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

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This commit is contained in:
Mickaël Véril 2021-01-18 10:31:46 +01:00
commit 769005867b
19 changed files with 135492 additions and 1113 deletions
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1
Data/benzene_cc-pvdz.dat
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@ -23,3 +23,4 @@
10485760 -231.42990725 -231.51483805 0.00016966 -231.51387945 0.00016774
20971520 -231.43276347 -231.51607864 0.00016286 -231.51515766 0.00016106
41942967 -231.43743865 -231.51831466 0.00015944 -231.51744905 0.00015773
83885883 -231.44705826 -231.52060177 0.00006546 -231.51987968 0.00006482

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Data/furan_6-31g.dat Normal file
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5 -228.52223595 -229.13843712 0.00000000 -228.98282187 0.00000000
5 -228.58831859 -229.08800440 0.00000000 -228.99495533 0.00000000
10 -228.64029574 -229.06906723 0.00000000 -229.00039406 0.00000000
20 -228.68636336 -229.04703588 0.00000000 -228.99879239 0.00000000
40 -228.71405212 -229.03470994 0.00000000 -228.99633109 0.00000000
80 -228.74445427 -229.02506552 0.00000000 -228.99670469 0.00000000
160 -228.77928082 -229.01832235 0.00000000 -228.99834091 0.00000000
320 -228.81738814 -229.01487364 0.00000000 -229.00172494 0.00000000
640 -228.85175912 -229.01462161 0.00000000 -229.00613825 0.00000000
1280 -228.88386849 -229.01629019 0.00010423 -229.01096108 0.00010004
2560 -228.91070633 -229.01884761 0.00002918 -229.01555143 0.00002829
5120 -228.93380546 -229.02161565 0.00006559 -229.01957579 0.00006407
10240 -228.95325714 -229.02477087 0.00009604 -229.02349696 0.00009432
20480 -228.96951576 -229.02777594 0.00008857 -229.02698302 0.00008736
40960 -228.98188397 -229.03048560 0.00008181 -229.02996555 0.00008094
81920 -228.99101306 -229.03206529 0.00006488 -229.03171065 0.00006432
163840 -228.99723610 -229.03340357 0.00005822 -229.03313758 0.00005779
327680 -229.00110813 -229.03414424 0.00005273 -229.03392669 0.00005239
655360 -229.00316126 -229.03455317 0.00004724 -229.03435845 0.00004694
1310720 -229.00411576 -229.03461462 0.00004173 -229.03443125 0.00004148
2621440 -229.00462021 -229.03476385 0.00004433 -229.03458499 0.00004407
5242099 -229.00495984 -229.03485749 0.00005029 -229.03468161 0.00005000
10462547 -229.00529063 -229.03490311 0.00005090 -229.03473063 0.00005061
20788608 -229.00574022 -229.03498210 0.00005220 -229.03481390 0.00005190
41149068 -229.00642088 -229.03508764 0.00005650 -229.03492602 0.00005618

1
Data/furan_cc-pvdz.dat
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10485760 -229.29946886 -229.36720518 0.00013314 -229.36662801 0.00013201
20971320 -229.30172218 -229.36780936 0.00013202 -229.36725985 0.00013092
41919613 -229.30539838 -229.36943114 0.00012907 -229.36891636 0.00012803
83664815 -229.31361512 -229.37250912 0.00010900 -229.37207477 0.00010820

6233
Ec.nb
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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 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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furan/6-31g/furan.ang Normal file
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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

5
furan/6-31g/furan.fc.out Normal file
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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

4198
furan/6-31g/furan.fci.out Normal file
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4998
furan/6-31g/furan.localized.nofci.out Normal file
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164
furan/6-31g/furan.natorb.out Normal file
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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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furan/6-31g/furan.nofci.out Normal file
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furan/6-31g/furan.scf.out Normal file
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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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File diff suppressed because it is too large Load Diff

1143
furan/cc-pvdz/furan.restart.slaves.out
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File diff suppressed because it is too large Load Diff

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
1 -229.3277053511 0.008545 0.539E-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
cp -r ${INPUT}.localized ${INPUT}.restart
#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 srun fci > ${INPUT}.restart.nofci.out
qp set determinants n_det_max 2e8
qp srun fci > ${INPUT}.restart3.nofci.out