956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 477.182660 s ] [ CPU TIME: 7545.533560 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 14.834858 GB ] [ VIRT MEM : 25.887592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17967.593183 s ] [ CPU TIME: 1188260.106770 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.834858 GB ] [ VIRT MEM : 25.887592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17967.631310 s ] [ CPU TIME: 1188260.107748 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 14.834858 GB ] [ VIRT MEM : 25.887592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17967.651564 s ] [ CPU TIME: 1188260.108724 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.834858 GB ] [ VIRT MEM : 25.887592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17967.651830 s ] [ CPU TIME: 1188260.108930 s ] <<<<< ..
* Nuclear repulsion energy 208.2702930201580
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 14.834858 GB ] [ VIRT MEM : 25.887592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17967.683628 s ] [ CPU TIME: 1188260.110016 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.178898 GB ] [ VIRT MEM : 28.231850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17970.165537 s ] [ CPU TIME: 1188300.870942 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 17.178898 GB ] [ VIRT MEM : 28.231850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17970.190238 s ] [ CPU TIME: 1188300.871782 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.178898 GB ] [ VIRT MEM : 28.231850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17970.219615 s ] [ CPU TIME: 1188300.872946 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 18.428928 GB ] [ VIRT MEM : 29.481853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17971.185769 s ] [ CPU TIME: 1188301.814485 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 18.734062 GB ] [ VIRT MEM : 29.794357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17972.462207 s ] [ CPU TIME: 1188393.445775 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 18.734062 GB ] [ VIRT MEM : 29.794357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17972.521986 s ] [ CPU TIME: 1188397.680513 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 18.734062 GB ] [ VIRT MEM : 29.794357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17972.544374 s ] [ CPU TIME: 1188399.266687 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.734062 GB ] [ VIRT MEM : 29.794357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17972.544727 s ] [ CPU TIME: 1188399.292258 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943017
* Number of threads for diagonalization 72
* Memory(Gb) 65.76256126537919
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4257501633 0.007024 0.639E-10
2 -263.4257501635 0.007024 0.198E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 44.364494 GB ] [ VIRT MEM : 77.951553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52970.069910 s ] [ CPU TIME: 3549364.448528 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.427101 GB ] [ VIRT MEM : 29.514034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52972.254743 s ] [ CPU TIME: 3549372.031796 s ] <<<<< ..
* Energy of state 1 -263.4257501635407
* S^2 of state 1 0.7023712380347076E-02
* Saved determinants 41943017
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 16.865974 GB ] [ VIRT MEM : 27.952534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53510.100484 s ] [ CPU TIME: 3555532.580964 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 16.865974 GB ] [ VIRT MEM : 27.952534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53510.121738 s ] [ CPU TIME: 3555532.581919 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 14.642025 GB ] [ VIRT MEM : 20.762272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53530.542359 s ] [ CPU TIME: 3555997.992995 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.642025 GB ] [ VIRT MEM : 20.762272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53530.583022 s ] [ CPU TIME: 3556000.862346 s ] <<<<< ..
* Number of generators 41930021
.. >>>>> [ RES MEM : 14.642025 GB ] [ VIRT MEM : 20.762272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53530.677225 s ] [ CPU TIME: 3556007.628384 s ] <<<<< ..
* Number of selectors 41930021
* Number of comb teeth 100
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4257501635407
.. >>>>> [ RES MEM : 25.893669 GB ] [ VIRT MEM : 32.016068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53560.017680 s ] [ CPU TIME: 3557236.956268 s ] <<<<< ..
* Number of generators 41930021
.. >>>>> [ RES MEM : 25.893669 GB ] [ VIRT MEM : 32.016068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53560.108963 s ] [ CPU TIME: 3557237.047272 s ] <<<<< ..
* Number of selectors 41930021
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 42625541
* Number of fragmented tasks 11384
* Number of threads for PT2 72
* Memory (Gb) 36.89311319839209
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 98
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 48.131588 GB ] [ VIRT MEM : 54.263378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53694.557613 s ] [ CPU TIME: 3558733.468723 s ] <<<<< ..
3 -263.5122536508 0.112E-02 0.6976930482 0.0110490236 5063.9502
4 -263.5125292906 0.768E-03 0.6994328769 0.0110859801 6013.9361
5 -263.5119489715 0.792E-03 0.6954732307 0.0109971103 6960.5479
6 -263.5128775761 0.108E-02 0.7057629201 0.0110841659 7858.4015
7 -263.5128905355 0.901E-03 0.7055344983 0.0110865257 8552.7918
8 -263.5121543510 0.991E-03 0.6970713972 0.0110269470 9433.4783
9 -263.5122302342 0.868E-03 0.6976805579 0.0110369917 10363.8917
10 -263.5124829229 0.790E-03 0.7001448421 0.0110628716 10773.7631
11 -263.5126019998 0.762E-03 0.7009966738 0.0110804414 10826.5657
12 -263.5123050783 0.757E-03 0.6975915042 0.0110560067 11372.6049
13 -263.5123943570 0.701E-03 0.6985756283 0.0110664218 11560.2308
14 -263.5122430469 0.666E-03 0.6963383925 0.0110615164 12163.8259
15 -263.5123604806 0.620E-03 0.6961340981 0.0110936433 12625.3004
16 -263.5122842331 0.585E-03 0.6955404221 0.0110838252 12941.3697
18 -263.5123493103 0.524E-03 0.6965093314 0.0110844888 13292.3530
19 -263.5124632571 0.509E-03 0.6969280618 0.0111100893 14014.4743
20 -263.5123740212 0.491E-03 0.6963544023 0.0110963011 14700.9468
21 -263.5123557712 0.467E-03 0.6960381093 0.0110944909 15032.4208
22 -263.5122402910 0.464E-03 0.6941972975 0.0110936017 15099.8375
23 -263.5122115267 0.445E-03 0.6937458494 0.0110940117 15297.3379
24 -263.5121639794 0.428E-03 0.6933908039 0.0110864616 15593.3658
25 -263.5120335587 0.429E-03 0.6921990821 0.0110701073 15871.2361
26 -263.5119652755 0.418E-03 0.6920689628 0.0110557306 16234.4137
27 -263.5119195343 0.405E-03 0.6918975137 0.0110468759 16506.9452
28 -263.5119435574 0.371E-03 0.6921809476 0.0110474156 17052.4027
29 -263.5119254878 0.358E-03 0.6919360199 0.0110465759 17548.2010
30 -263.5121522160 0.383E-03 0.6943500817 0.0110681828 18079.7338
31 -263.5121201101 0.371E-03 0.6946145025 0.0110573951 18196.4537
32 -263.5121268812 0.360E-03 0.6948171914 0.0110554987 18747.8985
33 -263.5121491600 0.354E-03 0.6948963839 0.0110594875 18898.8407
34 -263.5120726904 0.352E-03 0.6940439584 0.0110532386 19463.2218
35 -263.5120380268 0.339E-03 0.6934989037 0.0110530587 20049.7039
37 -263.5121354043 0.369E-03 0.6946512740 0.0110603933 20273.6298
38 -263.5121492222 0.359E-03 0.6948924297 0.0110610742 20295.2358
40 -263.5121816885 0.351E-03 0.6958473226 0.0110568592 20479.1335
41 -263.5122091177 0.343E-03 0.6960768020 0.0110608462 20831.0093
42 -263.5121802158 0.336E-03 0.6958665781 0.0110576284 21287.4837
43 -263.5121543930 0.330E-03 0.6957798616 0.0110522937 21688.4313
44 -263.5121735629 0.323E-03 0.6959565067 0.0110544514 22049.6147
46 -263.5120623892 0.318E-03 0.6948189852 0.0110434655 22269.2935
47 -263.5121616651 0.327E-03 0.6958320590 0.0110532839 22370.0165
48 -263.5122169088 0.325E-03 0.6961727951 0.0110619679 22553.4749
49 -263.5121887752 0.324E-03 0.6959599427 0.0110583690 22822.7020
50 -263.5122205134 0.319E-03 0.6962020496 0.0110624402 23021.2413
51 -263.5121790875 0.315E-03 0.6958516854 0.0110569009 23151.6772
52 -263.5122377950 0.317E-03 0.6964161807 0.0110635604 23286.5031
53 -263.5122649177 0.313E-03 0.6967600326 0.0110659086 23449.5317
54 -263.5122459351 0.307E-03 0.6966800825 0.0110623185 23625.9245
55 -263.5122626192 0.292E-03 0.6966577923 0.0110671800 23771.2089
56 -263.5123196344 0.293E-03 0.6972696560 0.0110725553 24313.6570
59 -263.5122765074 0.280E-03 0.6970386664 0.0110656419 24362.4637
60 -263.5122638935 0.278E-03 0.6970105140 0.0110627203 24650.7069
63 -263.5123703554 0.305E-03 0.6982257257 0.0110716316 24786.5231
64 -263.5123620673 0.300E-03 0.6982322536 0.0110694958 24920.2210
65 -263.5123383294 0.297E-03 0.6979673686 0.0110675593 25395.1297
69 -263.5123687430 0.290E-03 0.6982466491 0.0110715029 25410.6582
71 -263.5124429334 0.287E-03 0.6989070623 0.0110802934 25558.0487
72 -263.5124120461 0.283E-03 0.6985281672 0.0110782110 25643.7177
73 -263.5124335056 0.280E-03 0.6986848980 0.0110807949 25681.9407
74 -263.5124085359 0.277E-03 0.6984069947 0.0110784822 25841.9793
75 -263.5124441698 0.276E-03 0.6987965846 0.0110815953 25988.0758
76 -263.5124330133 0.273E-03 0.6987749862 0.0110795659 26026.6711
77 -263.5124518902 0.270E-03 0.6989838425 0.0110814600 26278.9527
78 -263.5124422000 0.266E-03 0.6988847731 0.0110802185 26389.4068
79 -263.5124561141 0.263E-03 0.6990913088 0.0110809957 26412.0950
80 -263.5124392113 0.261E-03 0.6989335917 0.0110788066 26675.9845
81 -263.5124127472 0.250E-03 0.6986412499 0.0110766536 26738.1880
82 -263.5123672714 0.251E-03 0.6980747817 0.0110736401 26833.3082
83 -263.5123620538 0.248E-03 0.6978995657 0.0110747016 26868.2642
84 -263.5123675166 0.245E-03 0.6979106588 0.0110756772 27104.3521
85 -263.5123742111 0.242E-03 0.6979572638 0.0110767608 27136.1647
86 -263.5123309558 0.244E-03 0.6974651828 0.0110730337 27314.4075
87 -263.5123189911 0.241E-03 0.6973476620 0.0110716895 27494.8226
89 -263.5122627171 0.238E-03 0.6970079160 0.0110626492 27588.3331
90 -263.5122442902 0.236E-03 0.6968342251 0.0110608224 27620.5078
91 -263.5122302270 0.234E-03 0.6967254192 0.0110590709 27838.5079
92 -263.5122178179 0.235E-03 0.6965773492 0.0110586203 27961.0539
93 -263.5122054995 0.233E-03 0.6964934969 0.0110569158 28091.4845
94 -263.5122206492 0.231E-03 0.6965583262 0.0110597254 28100.8467
95 -263.5122252767 0.228E-03 0.6965760933 0.0110604007 28180.6888
96 -263.5122101575 0.227E-03 0.6964185697 0.0110588465 28246.4192
97 -263.5122308030 0.225E-03 0.6966325075 0.0110609307 28452.1639
98 -263.5122139993 0.223E-03 0.6964889869 0.0110589972 28532.1227
100 -263.5122079682 0.222E-03 0.6963083120 0.0110602271 28589.1491
101 -263.5121753148 0.222E-03 0.6959705028 0.0110570746 28693.8634
103 -263.5121762063 0.218E-03 0.6960510266 0.0110564025 28844.6426
104 -263.5121678665 0.216E-03 0.6959686144 0.0110554474 28989.9667
105 -263.5121799495 0.214E-03 0.6961055655 0.0110561444 29145.1037
107 -263.5122186767 0.217E-03 0.6964905176 0.0110602245 29223.6320
108 -263.5122493105 0.218E-03 0.6968929477 0.0110620011 29236.5109
109 -263.5122508995 0.216E-03 0.6969209259 0.0110620870 29308.7697
110 -263.5122736053 0.215E-03 0.6971929249 0.0110640532 29506.5411
111 -263.5122818629 0.213E-03 0.6972562806 0.0110651839 29578.4979
112 -263.5122657923 0.212E-03 0.6971079776 0.0110634855 29629.8847
113 -263.5122261190 0.204E-03 0.6967556350 0.0110587922 29770.9648
114 -263.5121870871 0.206E-03 0.6963672127 0.0110547255 29962.8838
115 -263.5121756397 0.204E-03 0.6962412622 0.0110535716 30090.1838
118 -263.5121750787 0.200E-03 0.6962161889 0.0110538962 30197.6882
119 -263.5121689120 0.198E-03 0.6961067787 0.0110538377 30201.7880
120 -263.5121594075 0.197E-03 0.6959950283 0.0110532813 30390.4326
121 -263.5121338216 0.197E-03 0.6957458995 0.0110505913 30406.2800
122 -263.5121538301 0.196E-03 0.6959202933 0.0110530217 30504.4851
123 -263.5121782172 0.196E-03 0.6961140415 0.0110555846 30698.1499
124 -263.5121695998 0.195E-03 0.6959929593 0.0110551456 30901.3817
125 -263.5121696328 0.193E-03 0.6959692905 0.0110552750 31064.9061
126 -263.5121938769 0.193E-03 0.6961039215 0.0110590030 31216.3046
127 -263.5122013066 0.192E-03 0.6961783726 0.0110598546 31250.5557
128 -263.5121713885 0.192E-03 0.6958920242 0.0110566598 31475.1155
131 -263.5121659176 0.187E-03 0.6957866419 0.0110570605 31596.7747
133 -263.5121532607 0.185E-03 0.6956296860 0.0110561960 31651.8176
134 -263.5121772553 0.185E-03 0.6958289487 0.0110591709 31746.5869
135 -263.5121704155 0.184E-03 0.6957882856 0.0110581519 31828.6999
136 -263.5121865031 0.183E-03 0.6959206537 0.0110601912 31979.4771
137 -263.5122070454 0.183E-03 0.6961163704 0.0110623830 32127.8468
138 -263.5122085179 0.182E-03 0.6960824100 0.0110630746 32244.1883
139 -263.5122074983 0.180E-03 0.6960671287 0.0110627096 32294.9989
141 -263.5122240937 0.181E-03 0.6961507811 0.0110653440 32404.7084
142 -263.5122496974 0.181E-03 0.6964451622 0.0110675119 32512.1425
143 -263.5122364326 0.181E-03 0.6962892471 0.0110664497 32697.1439
144 -263.5122148797 0.181E-03 0.6960754851 0.0110644735 32714.7312
145 -263.5122121884 0.179E-03 0.6960633611 0.0110640033 32736.1130
146 -263.5122112404 0.178E-03 0.6960264207 0.0110643258 32901.2831
147 -263.5122503053 0.176E-03 0.6963480703 0.0110696717 33022.2760
148 -263.5122588749 0.175E-03 0.6964339621 0.0110704656 33101.6886
149 -263.5122310560 0.176E-03 0.6961206098 0.0110681350 33255.2748
150 -263.5122212422 0.175E-03 0.6960449701 0.0110668526 33262.4396
151 -263.5122268378 0.174E-03 0.6960919899 0.0110676953 33340.2281
152 -263.5122465497 0.174E-03 0.6962947327 0.0110696174 33524.0444
153 -263.5122333997 0.173E-03 0.6961426118 0.0110686190 33689.1966
154 -263.5122410033 0.172E-03 0.6962153166 0.0110695565 33818.5893
155 -263.5122403980 0.171E-03 0.6961417277 0.0110702143 33932.6961
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.778461 GB ] [ VIRT MEM : 33.376640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87641.508958 s ] [ CPU TIME: 5912816.405305 s ] <<<<< ..
* Number of generators 41930021
.. >>>>> [ RES MEM : 29.778461 GB ] [ VIRT MEM : 33.376640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87641.599034 s ] [ CPU TIME: 5912816.494245 s ] <<<<< ..
* Number of selectors 41930021
* 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 0.8983346540387753
Summary at N_det = 41943017
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42575016
# PT2 -0.08649023 0.00017121
# rPT2 -0.08554325 0.00016933
#
# E+PT2 -263.51224040 0.00017121
# E+rPT2 -263.51129342 0.00016933
# ============ =============================
N_det = 41943017
N_states = 1
* State 1
< S^2 > = 7.023712380347076E-003
E = -263.425750163541
Variance = 0.696141727693514
PT norm = 0.105215085986048
PT2 = -8.649023444806711E-002
rPT2 = -8.554325231143087E-002
E+PT2 = -263.512240397989 +/- 1.712050363188408E-004
E+rPT2 = -263.511293415852 +/- 1.693305112683457E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 29.733227 GB ] [ VIRT MEM : 33.334961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87663.978851 s ] [ CPU TIME: 5914006.381515 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 = 208.270293020158
Ven = -1030.45593307345
Vee = 295.616318742811
Vecp = 0.000000000000000E+000
T = 263.143571146941
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.733616 GB ] [ VIRT MEM : 33.334961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88124.101255 s ] [ CPU TIME: 5946985.167129 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.733620 GB ] [ VIRT MEM : 33.334961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88124.165733 s ] [ CPU TIME: 5946989.726488 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.733631 GB ] [ VIRT MEM : 33.334961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88124.198750 s ] [ CPU TIME: 5946992.058029 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 29.733643 GB ] [ VIRT MEM : 33.334961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88124.315787 s ] [ CPU TIME: 5947000.318303 s ] <<<<< ..
* Number of unique beta determinants 5219502
* Number of unique alpha determinants 5246571
.. >>>>> [ RES MEM : 47.229588 GB ] [ VIRT MEM : 57.672985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162658.122241 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83885736
* Number of threads for diagonalization 72
* Memory(Gb) 126.7488534003496
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4257500808 0.007024 0.111E-02
2 -263.4352476789 0.008765 0.178E-03

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Date: 20/12/2020 21:21:12
===============
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 : pyridine.restart
Task server running : tcp://172.28.0.70:41279
* mo_num 109
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063606 s ] [ CPU TIME: 5.331620 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.075483 s ] [ CPU TIME: 6.149726 s ] <<<<< ..
* N_int 2
MO map initialized: 17973010
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.078503 s ] [ CPU TIME: 6.358500 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080251 s ] [ CPU TIME: 6.479411 s ] <<<<< ..
AO map initialized : 22247785
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011478 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087075 s ] [ CPU TIME: 6.933364 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011509 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090300 s ] [ CPU TIME: 7.148195 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011547 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.095235 s ] [ CPU TIME: 7.438118 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011593 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.099497 s ] [ CPU TIME: 7.699248 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011776 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104245 s ] [ CPU TIME: 8.019212 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011776 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.105341 s ] [ CPU TIME: 8.095204 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013248 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.197988 s ] [ CPU TIME: 12.708687 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013386 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.201917 s ] [ CPU TIME: 12.962669 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013412 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.205854 s ] [ CPU TIME: 13.217032 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013424 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.209201 s ] [ CPU TIME: 13.433614 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.409999
C 6.000000 0.000000 1.193268 -0.698884
C 6.000000 0.000000 -1.193268 -0.698884
C 6.000000 0.000000 1.139840 0.691474
C 6.000000 0.000000 -1.139840 0.691474
N 7.000000 0.000000 0.000000 1.390566
H 1.000000 0.000000 0.000000 -2.490528
H 1.000000 0.000000 2.147235 -1.204542
H 1.000000 0.000000 -2.147235 -1.204542
H 1.000000 0.000000 2.053520 1.271833
H 1.000000 0.000000 -2.053520 1.271833
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 137.213602066040 MB
Number of AO integrals : 11653582
cpu time : 411.382700000000 s
wall time : 6.61037611961365 s ( x 62.2328733730273 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.150097 GB ] [ VIRT MEM : 5.217934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.745131 s ] [ CPU TIME: 419.980749 s ] <<<<< ..
Buffers : 44.88361 MB / core
13.91304 % in 4.97455191612244 s 193.373756408691 MB
Molecular integrals provided:
Size of MO map 194.471492767334 MB
Number of MO integrals: 10184845
cpu time : 403.383188000000 s
wall time : 6.86177110671997 s ( x 58.7870364263467 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.829990 GB ] [ VIRT MEM : 5.962658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.580692 s ] [ CPU TIME: 823.071825 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.829990 GB ] [ VIRT MEM : 5.962658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.582982 s ] [ CPU TIME: 823.234302 s ] <<<<< ..
* Number of determinants 41943023
* Dimension of the psi arrays 41943023
Read psi_coef 41943023 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.452438 GB ] [ VIRT MEM : 6.588642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.610573 s ] [ CPU TIME: 2022.727684 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.452438 GB ] [ VIRT MEM : 6.588642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.611242 s ] [ CPU TIME: 2022.728159 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.952503 GB ] [ VIRT MEM : 9.088650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.300075 s ] [ CPU TIME: 6660.183435 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.952576 GB ] [ VIRT MEM : 9.088650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.381334 s ] [ CPU TIME: 6663.150981 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.952576 GB ] [ VIRT MEM : 9.088650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.382170 s ] [ CPU TIME: 6663.209273 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.200367 GB ] [ VIRT MEM : 10.338654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.442088 s ] [ CPU TIME: 6817.000512 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.213459 GB ] [ VIRT MEM : 10.352352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.444660 s ] [ CPU TIME: 6817.164416 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.213459 GB ] [ VIRT MEM : 10.352352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.445471 s ] [ CPU TIME: 6817.222631 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.213459 GB ] [ VIRT MEM : 10.352352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.447391 s ] [ CPU TIME: 6817.358989 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.213459 GB ] [ VIRT MEM : 10.352352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.448139 s ] [ CPU TIME: 6817.412529 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.213459 GB ] [ VIRT MEM : 10.352352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.463279 s ] [ CPU TIME: 6818.484983 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3477006
* Number of unique alpha determinants 3488391
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.460163 GB ] [ VIRT MEM : 20.122665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 470.272651 s ] [ CPU TIME: 7433.856590 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.460163 GB ] [ VIRT MEM : 20.122665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 470.304040 s ] [ CPU TIME: 7436.080571 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.462879 GB ] [ VIRT MEM : 20.188885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 471.210532 s ] [ CPU TIME: 7451.879113 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.462879 GB ] [ VIRT MEM : 20.188885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 471.211338 s ] [ CPU TIME: 7451.879625 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 12.463100 GB ] [ VIRT MEM : 20.188885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 471.233687 s ] [ CPU TIME: 7452.188101 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 12.463100 GB ] [ VIRT MEM : 20.188885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 471.599334 s ] [ CPU TIME: 7465.846820 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 14.782639 GB ] [ VIRT MEM : 25.855652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17508.253158 s ] [ CPU TIME: 1150187.754131 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.782639 GB ] [ VIRT MEM : 25.855652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17508.287615 s ] [ CPU TIME: 1150187.755354 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 14.782639 GB ] [ VIRT MEM : 25.855652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17508.340753 s ] [ CPU TIME: 1150187.757118 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.782639 GB ] [ VIRT MEM : 25.855652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17508.341029 s ] [ CPU TIME: 1150187.757333 s ] <<<<< ..
* Nuclear repulsion energy 206.5219774047318
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 14.782639 GB ] [ VIRT MEM : 25.855652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17508.392095 s ] [ CPU TIME: 1150187.758752 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.126633 GB ] [ VIRT MEM : 28.201374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17512.083455 s ] [ CPU TIME: 1150215.735819 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 17.126633 GB ] [ VIRT MEM : 28.201374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17512.104072 s ] [ CPU TIME: 1150215.736631 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.126633 GB ] [ VIRT MEM : 28.201374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17512.204161 s ] [ CPU TIME: 1150215.737935 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 18.376663 GB ] [ VIRT MEM : 29.451378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17513.164191 s ] [ CPU TIME: 1150216.684767 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 18.680523 GB ] [ VIRT MEM : 29.764370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17514.449243 s ] [ CPU TIME: 1150308.929344 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 18.680523 GB ] [ VIRT MEM : 29.764370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17514.504392 s ] [ CPU TIME: 1150312.836204 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 18.680523 GB ] [ VIRT MEM : 29.764370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17514.509450 s ] [ CPU TIME: 1150313.195015 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.680523 GB ] [ VIRT MEM : 29.764370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17514.509806 s ] [ CPU TIME: 1150313.220991 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943023
* Number of threads for diagonalization 72
* Memory(Gb) 65.93035046756268
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4464663749 0.006267 0.803E-10
2 -247.4464663753 0.006267 0.260E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 44.311550 GB ] [ VIRT MEM : 77.921566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51605.621285 s ] [ CPU TIME: 3436236.144433 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.374126 GB ] [ VIRT MEM : 29.483559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51607.823071 s ] [ CPU TIME: 3436243.202485 s ] <<<<< ..
* Energy of state 1 -247.4464663752871
* S^2 of state 1 0.6266560210635964E-02
* Saved determinants 41943023
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 16.813602 GB ] [ VIRT MEM : 27.921570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52143.716852 s ] [ CPU TIME: 3442235.336196 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 16.813602 GB ] [ VIRT MEM : 27.921570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52143.778271 s ] [ CPU TIME: 3442235.752916 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 14.705528 GB ] [ VIRT MEM : 20.682091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52163.975179 s ] [ CPU TIME: 3442707.104089 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.705528 GB ] [ VIRT MEM : 20.682091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52163.992831 s ] [ CPU TIME: 3442708.356889 s ] <<<<< ..
* Number of generators 41930502
.. >>>>> [ RES MEM : 14.705528 GB ] [ VIRT MEM : 20.682091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52164.086659 s ] [ CPU TIME: 3442715.095952 s ] <<<<< ..
* Number of selectors 41930502
* Number of comb teeth 100
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.4464663752871
.. >>>>> [ RES MEM : 25.958042 GB ] [ VIRT MEM : 31.937351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52193.353166 s ] [ CPU TIME: 3443941.302822 s ] <<<<< ..
* Number of generators 41930502
.. >>>>> [ RES MEM : 25.958042 GB ] [ VIRT MEM : 31.937351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52193.443746 s ] [ CPU TIME: 3443941.393118 s ] <<<<< ..
* Number of selectors 41930502
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 42704921
* Number of fragmented tasks 11829
* Number of threads for PT2 72
* Memory (Gb) 40.93905926324427
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 103
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 50.215664 GB ] [ VIRT MEM : 56.235943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52327.248147 s ] [ CPU TIME: 3445435.391642 s ] <<<<< ..
3 -247.5283070214 0.302E-02 0.6494679359 0.0105918249 5116.2676
4 -247.5282587466 0.186E-02 0.6472444001 0.0106127102 6120.7234
5 -247.5275820325 0.158E-02 0.6405970663 0.0105427927 7198.6860
6 -247.5280101824 0.141E-02 0.6443807429 0.0105931300 8165.0990
7 -247.5289920610 0.156E-02 0.6538687453 0.0106960761 8935.4554
8 -247.5300019005 0.180E-02 0.6615973574 0.0108352858 9857.8132
9 -247.5297112344 0.159E-02 0.6591519663 0.0107947115 10781.8518
10 -247.5296012088 0.142E-02 0.6581660276 0.0107807000 10961.2532
11 -247.5298637434 0.130E-02 0.6603938951 0.0108099614 11304.9695
12 -247.5299318363 0.112E-02 0.6618400101 0.0108054551 11993.5880
13 -247.5298469002 0.103E-02 0.6616305962 0.0107896879 12230.9880
14 -247.5299972233 0.968E-03 0.6638247121 0.0107956353 12871.5986
15 -247.5300763892 0.915E-03 0.6646698648 0.0108042349 13209.1605
16 -247.5299743684 0.861E-03 0.6635640218 0.0107957161 13471.5317
17 -247.5301320721 0.824E-03 0.6658023499 0.0108034152 13921.1360
18 -247.5300971368 0.776E-03 0.6652047131 0.0108050966 14010.1035
19 -247.5301793173 0.766E-03 0.6651839914 0.0108258130 14791.5412
20 -247.5303403131 0.744E-03 0.6663476574 0.0108512649 15548.5713
21 -247.5302948170 0.709E-03 0.6657990994 0.0108499561 16080.3439
23 -247.5303574315 0.636E-03 0.6655580932 0.0108678724 16203.7999
24 -247.5302705484 0.615E-03 0.6647438821 0.0108566769 16677.7022
25 -247.5302895286 0.588E-03 0.6645715343 0.0108633795 16848.6257
26 -247.5302596098 0.565E-03 0.6644010650 0.0108602039 16978.8306
27 -247.5303855392 0.559E-03 0.6656724703 0.0108736581 17709.2224
28 -247.5302576795 0.553E-03 0.6643587629 0.0108604418 18356.1881
29 -247.5302071931 0.536E-03 0.6640329678 0.0108519090 18917.6365
30 -247.5303074401 0.528E-03 0.6647989215 0.0108651858 19522.1032
31 -247.5303265920 0.495E-03 0.6648496969 0.0108689231 19695.1859
32 -247.5302959065 0.480E-03 0.6645604556 0.0108654598 20330.4520
33 -247.5302814036 0.466E-03 0.6642728726 0.0108654652 20523.2680
34 -247.5302643816 0.446E-03 0.6639004490 0.0108659169 21283.8850
35 -247.5302465503 0.433E-03 0.6636593083 0.0108650866 21561.8275
36 -247.5302447257 0.421E-03 0.6638643359 0.0108623207 21782.9761
37 -247.5301757492 0.393E-03 0.6634101137 0.0108517622 21895.4560
38 -247.5301985192 0.383E-03 0.6636320201 0.0108541126 22064.9095
39 -247.5301842439 0.373E-03 0.6636110828 0.0108506007 22300.8159
40 -247.5301645067 0.352E-03 0.6637018820 0.0108438928 22569.8440
41 -247.5301136162 0.347E-03 0.6632271960 0.0108386050 22972.1811
42 -247.5301227961 0.339E-03 0.6631581641 0.0108417035 23415.0063
43 -247.5300915827 0.332E-03 0.6627355836 0.0108403895 23946.7800
44 -247.5301165346 0.340E-03 0.6630568210 0.0108412083 24464.9139
46 -247.5301330028 0.326E-03 0.6633005802 0.0108415663 24548.8331
47 -247.5300986169 0.326E-03 0.6630991872 0.0108357646 24858.1431
48 -247.5300876402 0.319E-03 0.6627893878 0.0108371253 25020.2340
49 -247.5300580015 0.314E-03 0.6626329139 0.0108324211 25418.7451
50 -247.5300231399 0.304E-03 0.6620411941 0.0108330448 25441.9381
51 -247.5299810456 0.301E-03 0.6617939704 0.0108266119 25696.8581
52 -247.5300410798 0.299E-03 0.6621666847 0.0108357397 25907.0460
53 -247.5299751135 0.300E-03 0.6614884215 0.0108293739 26270.4804
55 -247.5301194846 0.314E-03 0.6628851991 0.0108451632 26395.6900
56 -247.5301103050 0.309E-03 0.6629151271 0.0108433218 26678.7321
58 -247.5301140201 0.300E-03 0.6630289952 0.0108424400 26859.8173
59 -247.5300695299 0.298E-03 0.6625887544 0.0108378315 27238.8120
60 -247.5300062326 0.300E-03 0.6620517941 0.0108297523 27264.7798
61 -247.5300197087 0.281E-03 0.6619480035 0.0108350600 27578.9900
63 -247.5300531542 0.275E-03 0.6623926558 0.0108371572 27737.8840
64 -247.5300560468 0.271E-03 0.6623122619 0.0108389073 27861.5891
65 -247.5300587925 0.266E-03 0.6624054818 0.0108385144 27952.3622
67 -247.5299891862 0.260E-03 0.6618250884 0.0108302330 28026.3950
68 -247.5299718105 0.257E-03 0.6617334871 0.0108275790 28252.6580
69 -247.5299493174 0.254E-03 0.6615373738 0.0108247570 28449.0850
70 -247.5298853469 0.253E-03 0.6609965322 0.0108165999 28706.5251
71 -247.5298651607 0.251E-03 0.6607884363 0.0108144880 28796.8130
72 -247.5298714102 0.247E-03 0.6608163166 0.0108155276 29102.2164
73 -247.5298540763 0.244E-03 0.6607074974 0.0108127129 29343.6155
75 -247.5298633239 0.241E-03 0.6606817501 0.0108152990 29636.7883
77 -247.5297959360 0.240E-03 0.6598209096 0.0108113342 29737.9501
78 -247.5298073477 0.237E-03 0.6599473056 0.0108120352 29945.7839
79 -247.5298006828 0.233E-03 0.6597701458 0.0108129513 30180.3985
80 -247.5297985493 0.230E-03 0.6597148025 0.0108131182 30200.9860
81 -247.5297921103 0.227E-03 0.6596420453 0.0108125533 30302.8361
82 -247.5297952350 0.225E-03 0.6597016637 0.0108126620 30426.5772
84 -247.5298237877 0.223E-03 0.6599090532 0.0108162085 30635.6252
85 -247.5298148140 0.220E-03 0.6597698327 0.0108157711 30747.9128
86 -247.5298028061 0.218E-03 0.6595377091 0.0108160288 30964.6306
87 -247.5298100302 0.216E-03 0.6595822910 0.0108170920 31127.9519
88 -247.5298083550 0.213E-03 0.6595933069 0.0108166548 31130.4643
89 -247.5299155120 0.237E-03 0.6605881421 0.0108287177 31256.5832
90 -247.5299264203 0.234E-03 0.6608274746 0.0108284342 31303.2290
91 -247.5299920959 0.227E-03 0.6612322388 0.0108386648 31526.4822
92 -247.5299669811 0.226E-03 0.6610055084 0.0108357948 31618.2610
93 -247.5299496537 0.224E-03 0.6608241464 0.0108340886 31755.8651
94 -247.5299353105 0.222E-03 0.6607397604 0.0108319252 31824.7069
95 -247.5299465287 0.220E-03 0.6608814102 0.0108326193 31836.2547
96 -247.5299313498 0.218E-03 0.6607051641 0.0108313551 31986.0172
97 -247.5299478916 0.217E-03 0.6608766310 0.0108330647 32321.8885
100 -247.5300016923 0.213E-03 0.6611930089 0.0108417000 32416.0129
101 -247.5299912038 0.211E-03 0.6610703725 0.0108410442 32435.8160
103 -247.5300074427 0.210E-03 0.6612354459 0.0108428173 32654.4847
104 -247.5299799805 0.209E-03 0.6609385352 0.0108403345 32883.3810
105 -247.5299787239 0.207E-03 0.6609183661 0.0108402891 33036.1401
106 -247.5299688266 0.206E-03 0.6608087088 0.0108393299 33059.8999
107 -247.5299797956 0.204E-03 0.6609099678 0.0108404192 33111.1987
108 -247.5300115871 0.205E-03 0.6613166292 0.0108425970 33125.2387
109 -247.5300209279 0.199E-03 0.6612323898 0.0108463736 33297.3727
110 -247.5300208680 0.198E-03 0.6612270723 0.0108467467 33362.3230
111 -247.5300429237 0.197E-03 0.6614251865 0.0108493216 33509.6037
112 -247.5300651416 0.197E-03 0.6616506876 0.0108517897 33771.2897
114 -247.5300813578 0.196E-03 0.6618154794 0.0108533278 33891.8559
115 -247.5300875427 0.194E-03 0.6618769105 0.0108540613 33968.7479
116 -247.5301024934 0.193E-03 0.6620458504 0.0108553693 34028.3372
118 -247.5300492745 0.189E-03 0.6616957593 0.0108467261 34071.9741
119 -247.5300433975 0.187E-03 0.6616027294 0.0108465658 34213.5765
120 -247.5300219670 0.187E-03 0.6613595867 0.0108447834 34332.5860
122 -247.5300222604 0.185E-03 0.6612817925 0.0108462536 34431.3590
123 -247.5300347611 0.184E-03 0.6613377823 0.0108483055 34640.5403
124 -247.5300273230 0.183E-03 0.6612560756 0.0108475210 34833.2470
125 -247.5300030186 0.183E-03 0.6610595672 0.0108437841 35008.1130
126 -247.5299912294 0.182E-03 0.6610387621 0.0108413908 35171.3760
127 -247.5299775481 0.181E-03 0.6608848546 0.0108401845 35245.9861
128 -247.5299870750 0.180E-03 0.6608923273 0.0108421880 35382.7854
129 -247.5299767744 0.179E-03 0.6608145445 0.0108407871 35423.4041
131 -247.5299739980 0.175E-03 0.6608346338 0.0108396296 35568.2520
132 -247.5299521573 0.175E-03 0.6606010471 0.0108375475 35583.4970
134 -247.5299681383 0.175E-03 0.6608143381 0.0108387189 35747.1529
135 -247.5299541064 0.175E-03 0.6606736744 0.0108373172 35828.0411
136 -247.5299511781 0.173E-03 0.6606244613 0.0108373415 36018.0110
137 -247.5299930930 0.177E-03 0.6611055807 0.0108408473 36122.7120
138 -247.5299769801 0.177E-03 0.6609409577 0.0108392855 36266.3340
139 -247.5299632021 0.176E-03 0.6607938086 0.0108381148 36322.1589
140 -247.5299391909 0.176E-03 0.6605522542 0.0108355143 36348.2700
141 -247.5299300178 0.174E-03 0.6604871133 0.0108339682 36390.9140
142 -247.5299327756 0.173E-03 0.6605078594 0.0108342206 36552.5512
143 -247.5299447774 0.172E-03 0.6606443893 0.0108353063 36793.8634
145 -247.5299687282 0.171E-03 0.6608830877 0.0108376285 36807.4672
146 -247.5299774497 0.167E-03 0.6608584171 0.0108402150 36948.6320
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.920055 GB ] [ VIRT MEM : 33.393810 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89401.227079 s ] [ CPU TIME: 6017545.865525 s ] <<<<< ..
* Number of generators 41930502
.. >>>>> [ RES MEM : 29.920055 GB ] [ VIRT MEM : 33.393810 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89401.317963 s ] [ CPU TIME: 6017545.955727 s ] <<<<< ..
* Number of selectors 41930502
* 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 0.8984939284648901
Summary at N_det = 41943023
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.44646638
# PT2 -0.08351107 0.00016657
# rPT2 -0.08261550 0.00016478
#
# E+PT2 -247.52997745 0.00016657
# E+rPT2 -247.52908188 0.00016478
# ============ =============================
N_det = 41943023
N_states = 1
* State 1
< S^2 > = 6.266560210635964E-003
E = -247.446466375287
Variance = 0.660858417067950
PT norm = 0.104116353088592
PT2 = -8.351107444326963E-002
rPT2 = -8.261550461254971E-002
E+PT2 = -247.529977449730 +/- 1.665674731856052E-004
E+rPT2 = -247.529081879900 +/- 1.647812094504210E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 29.869164 GB ] [ VIRT MEM : 33.346272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89423.439710 s ] [ CPU TIME: 6018723.184568 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 = 206.521977404732
Ven = -988.801244778906
Vee = 287.653101833389
Vecp = 0.000000000000000E+000
T = 247.179699165498
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.865852 GB ] [ VIRT MEM : 33.342537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89871.559619 s ] [ CPU TIME: 6050819.161357 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.865864 GB ] [ VIRT MEM : 33.342537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89871.588543 s ] [ CPU TIME: 6050821.202100 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.865875 GB ] [ VIRT MEM : 33.342537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89871.610539 s ] [ CPU TIME: 6050822.753041 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 29.865887 GB ] [ VIRT MEM : 33.342537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89871.756507 s ] [ CPU TIME: 6050833.069312 s ] <<<<< ..
* Number of unique beta determinants 5377600
* Number of unique alpha determinants 5386302
.. >>>>> [ RES MEM : 47.374844 GB ] [ VIRT MEM : 57.968983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162583.321931 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83885466
* Number of threads for diagonalization 72
* Memory(Gb) 127.1612823866308
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4464663716 0.006267 0.102E-02
2 -247.4551548042 0.007994 0.160E-03

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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}.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

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pyridine/cc-pvdz/slurm-516351.out Normal file
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Date: 21/12/2020 00:15:14
===============
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 : pyrimidine.restart
Task server running : tcp://172.28.1.89:41279
* mo_num 104
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010902 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043540 s ] [ CPU TIME: 2.878997 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010902 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061628 s ] [ CPU TIME: 4.033308 s ] <<<<< ..
* N_int 2
MO map initialized: 14908530
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011112 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064568 s ] [ CPU TIME: 4.221962 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011112 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.086584 s ] [ CPU TIME: 5.628137 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011429 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.106759 s ] [ CPU TIME: 6.913091 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011471 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.112768 s ] [ CPU TIME: 7.308570 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011501 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.117493 s ] [ CPU TIME: 7.594310 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011555 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.121860 s ] [ CPU TIME: 7.843354 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011723 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.126674 s ] [ CPU TIME: 8.161250 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011723 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.127704 s ] [ CPU TIME: 8.230616 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013199 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.246369 s ] [ CPU TIME: 14.780020 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013367 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.249800 s ] [ CPU TIME: 15.003523 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013393 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.255119 s ] [ CPU TIME: 15.349824 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013405 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.257943 s ] [ CPU TIME: 15.533952 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.278060
C 6.000000 0.000000 0.000000 -1.378035
C 6.000000 0.000000 1.181508 -0.650197
C 6.000000 0.000000 -1.181508 -0.650197
N 7.000000 0.000000 1.197074 0.685918
N 7.000000 0.000000 -1.197074 0.685918
H 1.000000 0.000000 0.000000 2.358968
H 1.000000 0.000000 0.000000 -2.456022
H 1.000000 0.000000 2.143958 -1.144884
H 1.000000 0.000000 -2.143958 -1.144884
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 112.042655944824 MB
Number of AO integrals : 9707418
cpu time : 368.947082000000 s
wall time : 5.91728591918945 s ( x 62.3507275191019 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.128277 GB ] [ VIRT MEM : 5.191429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.073379 s ] [ CPU TIME: 377.679696 s ] <<<<< ..
Buffers : 39.22267 MB / core
51.81818 % in 2.86810684204102 s 2.433395385742188E-002 MB
69.09091 % in 4.66616201400757 s 173.242374420166 MB
Molecular integrals provided:
Size of MO map 173.067203521729 MB
Number of MO integrals: 9012262
cpu time : 384.841953000000 s
wall time : 6.53830718994141 s ( x 58.8595705004568 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.842941 GB ] [ VIRT MEM : 5.969452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.850150 s ] [ CPU TIME: 775.259711 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.842941 GB ] [ VIRT MEM : 5.969452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.034284 s ] [ CPU TIME: 775.260595 s ] <<<<< ..
* Number of determinants 41942721
* Dimension of the psi arrays 41942721
Read psi_coef 41942721 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.466362 GB ] [ VIRT MEM : 6.594460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.993062 s ] [ CPU TIME: 1996.428916 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.466362 GB ] [ VIRT MEM : 6.594460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.993709 s ] [ CPU TIME: 1996.429378 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.966682 GB ] [ VIRT MEM : 9.094467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.866343 s ] [ CPU TIME: 6455.650301 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.966755 GB ] [ VIRT MEM : 9.094467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.942585 s ] [ CPU TIME: 6460.312766 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.966755 GB ] [ VIRT MEM : 9.094467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.943396 s ] [ CPU TIME: 6460.368686 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.214470 GB ] [ VIRT MEM : 10.344471 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.344324 s ] [ CPU TIME: 6628.867331 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.228569 GB ] [ VIRT MEM : 10.362083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.348120 s ] [ CPU TIME: 6629.118479 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.228569 GB ] [ VIRT MEM : 10.362083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.348972 s ] [ CPU TIME: 6629.179658 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.228569 GB ] [ VIRT MEM : 10.362083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.357575 s ] [ CPU TIME: 6629.789460 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.228569 GB ] [ VIRT MEM : 10.362083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.358410 s ] [ CPU TIME: 6629.849118 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.228569 GB ] [ VIRT MEM : 10.362083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.372840 s ] [ CPU TIME: 6630.870705 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3474418
* Number of unique alpha determinants 3462178
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.475761 GB ] [ VIRT MEM : 20.110363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.435946 s ] [ CPU TIME: 7470.641897 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.475761 GB ] [ VIRT MEM : 20.110363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.452910 s ] [ CPU TIME: 7470.642782 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.478138 GB ] [ VIRT MEM : 20.176582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.634313 s ] [ CPU TIME: 7483.357292 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.478138 GB ] [ VIRT MEM : 20.176582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.635108 s ] [ CPU TIME: 7483.413583 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 12.478729 GB ] [ VIRT MEM : 20.176582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.656024 s ] [ CPU TIME: 7483.765971 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 12.478729 GB ] [ VIRT MEM : 20.176582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.668542 s ] [ CPU TIME: 7484.640867 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 14.604660 GB ] [ VIRT MEM : 25.858059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17234.705325 s ] [ CPU TIME: 1133631.671259 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.604660 GB ] [ VIRT MEM : 25.858059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17234.734536 s ] [ CPU TIME: 1133631.672224 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 14.604660 GB ] [ VIRT MEM : 25.858059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17235.199074 s ] [ CPU TIME: 1133631.673682 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.604660 GB ] [ VIRT MEM : 25.858059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17235.199348 s ] [ CPU TIME: 1133631.673897 s ] <<<<< ..
* Nuclear repulsion energy 209.2515402687162
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 14.604660 GB ] [ VIRT MEM : 25.858059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17235.873315 s ] [ CPU TIME: 1133631.675861 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.948620 GB ] [ VIRT MEM : 28.201828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17238.169483 s ] [ CPU TIME: 1133659.230751 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 16.948620 GB ] [ VIRT MEM : 28.201828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17238.191254 s ] [ CPU TIME: 1133659.231728 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.948620 GB ] [ VIRT MEM : 28.201828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17238.214322 s ] [ CPU TIME: 1133659.232895 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 18.198650 GB ] [ VIRT MEM : 29.451832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17239.168501 s ] [ CPU TIME: 1133660.172225 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 18.502728 GB ] [ VIRT MEM : 29.764336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17240.433132 s ] [ CPU TIME: 1133750.967537 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 18.502728 GB ] [ VIRT MEM : 29.764336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17240.490001 s ] [ CPU TIME: 1133754.996037 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 18.502728 GB ] [ VIRT MEM : 29.764336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17240.496755 s ] [ CPU TIME: 1133755.474329 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.502728 GB ] [ VIRT MEM : 29.764336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17240.497113 s ] [ CPU TIME: 1133755.500681 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41942721
* Number of threads for diagonalization 72
* Memory(Gb) 65.88867154344916
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4596811597 0.006260 0.745E-10
2 -263.4596811600 0.006260 0.243E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 44.133453 GB ] [ VIRT MEM : 77.921528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50668.050086 s ] [ CPU TIME: 3377908.039021 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.196224 GB ] [ VIRT MEM : 29.484009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50670.258073 s ] [ CPU TIME: 3377914.331609 s ] <<<<< ..
* Energy of state 1 -263.4596811600173
* S^2 of state 1 0.6260391867782229E-02
* Saved determinants 41942721
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 16.635002 GB ] [ VIRT MEM : 27.922512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51191.489887 s ] [ CPU TIME: 3383726.066673 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 16.635002 GB ] [ VIRT MEM : 27.922512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51191.517989 s ] [ CPU TIME: 3383728.028555 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 14.549042 GB ] [ VIRT MEM : 20.661934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51213.406988 s ] [ CPU TIME: 3384289.869027 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.549042 GB ] [ VIRT MEM : 20.661934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51213.433284 s ] [ CPU TIME: 3384291.734162 s ] <<<<< ..
* Number of generators 41928762
.. >>>>> [ RES MEM : 14.549042 GB ] [ VIRT MEM : 20.661934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51213.527996 s ] [ CPU TIME: 3384298.536875 s ] <<<<< ..
* Number of selectors 41928762
* Number of comb teeth 100
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4596811600173
.. >>>>> [ RES MEM : 25.801247 GB ] [ VIRT MEM : 31.915241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51243.053520 s ] [ CPU TIME: 3385536.336609 s ] <<<<< ..
* Number of generators 41928762
.. >>>>> [ RES MEM : 25.801247 GB ] [ VIRT MEM : 31.915241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51243.144856 s ] [ CPU TIME: 3385536.427666 s ] <<<<< ..
* Number of selectors 41928762
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 42657929
* Number of fragmented tasks 11174
* Number of threads for PT2 72
* Memory (Gb) 36.89305704735219
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 98
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 48.037037 GB ] [ VIRT MEM : 54.162552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51378.961524 s ] [ CPU TIME: 3387034.706404 s ] <<<<< ..
3 -263.5460364424 0.856E-03 0.6995346022 0.0109408768 4958.8376
4 -263.5465863902 0.614E-03 0.7061244524 0.0109710412 5980.7222
5 -263.5459719659 0.823E-03 0.7010227381 0.0108961226 6830.8505
6 -263.5458575249 0.763E-03 0.6980582766 0.0109164203 7803.7766
7 -263.5466751821 0.113E-02 0.7066046461 0.0109963211 8613.5756
8 -263.5467044981 0.973E-03 0.7061614195 0.0110110022 9555.2968
9 -263.5465756666 0.928E-03 0.7068322646 0.0109697379 10283.8486
10 -263.5461990043 0.892E-03 0.7045256055 0.0109084036 10806.0925
12 -263.5462825499 0.701E-03 0.7070781207 0.0108968092 11405.1784
13 -263.5460239714 0.695E-03 0.7038469166 0.0108795646 11583.7004
14 -263.5459719456 0.645E-03 0.7038097544 0.0108675165 12265.1333
15 -263.5456833250 0.630E-03 0.6995514355 0.0108577470 12758.0206
16 -263.5454507422 0.635E-03 0.6977858964 0.0108258239 13047.7425
18 -263.5455310023 0.621E-03 0.6981416891 0.0108404842 13429.3642
19 -263.5454826119 0.589E-03 0.6973524906 0.0108410911 14216.6856
20 -263.5453854252 0.548E-03 0.6964606167 0.0108315181 14790.4815
21 -263.5455393894 0.543E-03 0.6977194664 0.0108513136 15097.8826
22 -263.5454421966 0.527E-03 0.6966698747 0.0108415294 15114.8447
23 -263.5456400113 0.539E-03 0.6983736267 0.0108684147 15329.0119
24 -263.5457367289 0.525E-03 0.6988529802 0.0108840068 15780.5792
25 -263.5458444623 0.515E-03 0.6999798328 0.0108957666 16010.1278
26 -263.5457527120 0.497E-03 0.6992640563 0.0108853115 16213.1390
27 -263.5458841468 0.496E-03 0.7005111572 0.0109000750 16787.4446
28 -263.5457628735 0.494E-03 0.6992961218 0.0108875443 17423.3211
29 -263.5458448111 0.483E-03 0.6998624411 0.0108995090 18016.8550
30 -263.5457203441 0.471E-03 0.6985089671 0.0108882443 18542.1283
31 -263.5456287582 0.465E-03 0.6975773929 0.0108805948 18799.0995
32 -263.5455481359 0.457E-03 0.6970605653 0.0108683856 19245.5621
33 -263.5454559067 0.469E-03 0.6966264827 0.0108540367 19453.4995
34 -263.5454922854 0.456E-03 0.6970444006 0.0108569656 20005.6127
35 -263.5454867133 0.441E-03 0.6967984849 0.0108595090 20280.6037
36 -263.5455307390 0.431E-03 0.6974950603 0.0108610786 20413.9066
37 -263.5455739683 0.421E-03 0.6979736260 0.0108649605 20820.8616
38 -263.5456438853 0.406E-03 0.6983999947 0.0108756657 21193.8196
41 -263.5456333829 0.385E-03 0.6978562393 0.0108802847 21557.7066
42 -263.5456544155 0.376E-03 0.6980056892 0.0108823247 21925.9001
43 -263.5456896832 0.387E-03 0.6984657647 0.0108833284 22411.6566
44 -263.5456841706 0.378E-03 0.6983438516 0.0108829936 22777.9214
46 -263.5455575802 0.383E-03 0.6970069700 0.0108718706 23306.6990
48 -263.5456099060 0.387E-03 0.6975614325 0.0108771962 23473.7887
49 -263.5455954838 0.380E-03 0.6975701210 0.0108737575 23662.9317
50 -263.5455353144 0.386E-03 0.6970629714 0.0108657200 23907.8992
51 -263.5455139333 0.379E-03 0.6968604144 0.0108632428 24124.1883
52 -263.5455486479 0.366E-03 0.6972338932 0.0108657994 24266.6965
53 -263.5455907319 0.362E-03 0.6976604107 0.0108697288 24596.5256
54 -263.5455519988 0.357E-03 0.6972412562 0.0108666714 24648.0792
55 -263.5455512432 0.350E-03 0.6973727597 0.0108650380 24761.7165
56 -263.5455634476 0.344E-03 0.6975206539 0.0108655172 25298.1820
59 -263.5455841346 0.333E-03 0.6974368348 0.0108719675 25339.5256
60 -263.5455070955 0.337E-03 0.6966207447 0.0108644445 25595.6348
61 -263.5454300583 0.329E-03 0.6958740950 0.0108576161 25647.1398
62 -263.5453923329 0.326E-03 0.6955166045 0.0108534227 26030.4137
64 -263.5453655951 0.316E-03 0.6951851006 0.0108510203 26176.2527
65 -263.5453530458 0.311E-03 0.6950778072 0.0108502894 26341.0857
67 -263.5454240857 0.306E-03 0.6957428987 0.0108579712 26750.4125
70 -263.5453262632 0.292E-03 0.6947594564 0.0108478677 26992.9599
72 -263.5453496347 0.285E-03 0.6950220884 0.0108504329 27211.4546
73 -263.5452562151 0.291E-03 0.6941681605 0.0108396740 27528.1490
77 -263.5452432909 0.283E-03 0.6941728616 0.0108360852 27720.5797
78 -263.5452530902 0.280E-03 0.6942651949 0.0108370365 27837.8885
79 -263.5452063117 0.280E-03 0.6938615442 0.0108316582 27841.6096
80 -263.5451772884 0.278E-03 0.6935574167 0.0108288207 28070.4977
81 -263.5451029730 0.274E-03 0.6927423491 0.0108223745 28130.7946
82 -263.5451017264 0.271E-03 0.6927544586 0.0108217032 28264.9554
83 -263.5450923752 0.268E-03 0.6927076415 0.0108198953 28299.2111
84 -263.5451397380 0.269E-03 0.6932862626 0.0108232858 28470.6626
85 -263.5452076091 0.274E-03 0.6940185890 0.0108297499 28602.5607
86 -263.5452462159 0.274E-03 0.6944269033 0.0108331660 28748.3026
87 -263.5452579957 0.271E-03 0.6944928114 0.0108351103 28903.9206
89 -263.5453658856 0.263E-03 0.6956003618 0.0108457744 29049.0302
91 -263.5453450806 0.258E-03 0.6953935527 0.0108439053 29235.0199
92 -263.5453387242 0.255E-03 0.6954016773 0.0108422830 29375.6967
93 -263.5453379426 0.248E-03 0.6953905440 0.0108422589 29506.4190
95 -263.5453109526 0.244E-03 0.6950445256 0.0108406408 29606.4577
96 -263.5452873109 0.243E-03 0.6948069139 0.0108381591 29697.1144
97 -263.5453174510 0.242E-03 0.6950770491 0.0108416079 29841.8300
98 -263.5452944755 0.241E-03 0.6948601653 0.0108388946 30011.2626
100 -263.5452791544 0.238E-03 0.6946818923 0.0108374011 30047.9396
101 -263.5452518149 0.237E-03 0.6944210041 0.0108344196 30152.4037
103 -263.5452367367 0.234E-03 0.6942574827 0.0108325666 30317.8676
104 -263.5452232409 0.232E-03 0.6941463342 0.0108309001 30512.8506
105 -263.5452483095 0.231E-03 0.6944260106 0.0108331247 30676.8645
106 -263.5452630395 0.230E-03 0.6946172234 0.0108339145 30689.3676
107 -263.5452708480 0.228E-03 0.6946560398 0.0108351032 30777.8587
108 -263.5452663716 0.223E-03 0.6945032516 0.0108361441 30787.5388
109 -263.5452220479 0.225E-03 0.6940521576 0.0108316439 30863.8223
110 -263.5451808468 0.227E-03 0.6936279181 0.0108275929 30953.7477
111 -263.5451867756 0.225E-03 0.6936718936 0.0108284967 31122.7636
112 -263.5451543665 0.225E-03 0.6933496900 0.0108250544 31160.2434
113 -263.5451179968 0.226E-03 0.6930027834 0.0108209525 31295.3628
114 -263.5451254760 0.224E-03 0.6930172493 0.0108224541 31467.7851
115 -263.5451200833 0.222E-03 0.6929564312 0.0108219659 31531.5300
117 -263.5451240445 0.220E-03 0.6930989894 0.0108211839 31654.9019
118 -263.5451553928 0.214E-03 0.6933763909 0.0108250961 31675.7487
119 -263.5451564404 0.212E-03 0.6934110286 0.0108248904 31677.3006
120 -263.5451526204 0.210E-03 0.6933650507 0.0108246144 31897.0450
121 -263.5451412649 0.209E-03 0.6933056870 0.0108229331 31899.7626
122 -263.5451277950 0.207E-03 0.6932115414 0.0108211890 32017.7467
123 -263.5451249820 0.206E-03 0.6931523223 0.0108212143 32176.6557
124 -263.5451722648 0.209E-03 0.6936622660 0.0108258917 32370.2727
125 -263.5451811459 0.208E-03 0.6936739312 0.0108277256 32538.6798
126 -263.5451287506 0.199E-03 0.6931769346 0.0108219494 32779.9350
127 -263.5451320390 0.198E-03 0.6932161510 0.0108222349 32831.0846
128 -263.5451367071 0.196E-03 0.6932795901 0.0108224465 32965.1015
131 -263.5451582044 0.193E-03 0.6935563702 0.0108236399 33134.1241
134 -263.5452207873 0.191E-03 0.6941074620 0.0108318090 33294.5006
135 -263.5452324655 0.190E-03 0.6942455834 0.0108325392 33343.0737
136 -263.5452326494 0.189E-03 0.6942457626 0.0108326388 33465.4938
137 -263.5452430795 0.188E-03 0.6943042285 0.0108343251 33674.9178
138 -263.5452451855 0.186E-03 0.6943592177 0.0108341646 33809.8123
141 -263.5451981236 0.182E-03 0.6938790948 0.0108291137 33893.7420
142 -263.5451906170 0.181E-03 0.6937743423 0.0108285589 34005.3626
143 -263.5452136477 0.181E-03 0.6940469615 0.0108303272 34174.1431
144 -263.5452158709 0.180E-03 0.6940717625 0.0108305461 34224.0572
145 -263.5452069726 0.179E-03 0.6939868081 0.0108294905 34253.5521
146 -263.5451980566 0.178E-03 0.6938893593 0.0108287135 34344.2440
147 -263.5451881178 0.177E-03 0.6937912851 0.0108276842 34495.3716
148 -263.5451874185 0.175E-03 0.6937413390 0.0108280901 34609.5781
149 -263.5451754629 0.175E-03 0.6936136086 0.0108269261 34706.1177
151 -263.5451865777 0.175E-03 0.6938372657 0.0108266170 34947.6850
152 -263.5452036620 0.175E-03 0.6940104823 0.0108285348 34964.9612
153 -263.5452028213 0.174E-03 0.6939865543 0.0108286012 35132.7618
154 -263.5452242432 0.174E-03 0.6942724119 0.0108300727 35295.3766
155 -263.5452504695 0.175E-03 0.6945516093 0.0108326603 35455.2657
156 -263.5452263373 0.175E-03 0.6942934822 0.0108303061 35539.0637
157 -263.5452301047 0.174E-03 0.6942967785 0.0108311043 35617.3097
158 -263.5452329994 0.173E-03 0.6943345630 0.0108312640 35706.5948
159 -263.5452510987 0.170E-03 0.6944319526 0.0108342102 35808.6468
160 -263.5452448772 0.169E-03 0.6943742702 0.0108334779 35921.9807
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 33.291279 GB ] [ VIRT MEM : 36.757080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87326.725425 s ] [ CPU TIME: 5881881.875212 s ] <<<<< ..
* Number of generators 41928762
.. >>>>> [ RES MEM : 33.291279 GB ] [ VIRT MEM : 36.757080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87326.817224 s ] [ CPU TIME: 5881881.965969 s ] <<<<< ..
* Number of selectors 41928762
* 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 0.8980756319090808
Summary at N_det = 41942721
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.45968116
# PT2 -0.08558570 0.00016942
# rPT2 -0.08466822 0.00016761
#
# E+PT2 -263.54526686 0.00016942
# E+rPT2 -263.54434938 0.00016761
# ============ =============================
N_det = 41942721
N_states = 1
* State 1
< S^2 > = 6.260391867782229E-003
E = -263.459681160017
Variance = 0.694559873704723
PT norm = 0.104096505353511
PT2 = -8.558569661397014E-002
rPT2 = -8.466822475162950E-002
E+PT2 = -263.545266856631 +/- 1.694218648366733E-004
E+rPT2 = -263.544349384769 +/- 1.676056759172324E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 33.291412 GB ] [ VIRT MEM : 36.760815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87348.899030 s ] [ CPU TIME: 5883056.442694 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 = 209.251540268716
Ven = -1032.48731291762
Vee = 296.635115125586
Vecp = 0.000000000000000E+000
T = 263.140976363305
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 33.291710 GB ] [ VIRT MEM : 36.760815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87776.259686 s ] [ CPU TIME: 5913746.989773 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 33.291714 GB ] [ VIRT MEM : 36.760815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87776.285997 s ] [ CPU TIME: 5913748.846708 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 33.291725 GB ] [ VIRT MEM : 36.760815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87776.298551 s ] [ CPU TIME: 5913749.728461 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 33.291737 GB ] [ VIRT MEM : 36.760815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87776.416162 s ] [ CPU TIME: 5913758.038851 s ] <<<<< ..
* Number of unique beta determinants 5241896
* Number of unique alpha determinants 5225934
.. >>>>> [ RES MEM : 47.090744 GB ] [ VIRT MEM : 57.387543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157289.298059 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83885170
* Number of threads for diagonalization 72
* Memory(Gb) 126.7342920936644
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4596809927 0.006260 0.110E-02
2 -263.4692972297 0.008097 0.185E-03

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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}.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

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Date: 21/12/2020 00:15:14
===============
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 : pyrrole.restart
Task server running : tcp://172.28.1.111:41279
* mo_num 95
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043922 s ] [ CPU TIME: 2.906944 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061950 s ] [ CPU TIME: 4.058849 s ] <<<<< ..
* N_int 2
MO map initialized: 10399080
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064869 s ] [ CPU TIME: 4.248518 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087031 s ] [ CPU TIME: 5.702169 s ] <<<<< ..
AO map initialized : 12753775
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011349 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107389 s ] [ CPU TIME: 7.059641 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011379 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114102 s ] [ CPU TIME: 7.508661 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011417 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.118982 s ] [ CPU TIME: 7.810099 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011459 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.123109 s ] [ CPU TIME: 8.052118 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011642 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.127404 s ] [ CPU TIME: 8.336925 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011642 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.128579 s ] [ CPU TIME: 8.417232 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013115 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.246916 s ] [ CPU TIME: 15.969583 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013248 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.250211 s ] [ CPU TIME: 16.185983 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013279 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.255506 s ] [ CPU TIME: 16.533818 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013290 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.258285 s ] [ CPU TIME: 16.716281 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.121457 0.331670
C 6.000000 0.000000 -1.121457 0.331670
C 6.000000 0.000000 0.712108 -0.981660
C 6.000000 0.000000 -0.712108 -0.981660
N 7.000000 0.000000 0.000000 1.116217
H 1.000000 0.000000 0.000000 2.118071
H 1.000000 0.000000 2.104265 0.766408
H 1.000000 0.000000 -2.104265 0.766408
H 1.000000 0.000000 1.358539 -1.840675
H 1.000000 0.000000 -1.358539 -1.840675
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 79.6760711669922 MB
Number of AO integrals : 6724568
cpu time : 254.071360000000 s
wall time : 4.08476090431213 s ( x 62.1998119233334 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.100163 GB ] [ VIRT MEM : 5.156242 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.237381 s ] [ CPU TIME: 262.920822 s ] <<<<< ..
Buffers : 29.57607 MB / core
6.000000 % in 4.01779580116272 s 116.606620788574 MB
Molecular integrals provided:
Size of MO map 116.629337310791 MB
Number of MO integrals: 6093852
cpu time : 319.176887000000 s
wall time : 5.07874202728271 s ( x 62.8456584889328 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.708225 GB ] [ VIRT MEM : 5.832413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.318740 s ] [ CPU TIME: 583.535856 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.708439 GB ] [ VIRT MEM : 5.832413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.335470 s ] [ CPU TIME: 584.721651 s ] <<<<< ..
* Number of determinants 41942656
* Dimension of the psi arrays 41942656
Read psi_coef 41942656 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.332153 GB ] [ VIRT MEM : 6.457420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.107040 s ] [ CPU TIME: 1683.156452 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.332153 GB ] [ VIRT MEM : 6.457420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.107694 s ] [ CPU TIME: 1683.156907 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.831966 GB ] [ VIRT MEM : 8.957428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.412353 s ] [ CPU TIME: 6136.404589 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.832039 GB ] [ VIRT MEM : 8.957428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.471758 s ] [ CPU TIME: 6138.582959 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.832039 GB ] [ VIRT MEM : 8.957428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.472552 s ] [ CPU TIME: 6138.634143 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.080837 GB ] [ VIRT MEM : 10.207432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.560133 s ] [ CPU TIME: 6287.339114 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.091663 GB ] [ VIRT MEM : 10.219173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.562411 s ] [ CPU TIME: 6287.485332 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.091663 GB ] [ VIRT MEM : 10.219173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.587595 s ] [ CPU TIME: 6289.269675 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.091663 GB ] [ VIRT MEM : 10.219173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.589452 s ] [ CPU TIME: 6289.401885 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.091663 GB ] [ VIRT MEM : 10.219173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.594349 s ] [ CPU TIME: 6289.749081 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.091663 GB ] [ VIRT MEM : 10.219173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.616280 s ] [ CPU TIME: 6291.302702 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3017310
* Number of unique alpha determinants 3003410
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.321838 GB ] [ VIRT MEM : 19.952057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.611168 s ] [ CPU TIME: 6866.396258 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.321838 GB ] [ VIRT MEM : 19.952057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.645682 s ] [ CPU TIME: 6868.841102 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.326073 GB ] [ VIRT MEM : 20.018276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.704589 s ] [ CPU TIME: 6872.912285 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.326073 GB ] [ VIRT MEM : 20.018276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.705481 s ] [ CPU TIME: 6872.975726 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 12.326073 GB ] [ VIRT MEM : 20.018276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.741200 s ] [ CPU TIME: 6874.242317 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 12.326073 GB ] [ VIRT MEM : 20.018276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.754814 s ] [ CPU TIME: 6875.206113 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 14.138271 GB ] [ VIRT MEM : 24.795322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16685.064546 s ] [ CPU TIME: 1101389.650465 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.138271 GB ] [ VIRT MEM : 24.795322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16685.110674 s ] [ CPU TIME: 1101389.651654 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 14.138271 GB ] [ VIRT MEM : 24.795322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16685.147702 s ] [ CPU TIME: 1101389.652831 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.138271 GB ] [ VIRT MEM : 24.795322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16685.147984 s ] [ CPU TIME: 1101389.653053 s ] <<<<< ..
* Nuclear repulsion energy 161.2755758544908
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 14.138271 GB ] [ VIRT MEM : 24.795322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16685.197694 s ] [ CPU TIME: 1101389.654517 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.482231 GB ] [ VIRT MEM : 27.139091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16687.520533 s ] [ CPU TIME: 1101417.550807 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 16.482231 GB ] [ VIRT MEM : 27.139091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16687.533050 s ] [ CPU TIME: 1101417.551620 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.482231 GB ] [ VIRT MEM : 27.139091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16687.583984 s ] [ CPU TIME: 1101417.553088 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.732265 GB ] [ VIRT MEM : 28.389095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16688.552599 s ] [ CPU TIME: 1101418.494537 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 18.036758 GB ] [ VIRT MEM : 28.701599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16689.719105 s ] [ CPU TIME: 1101502.208850 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 18.036758 GB ] [ VIRT MEM : 28.701599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16689.790242 s ] [ CPU TIME: 1101507.248710 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 18.036758 GB ] [ VIRT MEM : 28.701599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16689.840162 s ] [ CPU TIME: 1101510.784864 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.036758 GB ] [ VIRT MEM : 28.701599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16689.840476 s ] [ CPU TIME: 1101510.808384 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41942656
* Number of threads for diagonalization 72
* Memory(Gb) 64.53821736201644
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4798478639 0.005592 0.321E-10
2 -209.4798478640 0.005592 0.116E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.667717 GB ] [ VIRT MEM : 76.858788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49042.757992 s ] [ CPU TIME: 3281393.167704 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.730522 GB ] [ VIRT MEM : 28.421268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49045.070072 s ] [ CPU TIME: 3281399.743087 s ] <<<<< ..
* Energy of state 1 -209.4798478640137
* S^2 of state 1 0.5592125713135434E-02
* Saved determinants 41942656
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 16.169174 GB ] [ VIRT MEM : 26.859776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49576.816848 s ] [ CPU TIME: 3287478.676409 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 16.169174 GB ] [ VIRT MEM : 26.859776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49576.886896 s ] [ CPU TIME: 3287478.677549 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 14.120514 GB ] [ VIRT MEM : 20.517960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49596.826802 s ] [ CPU TIME: 3287913.677207 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.120514 GB ] [ VIRT MEM : 20.517960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49597.268334 s ] [ CPU TIME: 3287927.540318 s ] <<<<< ..
* Number of generators 41928230
.. >>>>> [ RES MEM : 14.120514 GB ] [ VIRT MEM : 20.517960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49597.358507 s ] [ CPU TIME: 3287927.630201 s ] <<<<< ..
* Number of selectors 41928230
* Number of comb teeth 100
* Number of core MOs 5
* pt2_n_tasks_max 638
* PT2 Energy denominator -209.4798478640137
.. >>>>> [ RES MEM : 25.370613 GB ] [ VIRT MEM : 31.771267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49626.474777 s ] [ CPU TIME: 3289129.111523 s ] <<<<< ..
* Number of generators 41928230
.. >>>>> [ RES MEM : 25.370613 GB ] [ VIRT MEM : 31.771267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49626.565881 s ] [ CPU TIME: 3289129.202349 s ] <<<<< ..
* Number of selectors 41928230
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42390812
* Number of fragmented tasks 9313
* Number of threads for PT2 72
* Memory (Gb) 24.89886647500098
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 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 91 92 93 94 95
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 41.614929 GB ] [ VIRT MEM : 48.042015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49766.632467 s ] [ CPU TIME: 3290565.020288 s ] <<<<< ..
3 -209.5425504046 0.243E-02 0.4908713027 0.0082421068 3714.3020
4 -209.5432929903 0.176E-02 0.4995937795 0.0082889855 4467.8231
5 -209.5429330611 0.136E-02 0.4963365023 0.0082504098 5139.3967
6 -209.5435632773 0.141E-02 0.5036613885 0.0083008992 5821.1010
7 -209.5434572470 0.111E-02 0.5029039915 0.0082829440 6377.6180
8 -209.5433938337 0.961E-03 0.5019261192 0.0082863062 7047.9020
9 -209.5431726506 0.926E-03 0.4988398373 0.0082818084 7701.7940
10 -209.5428865379 0.866E-03 0.4954930856 0.0082654135 7918.2226
11 -209.5430428737 0.788E-03 0.4975274884 0.0082779189 7942.1968
12 -209.5431542485 0.727E-03 0.4984650039 0.0082905340 8349.1057
13 -209.5432806290 0.714E-03 0.5004254537 0.0082943715 8552.0198
14 -209.5434260763 0.677E-03 0.5005806025 0.0083288777 9042.0376
15 -209.5438769388 0.682E-03 0.5048860118 0.0083775884 9359.1453
16 -209.5438490677 0.637E-03 0.5045659343 0.0083770029 9446.5613
17 -209.5440730961 0.603E-03 0.5060856194 0.0084103981 9777.8220
19 -209.5439803194 0.542E-03 0.5054404644 0.0083969663 10211.3361
20 -209.5441149238 0.507E-03 0.5072714670 0.0084052674 10707.7959
21 -209.5439986595 0.496E-03 0.5062306172 0.0083910410 11123.7979
23 -209.5436852465 0.499E-03 0.5030427810 0.0083596935 11350.3921
25 -209.5434326566 0.482E-03 0.5004533670 0.0083353802 11422.4180
26 -209.5435033022 0.468E-03 0.5011133528 0.0083427967 11535.6521
27 -209.5435365054 0.451E-03 0.5015558027 0.0083437940 11993.1285
28 -209.5434503361 0.443E-03 0.5004476835 0.0083385914 12380.4701
29 -209.5435726817 0.421E-03 0.5014048306 0.0083543776 12651.6470
30 -209.5436703577 0.418E-03 0.5024930359 0.0083627109 13011.1036
31 -209.5438003392 0.417E-03 0.5040893323 0.0083726587 13122.7623
32 -209.5438392740 0.405E-03 0.5044058432 0.0083778393 13430.6290
33 -209.5439091708 0.399E-03 0.5051178467 0.0083851546 13602.3992
34 -209.5439297708 0.385E-03 0.5053066135 0.0083873810 13922.4643
35 -209.5439242731 0.374E-03 0.5050643919 0.0083891836 14180.3389
36 -209.5439507397 0.364E-03 0.5053003929 0.0083920844 14213.8612
37 -209.5439676238 0.354E-03 0.5052725846 0.0083968148 14310.4840
38 -209.5439791169 0.345E-03 0.5053272594 0.0083986172 14661.1214
39 -209.5439999802 0.334E-03 0.5054577324 0.0084008160 14734.6352
41 -209.5440379559 0.316E-03 0.5057896182 0.0084063074 14948.4213
42 -209.5440175138 0.309E-03 0.5056050933 0.0084035541 15233.0210
43 -209.5439586594 0.307E-03 0.5050739544 0.0083961762 15462.6536
44 -209.5439436106 0.304E-03 0.5047960276 0.0083970871 15774.7791
45 -209.5439037458 0.295E-03 0.5043866190 0.0083933472 16054.7830
46 -209.5439765547 0.298E-03 0.5052015215 0.0084001141 16059.0117
48 -209.5439135129 0.285E-03 0.5046784763 0.0083912995 16366.6251
50 -209.5439361136 0.276E-03 0.5049949903 0.0083925014 16391.3903
51 -209.5438939720 0.267E-03 0.5046576835 0.0083870507 16776.2052
53 -209.5438481837 0.259E-03 0.5043131327 0.0083812737 16930.8431
55 -209.5437734692 0.237E-03 0.5035893262 0.0083735039 16976.0841
56 -209.5437543536 0.234E-03 0.5033560504 0.0083722992 16989.8390
58 -209.5437441037 0.225E-03 0.5031048316 0.0083736798 17179.3733
60 -209.5437070894 0.221E-03 0.5026401640 0.0083709798 17236.0680
61 -209.5437168846 0.217E-03 0.5028746253 0.0083700028 17321.9762
62 -209.5437443353 0.212E-03 0.5030391784 0.0083741430 17461.2050
63 -209.5437269874 0.209E-03 0.5028773288 0.0083720035 17631.1710
65 -209.5437313239 0.203E-03 0.5029880762 0.0083712228 17664.8731
67 -209.5437249850 0.201E-03 0.5030070556 0.0083692182 17712.9632
68 -209.5437367416 0.199E-03 0.5031907640 0.0083694361 17815.7652
69 -209.5437810547 0.201E-03 0.5035715005 0.0083748529 17970.7322
71 -209.5437645795 0.199E-03 0.5033045602 0.0083749428 18093.7304
72 -209.5437401908 0.198E-03 0.5030156627 0.0083732064 18105.5770
73 -209.5437590285 0.196E-03 0.5032017400 0.0083749227 18186.2419
74 -209.5438088558 0.193E-03 0.5036589303 0.0083801327 18379.8081
75 -209.5438210093 0.191E-03 0.5037655308 0.0083819816 18397.4523
76 -209.5438026103 0.189E-03 0.5035402419 0.0083806871 18454.2511
77 -209.5437854620 0.188E-03 0.5033726911 0.0083790723 18640.6589
78 -209.5437959975 0.186E-03 0.5034848353 0.0083801065 18757.9100
80 -209.5436863497 0.188E-03 0.5023475634 0.0083702918 18914.7570
81 -209.5437201788 0.189E-03 0.5027492444 0.0083729623 18961.8300
82 -209.5436994832 0.187E-03 0.5025482463 0.0083706559 19045.4800
83 -209.5437093090 0.185E-03 0.5026466524 0.0083716198 19082.7766
84 -209.5437529052 0.188E-03 0.5030494667 0.0083764687 19225.4684
85 -209.5437374665 0.187E-03 0.5029113277 0.0083746419 19246.9431
86 -209.5438014439 0.193E-03 0.5036426005 0.0083804990 19592.8220
89 -209.5437821591 0.190E-03 0.5035104210 0.0083778311 19628.5229
91 -209.5437651206 0.186E-03 0.5032848806 0.0083767487 19774.3534
92 -209.5437831971 0.185E-03 0.5034751648 0.0083785561 19841.6428
93 -209.5438134533 0.185E-03 0.5037785013 0.0083813760 20035.3910
96 -209.5438118458 0.180E-03 0.5037591788 0.0083810983 20103.7534
97 -209.5437961134 0.179E-03 0.5035953259 0.0083794303 20260.7242
100 -209.5438428646 0.176E-03 0.5040800322 0.0083846082 20341.1446
101 -209.5438353579 0.175E-03 0.5040548972 0.0083832630 20359.1970
103 -209.5437896447 0.170E-03 0.5035730332 0.0083790160 20473.7043
104 -209.5437720424 0.169E-03 0.5033692943 0.0083775438 20627.7280
105 -209.5437737459 0.167E-03 0.5033805426 0.0083778443 20776.8280
107 -209.5437531450 0.166E-03 0.5032516747 0.0083745183 20815.6800
109 -209.5437315773 0.164E-03 0.5030556371 0.0083722580 20883.1212
110 -209.5437132122 0.163E-03 0.5028411106 0.0083709768 20944.6730
111 -209.5437143360 0.162E-03 0.5028552723 0.0083709384 21149.9703
113 -209.5437604158 0.164E-03 0.5033725976 0.0083751024 21188.3264
114 -209.5437613093 0.162E-03 0.5033469878 0.0083756853 21314.8720
115 -209.5437347976 0.163E-03 0.5030786071 0.0083730173 21372.2710
117 -209.5436958187 0.161E-03 0.5026816754 0.0083690145 21401.5172
118 -209.5436927845 0.160E-03 0.5026101684 0.0083692527 21478.8283
120 -209.5436902930 0.158E-03 0.5025779856 0.0083691706 21667.9692
121 -209.5436832776 0.156E-03 0.5025119746 0.0083684909 21689.5251
122 -209.5436796345 0.155E-03 0.5024833641 0.0083679441 21723.0079
123 -209.5436788238 0.154E-03 0.5024596633 0.0083680009 21840.1042
124 -209.5436479546 0.156E-03 0.5021314981 0.0083651883 21974.2391
125 -209.5436443886 0.154E-03 0.5020771794 0.0083650029 22093.4643
126 -209.5436425109 0.153E-03 0.5020626603 0.0083648403 22211.5982
127 -209.5436717795 0.155E-03 0.5024383465 0.0083663987 22277.4290
128 -209.5436578351 0.154E-03 0.5023004277 0.0083649894 22394.2500
131 -209.5436518332 0.151E-03 0.5022998600 0.0083635643 22515.8321
134 -209.5436307863 0.148E-03 0.5021141110 0.0083608694 22605.5710
135 -209.5436463959 0.146E-03 0.5023110510 0.0083619292 22660.1211
136 -209.5436484290 0.145E-03 0.5023710414 0.0083617556 22871.7673
138 -209.5436583763 0.143E-03 0.5024499468 0.0083630561 22954.9803
139 -209.5436686770 0.143E-03 0.5025533569 0.0083640248 22972.5191
140 -209.5436636695 0.142E-03 0.5024889079 0.0083636043 23000.3504
141 -209.5436678598 0.141E-03 0.5025034372 0.0083642931 23101.9194
142 -209.5436521712 0.141E-03 0.5023453280 0.0083626996 23181.3610
143 -209.5436568551 0.140E-03 0.5023730702 0.0083634477 23319.2372
144 -209.5436811112 0.138E-03 0.5025860538 0.0083663986 23438.8920
147 -209.5436799808 0.136E-03 0.5026260693 0.0083656339 23540.2800
148 -209.5436820912 0.135E-03 0.5026340623 0.0083658861 23607.6664
149 -209.5436753531 0.134E-03 0.5025556447 0.0083652559 23654.9421
150 -209.5436598446 0.134E-03 0.5024137766 0.0083634647 23677.1431
151 -209.5436599987 0.133E-03 0.5024442302 0.0083632047 23763.4662
152 -209.5436445399 0.131E-03 0.5023196669 0.0083614340 23887.6562
153 -209.5436472605 0.130E-03 0.5023241535 0.0083620964 23958.0904
154 -209.5436408275 0.130E-03 0.5022583839 0.0083613833 24065.3920
155 -209.5436447742 0.129E-03 0.5023056121 0.0083617211 24188.3954
156 -209.5436572934 0.129E-03 0.5024218855 0.0083630861 24221.6388
157 -209.5436513435 0.128E-03 0.5023585048 0.0083626338 24314.2631
158 -209.5436680612 0.128E-03 0.5025469678 0.0083640433 24321.1984
159 -209.5436801593 0.129E-03 0.5026252345 0.0083657186 24460.3210
160 -209.5436718062 0.129E-03 0.5025232418 0.0083651262 24538.7712
162 -209.5436903291 0.128E-03 0.5027135444 0.0083671196 24670.5066
163 -209.5436873757 0.127E-03 0.5026702519 0.0083669112 24727.3583
164 -209.5436796719 0.127E-03 0.5025810422 0.0083662537 24841.5940
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 32.037231 GB ] [ VIRT MEM : 35.877750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74624.732056 s ] [ CPU TIME: 5020182.864053 s ] <<<<< ..
* Number of generators 41928230
.. >>>>> [ RES MEM : 32.037231 GB ] [ VIRT MEM : 35.877750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74624.820218 s ] [ CPU TIME: 5020182.951053 s ] <<<<< ..
* Number of selectors 41928230
* 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 0.9113936897035957
Summary at N_det = 41942656
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.47984786
# PT2 -0.06384306 0.00012637
# rPT2 -0.06331333 0.00012532
#
# E+PT2 -209.54369093 0.00012637
# E+rPT2 -209.54316119 0.00012532
# ============ =============================
N_det = 41942656
N_states = 1
* State 1
< S^2 > = 5.592125713135434E-003
E = -209.479847864014
Variance = 0.502735245398374
PT norm = 9.147068778264018E-002
PT2 = -6.384306424815525E-002
rPT2 = -6.331332879801900E-002
E+PT2 = -209.543690928262 +/- 1.263730525318195E-004
E+rPT2 = -209.543161192812 +/- 1.253244768305057E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 32.039558 GB ] [ VIRT MEM : 35.881485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74646.518916 s ] [ CPU TIME: 5021330.956106 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 = 161.275575854491
Ven = -810.220909810105
Vee = 230.190313903212
Vecp = 0.000000000000000E+000
T = 209.275172188388
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 32.039837 GB ] [ VIRT MEM : 35.881485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75053.127795 s ] [ CPU TIME: 5050472.975395 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 32.039845 GB ] [ VIRT MEM : 35.881485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75053.157055 s ] [ CPU TIME: 5050475.040067 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 32.039856 GB ] [ VIRT MEM : 35.881485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75053.200197 s ] [ CPU TIME: 5050478.087204 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 32.039867 GB ] [ VIRT MEM : 35.881485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75053.426869 s ] [ CPU TIME: 5050493.726785 s ] <<<<< ..
* Number of unique beta determinants 4667430
* Number of unique alpha determinants 4658374
.. >>>>> [ RES MEM : 46.122581 GB ] [ VIRT MEM : 55.657406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146728.362824 s ] [ CPU TIME: 9874136.372660 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83864880
* Number of threads for diagonalization 72
* Memory(Gb) 125.0103217028081
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4798398222 0.005594 0.871E-03
2 -209.4871696835 0.006940 0.144E-03

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@ -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}.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

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tetrazine/cc-pvdz/run_restart.sh Normal file
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@ -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}.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

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tetrazine/cc-pvdz/tetrazine.localized.nofci.out
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@ -4726,3 +4726,7 @@ Iter Energy S^2 Residual
1 -295.4089279717 0.007407 0.114E-02 1 -295.4089279717 0.007407 0.114E-02
2 -295.4189489131 0.009175 0.181E-03 2 -295.4189489131 0.009175 0.181E-03
3 -295.4193195848 0.009524 0.282E-04 3 -295.4193195848 0.009524 0.282E-04
4 -295.4193795589 0.009678 0.173E-05
5 -295.4193883970 0.009704 0.302E-06
6 -295.4193902687 0.009707 0.850E-07
7 -295.4193907778 0.009711 0.216E-07

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Date: 22/12/2020 15:14:17
===============
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 : tetrazine.restart
Task server running : tcp://172.28.0.235:41279
* mo_num 94
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.038168 s ] [ CPU TIME: 3.078989 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056860 s ] [ CPU TIME: 4.220851 s ] <<<<< ..
* N_int 2
MO map initialized: 9970345
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060485 s ] [ CPU TIME: 4.450334 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.062418 s ] [ CPU TIME: 4.574122 s ] <<<<< ..
AO map initialized : 12753775
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011333 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.069389 s ] [ CPU TIME: 5.014360 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011364 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072752 s ] [ CPU TIME: 5.230786 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011406 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077888 s ] [ CPU TIME: 5.523168 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011448 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082246 s ] [ CPU TIME: 5.772199 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011627 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087107 s ] [ CPU TIME: 6.096715 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011627 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088459 s ] [ CPU TIME: 6.188865 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013103 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.222812 s ] [ CPU TIME: 13.706355 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013233 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.226517 s ] [ CPU TIME: 13.945932 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013256 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.230519 s ] [ CPU TIME: 14.206320 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013260 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.233589 s ] [ CPU TIME: 14.406530 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.260543
C 6.000000 0.000000 0.000000 -1.260543
N 7.000000 1.194211 0.000000 0.661330
N 7.000000 -1.194211 0.000000 0.661330
N 7.000000 1.194211 0.000000 -0.661330
N 7.000000 -1.194211 0.000000 -0.661330
H 1.000000 0.000000 0.000000 2.338174
H 1.000000 0.000000 0.000000 -2.338174
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 73.3387241363525 MB
Number of AO integrals : 6519315
cpu time : 317.625337000000 s
wall time : 4.98778009414673 s ( x 63.6807018362218 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.096947 GB ] [ VIRT MEM : 5.149319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.101768 s ] [ CPU TIME: 324.265538 s ] <<<<< ..
Buffers : 29.37022 MB / core
7.000000 % in 4.01974201202393 s 110.662361145020 MB
Molecular integrals provided:
Size of MO map 110.347591400146 MB
Number of MO integrals: 5753070
cpu time : 315.136737000000 s
wall time : 4.92136311531067 s ( x 64.0344411936583 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.726513 GB ] [ VIRT MEM : 5.851006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.020761 s ] [ CPU TIME: 640.573720 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.726513 GB ] [ VIRT MEM : 5.851006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.032109 s ] [ CPU TIME: 641.376779 s ] <<<<< ..
* Number of determinants 41943020
* Dimension of the psi arrays 41943020
Read psi_coef 41943020 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.350101 GB ] [ VIRT MEM : 6.476990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.132395 s ] [ CPU TIME: 2001.437583 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.350101 GB ] [ VIRT MEM : 6.476990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.132998 s ] [ CPU TIME: 2001.438036 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.850166 GB ] [ VIRT MEM : 8.976997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 462.411492 s ] [ CPU TIME: 7121.007727 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.850239 GB ] [ VIRT MEM : 8.976997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 462.491349 s ] [ CPU TIME: 7124.877570 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.850239 GB ] [ VIRT MEM : 8.976997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 462.492167 s ] [ CPU TIME: 7124.927603 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.099518 GB ] [ VIRT MEM : 10.227001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.233681 s ] [ CPU TIME: 7246.285009 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.113869 GB ] [ VIRT MEM : 10.244614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.236715 s ] [ CPU TIME: 7246.478926 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.113869 GB ] [ VIRT MEM : 10.244614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.237596 s ] [ CPU TIME: 7246.541077 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.113869 GB ] [ VIRT MEM : 10.244614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.239464 s ] [ CPU TIME: 7246.672021 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.113869 GB ] [ VIRT MEM : 10.244614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.249031 s ] [ CPU TIME: 7247.340570 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.113869 GB ] [ VIRT MEM : 10.244614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.261409 s ] [ CPU TIME: 7248.204798 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3274102
* Number of unique alpha determinants 3240437
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.345917 GB ] [ VIRT MEM : 19.986706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.340919 s ] [ CPU TIME: 7898.730027 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.345917 GB ] [ VIRT MEM : 19.986706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.366220 s ] [ CPU TIME: 7900.521916 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.349178 GB ] [ VIRT MEM : 20.052925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.424256 s ] [ CPU TIME: 7904.547761 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.349178 GB ] [ VIRT MEM : 20.052925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.425135 s ] [ CPU TIME: 7904.610280 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 12.349403 GB ] [ VIRT MEM : 20.052925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.446038 s ] [ CPU TIME: 7904.964078 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 12.349403 GB ] [ VIRT MEM : 20.052925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.457314 s ] [ CPU TIME: 7905.740991 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 14.247925 GB ] [ VIRT MEM : 25.214401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17724.196629 s ] [ CPU TIME: 1168546.625446 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.247925 GB ] [ VIRT MEM : 25.214401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17724.242875 s ] [ CPU TIME: 1168546.626469 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 14.247925 GB ] [ VIRT MEM : 25.214401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17724.270809 s ] [ CPU TIME: 1168546.627478 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.247925 GB ] [ VIRT MEM : 25.214401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17724.271107 s ] [ CPU TIME: 1168546.627716 s ] <<<<< ..
* Nuclear repulsion energy 212.8576744830919
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 14.247925 GB ] [ VIRT MEM : 25.214401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17724.337148 s ] [ CPU TIME: 1168546.628921 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.591991 GB ] [ VIRT MEM : 27.560123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17726.903826 s ] [ CPU TIME: 1168587.457455 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 16.591991 GB ] [ VIRT MEM : 27.560123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17726.917688 s ] [ CPU TIME: 1168587.458237 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.591991 GB ] [ VIRT MEM : 27.560123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17726.945418 s ] [ CPU TIME: 1168587.459513 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.842022 GB ] [ VIRT MEM : 28.810127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17727.899580 s ] [ CPU TIME: 1168588.400201 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 18.147415 GB ] [ VIRT MEM : 29.123119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17729.194573 s ] [ CPU TIME: 1168681.345986 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 18.147415 GB ] [ VIRT MEM : 29.123119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17729.253883 s ] [ CPU TIME: 1168685.548182 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 18.147415 GB ] [ VIRT MEM : 29.123119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17729.286271 s ] [ CPU TIME: 1168687.842256 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.147415 GB ] [ VIRT MEM : 29.123119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17729.286609 s ] [ CPU TIME: 1168687.866568 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943020
* Number of threads for diagonalization 72
* Memory(Gb) 65.29730352386832
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.4089284069 0.007407 0.679E-10
2 -295.4089284072 0.007407 0.219E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.776470 GB ] [ VIRT MEM : 77.280315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52092.226587 s ] [ CPU TIME: 3481767.570993 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.839058 GB ] [ VIRT MEM : 28.842308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52094.449132 s ] [ CPU TIME: 3481773.388932 s ] <<<<< ..
* Energy of state 1 -295.4089284072032
* S^2 of state 1 0.7406749568280709E-02
* Saved determinants 41943020
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 16.278049 GB ] [ VIRT MEM : 27.280319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52670.656025 s ] [ CPU TIME: 3488771.192900 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 16.278049 GB ] [ VIRT MEM : 27.280319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52670.698154 s ] [ CPU TIME: 3488771.193707 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 14.160511 GB ] [ VIRT MEM : 20.548553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52691.092791 s ] [ CPU TIME: 3489248.386090 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.160511 GB ] [ VIRT MEM : 20.548553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52691.104088 s ] [ CPU TIME: 3489249.189107 s ] <<<<< ..
* Number of generators 41929758
.. >>>>> [ RES MEM : 14.160511 GB ] [ VIRT MEM : 20.548553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52691.197978 s ] [ CPU TIME: 3489255.932575 s ] <<<<< ..
* Number of selectors 41929758
* Number of comb teeth 100
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -295.4089284072032
.. >>>>> [ RES MEM : 25.412651 GB ] [ VIRT MEM : 31.803814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52720.234606 s ] [ CPU TIME: 3490464.133135 s ] <<<<< ..
* Number of generators 41929758
.. >>>>> [ RES MEM : 25.412651 GB ] [ VIRT MEM : 31.803814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52720.324542 s ] [ CPU TIME: 3490464.222829 s ] <<<<< ..
* Number of selectors 41929758
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 42528956
* Number of fragmented tasks 9686
* Number of threads for PT2 72
* Memory (Gb) 29.51103408880532
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 88
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 43.957890 GB ] [ VIRT MEM : 50.360207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52854.704338 s ] [ CPU TIME: 3491906.275072 s ] <<<<< ..
3 -295.5023525976 0.399E-02 0.7771958519 0.0115900258 4668.6697
4 -295.5010567686 0.303E-02 0.7621948158 0.0114899156 5708.4601
5 -295.5003023339 0.245E-02 0.7579740188 0.0113572942 6523.8333
6 -295.5009437742 0.211E-02 0.7635913927 0.0114275016 7437.8242
7 -295.5007868084 0.174E-02 0.7599490140 0.0114413603 8040.9231
8 -295.5015426916 0.170E-02 0.7697757966 0.0114991114 8853.2736
9 -295.5016661117 0.149E-02 0.7700604506 0.0115257831 9706.8272
10 -295.5017863210 0.126E-02 0.7711978503 0.0115396913 10069.2927
12 -295.5019881624 0.102E-02 0.7732153333 0.0115586723 10528.3933
13 -295.5018263884 0.942E-03 0.7721495700 0.0115362104 10725.8079
14 -295.5017892298 0.872E-03 0.7718779855 0.0115293753 11352.3322
15 -295.5016703166 0.819E-03 0.7702400841 0.0115234019 11823.3671
16 -295.5016434023 0.729E-03 0.7696061147 0.0115258493 12060.8710
17 -295.5018562788 0.717E-03 0.7716502964 0.0115488702 12153.1614
18 -295.5021058718 0.721E-03 0.7747573235 0.0115676228 12394.3883
19 -295.5020846529 0.669E-03 0.7749883434 0.0115570748 13049.5166
20 -295.5021071727 0.635E-03 0.7751624169 0.0115610685 13707.8694
21 -295.5021287065 0.604E-03 0.7755642320 0.0115611758 14182.5772
24 -295.5026166444 0.572E-03 0.7808656347 0.0116087901 14441.0922
25 -295.5025030767 0.560E-03 0.7792060648 0.0116036561 14565.8034
26 -295.5023912421 0.550E-03 0.7780073092 0.0115949386 14739.7238
27 -295.5025082990 0.524E-03 0.7791938653 0.0116048928 15263.1590
28 -295.5025369915 0.506E-03 0.7793375407 0.0116093914 15779.9362
29 -295.5024858011 0.491E-03 0.7788516940 0.0116041218 16168.6229
30 -295.5025349781 0.477E-03 0.7788877640 0.0116145621 16677.3765
31 -295.5025050019 0.450E-03 0.7782681295 0.0116165221 16746.0285
32 -295.5025882133 0.444E-03 0.7795157553 0.0116195615 17083.8828
33 -295.5026152197 0.431E-03 0.7795271642 0.0116254005 17235.3830
34 -295.5027296648 0.412E-03 0.7810101725 0.0116336427 17728.5030
35 -295.5025997179 0.421E-03 0.7796558476 0.0116209895 17916.6654
36 -295.5026026323 0.420E-03 0.7795460181 0.0116225180 18101.3055
37 -295.5025621613 0.411E-03 0.7792358557 0.0116169245 18243.4733
38 -295.5027470043 0.414E-03 0.7810328861 0.0116360623 18526.7672
40 -295.5025930505 0.417E-03 0.7794890625 0.0116191558 18691.1985
41 -295.5025905094 0.407E-03 0.7795353226 0.0116172928 18914.6502
42 -295.5027583337 0.432E-03 0.7814984809 0.0116315171 19291.6204
43 -295.5027267118 0.423E-03 0.7813594018 0.0116258996 19646.0133
44 -295.5027500274 0.413E-03 0.7814457374 0.0116293981 20043.6799
46 -295.5028824225 0.385E-03 0.7827554375 0.0116431405 20126.9453
47 -295.5028840779 0.376E-03 0.7828862992 0.0116426849 20250.6624
48 -295.5029215568 0.377E-03 0.7831155467 0.0116479459 20605.5593
49 -295.5029469589 0.370E-03 0.7835801490 0.0116484813 20784.0426
50 -295.5030014356 0.347E-03 0.7841936293 0.0116517925 20819.4523
51 -295.5029289586 0.348E-03 0.7834164891 0.0116451032 21019.5324
52 -295.5029405753 0.342E-03 0.7837080813 0.0116440569 21596.6343
58 -295.5029134568 0.311E-03 0.7834636507 0.0116408596 21726.9814
59 -295.5029535023 0.308E-03 0.7839853278 0.0116436894 21753.2241
60 -295.5029691146 0.303E-03 0.7842677381 0.0116424753 21857.7376
61 -295.5029446161 0.299E-03 0.7841299144 0.0116383585 22034.9966
62 -295.5029503135 0.282E-03 0.7842956789 0.0116374615 22066.0654
63 -295.5029652040 0.278E-03 0.7843485636 0.0116397922 22279.4527
65 -295.5028006864 0.293E-03 0.7826936999 0.0116229660 22308.1867
67 -295.5028033632 0.291E-03 0.7826970855 0.0116231579 22395.6957
68 -295.5027642908 0.289E-03 0.7822874287 0.0116189654 22516.2833
69 -295.5027511887 0.288E-03 0.7823412969 0.0116151629 22689.1460
71 -295.5027601150 0.280E-03 0.7824711614 0.0116161491 22856.0043
72 -295.5027339342 0.278E-03 0.7822620570 0.0116125377 22873.9567
73 -295.5027284813 0.274E-03 0.7822421672 0.0116111897 22932.0145
74 -295.5026984808 0.264E-03 0.7820496169 0.0116072020 23123.6248
75 -295.5026973146 0.261E-03 0.7820161801 0.0116071481 23170.6702
76 -295.5026591257 0.260E-03 0.7815025101 0.0116047903 23266.4099
77 -295.5026063024 0.262E-03 0.7808893013 0.0116005350 23460.4517
78 -295.5026100103 0.259E-03 0.7809968716 0.0115998316 23610.4963
79 -295.5025640355 0.260E-03 0.7803936596 0.0115969363 23615.0974
80 -295.5025390956 0.258E-03 0.7801923176 0.0115938048 23796.5673
81 -295.5025186404 0.255E-03 0.7799944038 0.0115915536 23879.9954
82 -295.5025244064 0.252E-03 0.7800610076 0.0115916446 23997.5524
84 -295.5025695628 0.242E-03 0.7804583836 0.0115962526 24160.0591
85 -295.5026682089 0.259E-03 0.7814509004 0.0116059212 24248.2854
86 -295.5026908283 0.257E-03 0.7816929250 0.0116078490 24351.1270
87 -295.5027122116 0.255E-03 0.7819618640 0.0116095554 24634.3635
89 -295.5027754489 0.250E-03 0.7827714282 0.0116148500 24644.7658
91 -295.5027903331 0.245E-03 0.7829145393 0.0116164543 24856.4406
92 -295.5027502338 0.245E-03 0.7824198537 0.0116136641 24970.1183
93 -295.5027416632 0.237E-03 0.7824334531 0.0116117385 25072.4426
95 -295.5027677255 0.233E-03 0.7827904389 0.0116130896 25153.6073
96 -295.5027809169 0.231E-03 0.7828869686 0.0116148464 25245.0059
97 -295.5027194871 0.236E-03 0.7822268843 0.0116092119 25398.2539
98 -295.5027139135 0.234E-03 0.7821752375 0.0116084784 25415.2515
100 -295.5027198843 0.230E-03 0.7822189568 0.0116092652 25675.7650
103 -295.5027415465 0.223E-03 0.7824990996 0.0116108214 25740.7227
104 -295.5027281987 0.221E-03 0.7822867947 0.0116103150 25929.4633
105 -295.5027270112 0.219E-03 0.7822515757 0.0116103350 26062.8295
107 -295.5027395771 0.219E-03 0.7823651330 0.0116117383 26129.8375
108 -295.5027746525 0.217E-03 0.7827450749 0.0116144728 26136.8785
109 -295.5027729874 0.215E-03 0.7826690232 0.0116152958 26184.4195
110 -295.5027708508 0.213E-03 0.7826991646 0.0116147153 26294.9324
111 -295.5027842596 0.211E-03 0.7828194082 0.0116162073 26397.8739
112 -295.5027737104 0.210E-03 0.7826915059 0.0116152654 26455.8002
113 -295.5028174830 0.212E-03 0.7831902112 0.0116191025 26549.7155
114 -295.5028347366 0.211E-03 0.7833545110 0.0116208313 26682.1764
115 -295.5028335139 0.211E-03 0.7832738842 0.0116215503 26831.3154
117 -295.5028181434 0.208E-03 0.7831790297 0.0116195684 26866.5743
119 -295.5028188321 0.205E-03 0.7831816162 0.0116197187 26873.2684
120 -295.5028154009 0.204E-03 0.7830993589 0.0116199023 27068.7163
121 -295.5028175133 0.202E-03 0.7830670504 0.0116208780 27089.0412
122 -295.5028633895 0.205E-03 0.7836573560 0.0116240950 27158.0663
123 -295.5028814542 0.205E-03 0.7838279605 0.0116259965 27292.3262
124 -295.5028743357 0.201E-03 0.7836331690 0.0116271328 27475.9765
125 -295.5028623789 0.200E-03 0.7835070129 0.0116258675 27638.7223
126 -295.5028368492 0.200E-03 0.7832267788 0.0116236805 27842.5583
128 -295.5028304036 0.197E-03 0.7830170089 0.0116248135 28012.5364
131 -295.5028783543 0.196E-03 0.7835526831 0.0116291283 28096.0493
132 -295.5028648180 0.194E-03 0.7834546162 0.0116270807 28124.3933
134 -295.5028484734 0.191E-03 0.7832201563 0.0116262033 28242.2064
135 -295.5028544453 0.190E-03 0.7833599141 0.0116260222 28306.6745
136 -295.5028282215 0.190E-03 0.7830958737 0.0116232583 28451.1246
137 -295.5028111613 0.190E-03 0.7829680693 0.0116210461 28557.3313
138 -295.5028357455 0.190E-03 0.7832466772 0.0116231938 28739.3214
139 -295.5028167362 0.189E-03 0.7830115494 0.0116216811 28761.6828
141 -295.5028593037 0.193E-03 0.7833937153 0.0116266628 28853.1455
142 -295.5028688561 0.192E-03 0.7835215170 0.0116273248 28984.6976
143 -295.5028578424 0.191E-03 0.7834459738 0.0116259180 29045.5304
144 -295.5028555124 0.189E-03 0.7834453190 0.0116254847 29128.4783
145 -295.5028652439 0.188E-03 0.7835904269 0.0116260582 29188.2374
146 -295.5028373576 0.189E-03 0.7832618645 0.0116238458 29211.8293
147 -295.5028211693 0.188E-03 0.7830419054 0.0116230138 29365.8189
148 -295.5028693445 0.190E-03 0.7835481875 0.0116274662 29438.2004
149 -295.5028659614 0.188E-03 0.7834777376 0.0116276312 29556.2095
150 -295.5028881607 0.188E-03 0.7837602545 0.0116292870 29563.8036
151 -295.5028894587 0.187E-03 0.7837584308 0.0116294915 29664.9763
152 -295.5029171001 0.188E-03 0.7841227701 0.0116313742 29779.3432
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.464695 GB ] [ VIRT MEM : 33.165176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82650.280159 s ] [ CPU TIME: 5554057.480791 s ] <<<<< ..
* Number of generators 41929758
.. >>>>> [ RES MEM : 29.464695 GB ] [ VIRT MEM : 33.165176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82650.369994 s ] [ CPU TIME: 5554057.569696 s ] <<<<< ..
* Number of selectors 41929758
* 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 0.8951486976391153
Summary at N_det = 41943020
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.40892841
# PT2 -0.09398869 0.00018795
# rPT2 -0.09290804 0.00018579
#
# E+PT2 -295.50291710 0.00018795
# E+rPT2 -295.50183645 0.00018579
# ============ =============================
N_det = 41943020
N_states = 1
* State 1
< S^2 > = 7.406749568280709E-003
E = -295.408928407203
Variance = 0.784122770133214
PT norm = 0.107848848967535
PT2 = -9.398869289296127E-002
rPT2 = -9.290804465716876E-002
E+PT2 = -295.502917100096 +/- 1.879508732817618E-004
E+rPT2 = -295.501836451860 +/- 1.857898816414279E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 29.429729 GB ] [ VIRT MEM : 33.133751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82672.642018 s ] [ CPU TIME: 5555215.803601 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 = 212.857674483092
Ven = -1115.60424111312
Vee = 312.314005728174
Vecp = 0.000000000000000E+000
T = 295.023632494652
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.430099 GB ] [ VIRT MEM : 33.133751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83128.872605 s ] [ CPU TIME: 5587931.803162 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.430103 GB ] [ VIRT MEM : 33.133751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83128.908290 s ] [ CPU TIME: 5587934.322728 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.430115 GB ] [ VIRT MEM : 33.133751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83128.950960 s ] [ CPU TIME: 5587937.336226 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 29.430126 GB ] [ VIRT MEM : 33.133751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83129.074760 s ] [ CPU TIME: 5587946.013610 s ] <<<<< ..
* Number of unique beta determinants 5014081
* Number of unique alpha determinants 5024903
.. >>>>> [ RES MEM : 46.850376 GB ] [ VIRT MEM : 56.875130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154974.857292 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83885226
* Number of threads for diagonalization 72
* Memory(Gb) 126.0933353602886
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========

17
thiophene/cc-pvdz/run_restart.sh Normal file
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@ -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}.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

7153
thiophene/cc-pvdz/slurm-511893.out
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4
thiophene/cc-pvdz/thiophene.localized.nofci.out
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@ -4681,3 +4681,7 @@ Iter Energy S^2 Residual
1 -551.9388891350 0.006194 0.962E-03 1 -551.9388891350 0.006194 0.962E-03
2 -551.9453797467 0.007225 0.131E-03 2 -551.9453797467 0.007225 0.131E-03
3 -551.9456703111 0.007572 0.182E-04 3 -551.9456703111 0.007572 0.182E-04
4 -551.9457038901 0.007669 0.184E-05
5 -551.9457088846 0.007677 0.210E-06
6 -551.9457098260 0.007677 0.443E-07
7 -551.9457100388 0.007677 0.100E-07

17
triazine/cc-pvdz/run_restart.sh Normal file
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@ -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}.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

6374
triazine/cc-pvdz/slurm-511899.out
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4
triazine/cc-pvdz/triazine.localized.nofci.out
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@ -4676,3 +4676,7 @@ Iter Energy S^2 Residual
1 -279.4790361656 0.006289 0.103E-02 1 -279.4790361656 0.006289 0.103E-02
2 -279.4881751479 0.008062 0.165E-03 2 -279.4881751479 0.008062 0.165E-03
3 -279.4885084920 0.008374 0.271E-04 3 -279.4885084920 0.008374 0.271E-04
4 -279.4885640173 0.008510 0.159E-05
5 -279.4885725208 0.008534 0.292E-06
6 -279.4885745239 0.008540 0.885E-07
7 -279.4885751023 0.008544 0.231E-07