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update benzene loc

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2487 2020-11-14 10:54:19 +01:00
parent 3feab58cab
commit f932c685ca
6 changed files with 14175 additions and 161 deletions
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14
benzene/cc-pvdz/benzene.ang Normal file
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12
C 0.00000000 1.39250319 0.00000000
C -1.20594314 0.69625160 0.00000000
C -1.20594314 -0.69625160 0.00000000
C 0.00000000 -1.39250319 0.00000000
C 1.20594314 -0.69625160 0.00000000
C 1.20594314 0.69625160 0.00000000
H -2.14171677 1.23652075 0.00000000
H -2.14171677 -1.23652075 0.00000000
H -0.00000000 -2.47304151 0.00000000
H 2.14171677 -1.23652075 0.00000000
H 2.14171677 1.23652075 0.00000000
H 0.00000000 2.47304151 0.00000000

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benzene/cc-pvdz/benzene.localized.nofci.out Normal file
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Date: 14/11/2020 10:53:36
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : benzene.localized
Task server running : tcp://172.28.0.158:41279
* mo_num 114
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.028758 s ] [ CPU TIME: 1.567772 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030859 s ] [ CPU TIME: 1.673227 s ] <<<<< ..
* N_int 2
MO map initialized: 21487290
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045139 s ] [ CPU TIME: 2.388152 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055715 s ] [ CPU TIME: 2.918328 s ] <<<<< ..
AO map initialized : 26357430
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019909 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088651 s ] [ CPU TIME: 4.728153 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019947 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.092202 s ] [ CPU TIME: 4.949134 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019981 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.111615 s ] [ CPU TIME: 6.178784 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.020035 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.116027 s ] [ CPU TIME: 6.430402 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020218 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.120318 s ] [ CPU TIME: 6.707283 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020218 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.121569 s ] [ CPU TIME: 6.790053 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021687 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.255005 s ] [ CPU TIME: 14.632721 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021828 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.258738 s ] [ CPU TIME: 14.870516 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021854 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.264217 s ] [ CPU TIME: 15.219553 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021866 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.280467 s ] [ CPU TIME: 16.256334 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.392503 0.000000
C 6.000000 -1.205943 0.696252 0.000000
C 6.000000 -1.205943 -0.696252 0.000000
C 6.000000 0.000000 -1.392503 0.000000
C 6.000000 1.205943 -0.696252 0.000000
C 6.000000 1.205943 0.696252 0.000000
H 1.000000 -2.141717 1.236521 0.000000
H 1.000000 -2.141717 -1.236521 0.000000
H 1.000000 0.000000 -2.473042 0.000000
H 1.000000 2.141717 -1.236521 0.000000
H 1.000000 2.141717 1.236521 0.000000
H 1.000000 0.000000 2.473042 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 160.661808013916 MB
Number of AO integrals : 13722502
cpu time : 524.646398000000 s
wall time : 8.46710491180420 s ( x 61.9629027235245 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.176579 GB ] [ VIRT MEM : 5.305435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.638096 s ] [ CPU TIME: 531.867366 s ] <<<<< ..
Buffers : 51.06487 MB / core
5.833333 % in 6.27956414222717 s 291.939537048340 MB
Molecular integrals provided:
Size of MO map 285.647098541260 MB
Number of MO integrals: 14842932
cpu time : 498.935280000000 s
wall time : 8.96875905990601 s ( x 55.6303582990029 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.115196 GB ] [ VIRT MEM : 6.310402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.560307 s ] [ CPU TIME: 1030.553030 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.115196 GB ] [ VIRT MEM : 6.310402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.575034 s ] [ CPU TIME: 1031.567280 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 83729073
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.739067 GB ] [ VIRT MEM : 6.934429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.051362 s ] [ CPU TIME: 1044.183158 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.739067 GB ] [ VIRT MEM : 6.934429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.051978 s ] [ CPU TIME: 1044.183616 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 4.234360 GB ] [ VIRT MEM : 9.430038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.790568 s ] [ CPU TIME: 1046.906528 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.234505 GB ] [ VIRT MEM : 9.430038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.905832 s ] [ CPU TIME: 1052.000671 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 4.234505 GB ] [ VIRT MEM : 9.430038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.906635 s ] [ CPU TIME: 1052.057309 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.234982 GB ] [ VIRT MEM : 11.925648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.908045 s ] [ CPU TIME: 1052.146503 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 4.250938 GB ] [ VIRT MEM : 11.943260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.911539 s ] [ CPU TIME: 1052.373982 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.250938 GB ] [ VIRT MEM : 11.943260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.912329 s ] [ CPU TIME: 1052.428878 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 4.250938 GB ] [ VIRT MEM : 11.943260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.914057 s ] [ CPU TIME: 1052.548406 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 4.250938 GB ] [ VIRT MEM : 11.943260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.914848 s ] [ CPU TIME: 1052.602933 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 5.584629 GB ] [ VIRT MEM : 13.840729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.782281 s ] [ CPU TIME: 1101.859626 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 5.584881 GB ] [ VIRT MEM : 13.840729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.823386 s ] [ CPU TIME: 1102.030804 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 5.587246 GB ] [ VIRT MEM : 13.906948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.866996 s ] [ CPU TIME: 1104.799781 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 5.587246 GB ] [ VIRT MEM : 13.906948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.868385 s ] [ CPU TIME: 1104.891883 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 5.587620 GB ] [ VIRT MEM : 13.906948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.901174 s ] [ CPU TIME: 1107.061322 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 5.587620 GB ] [ VIRT MEM : 13.906948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.925379 s ] [ CPU TIME: 1108.741311 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 5.587784 GB ] [ VIRT MEM : 13.906948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.960603 s ] [ CPU TIME: 1111.200436 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.587784 GB ] [ VIRT MEM : 13.906948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.961454 s ] [ CPU TIME: 1111.259730 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.587784 GB ] [ VIRT MEM : 13.906948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.974284 s ] [ CPU TIME: 1112.168067 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 5.587784 GB ] [ VIRT MEM : 13.906948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.983329 s ] [ CPU TIME: 1112.808478 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.587784 GB ] [ VIRT MEM : 13.906948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.983687 s ] [ CPU TIME: 1112.834235 s ] <<<<< ..
* Nuclear repulsion energy 203.8798185608473
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 5.587784 GB ] [ VIRT MEM : 13.906948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.985163 s ] [ CPU TIME: 1112.938177 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 10.266502 GB ] [ VIRT MEM : 18.586655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.677254 s ] [ CPU TIME: 1131.382324 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 10.266502 GB ] [ VIRT MEM : 18.586655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.677900 s ] [ CPU TIME: 1131.382807 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 10.266502 GB ] [ VIRT MEM : 18.586655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.731433 s ] [ CPU TIME: 1131.383604 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 10.266743 GB ] [ VIRT MEM : 18.586655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.756360 s ] [ CPU TIME: 1131.420116 s ] <<<<< ..
* Energy of state 1 -230.7208365137104
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 10.266830 GB ] [ VIRT MEM : 23.579113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.964183 s ] [ CPU TIME: 1149.888092 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 10.266830 GB ] [ VIRT MEM : 23.579113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.965073 s ] [ CPU TIME: 1149.951253 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 10.266830 GB ] [ VIRT MEM : 26.698750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.966606 s ] [ CPU TIME: 1150.059593 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.266830 GB ] [ VIRT MEM : 26.698750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.967035 s ] [ CPU TIME: 1150.089974 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 10.266830 GB ] [ VIRT MEM : 26.698750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.967414 s ] [ CPU TIME: 1150.117009 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7208365137104
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 108
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 10.268024 GB ] [ VIRT MEM : 33.562145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.214192 s ] [ CPU TIME: 1168.424994 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 10.267563 GB ] [ VIRT MEM : 33.562145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.148101 s ] [ CPU TIME: 1181.770961 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.267563 GB ] [ VIRT MEM : 33.562145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.246738 s ] [ CPU TIME: 1212.125192 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.267593 GB ] [ VIRT MEM : 33.562153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.477037 s ] [ CPU TIME: 1221.411130 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2460240610910682E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.72083651
# PT2 -0.69119436 0.00000000
# rPT2 -0.57390220 0.00000000
#
# E+PT2 -231.41203088 0.00000000
# E+rPT2 -231.29473871 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -230.720836513710
Variance = 2.43712698275882
PT norm = 0.452080269734104
PT2 = -0.691194363438119
rPT2 = -0.573902200103232
E+PT2 = -231.412030877149 +/- 0.000000000000000E+000
E+rPT2 = -231.294738713814 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 10.267593 GB ] [ VIRT MEM : 33.562153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.478793 s ] [ CPU TIME: 1221.537233 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 203.879818560847
Ven = -945.029282929012
Vee = 279.742436026415
Vecp = 0.000000000000000E+000
T = 230.686191828039
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 10.268970 GB ] [ VIRT MEM : 33.562153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.559873 s ] [ CPU TIME: 1227.266456 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 10.268970 GB ] [ VIRT MEM : 33.562153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.592014 s ] [ CPU TIME: 1229.504849 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 10.268970 GB ] [ VIRT MEM : 33.562153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.608470 s ] [ CPU TIME: 1230.655058 s ] <<<<< ..

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#!/bin/bash
# localize.sh xyz basis ezfio charge multiplicity
XYZ=$1
BASIS=$2
EZFIO=${3%/}
CHARGE=${4:-0}
MULT=${5:-1}
./localize \
-b $BASIS \
-x $XYZ \
-i $EZFIO \
-c $CHARGE \
-m $MULT \
-o ${EZFIO}.mo \
-s "sp"
cp -r ${EZFIO} ${EZFIO}.localized
source ~/tmpdir/qp2/quantum_package.rc
qp set_file ${EZFIO}.localized
cat ${EZFIO}.mo | qp set mo_basis mo_coef

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benzene/cc-pvdz/run_loc.sh Executable file
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#!/bin/bash -x
#SBATCH -N 1 # 1 noeud
#SBATCH -n 1 # 1 processus
#SBATCH -c 36 # 36 coeurs
INPUT=$1
source ~/tmpdir/qp2/quantum_package.rc
set -e
./localize.sh ${INPUT}.ang ${QP_ROOT}/data/basis/cc-pvdz ${INPUT}
qp set_file ${INPUT}.localized
qp set determinants n_states 1
qp set determinants read_wf False
qp set determinants s2_eig False
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.localized.nofci.out

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+ INPUT=benzene
+ source /users/p18005/loos/tmpdir/qp2/quantum_package.rc
++ QP_ROOT=/NOT/FOUND
++ case "$(ps -p $$ -ocomm=)" in
+++ ps -p 20614 -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/benzene/cc-pvdz
++ 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 20614 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
++ for SCRIPT in '*.rc'
++ source configure.rc
+++ source /tmpdir/loos/qp2/etc/autocomplete.rc
+++++ ps -p 20614 -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 20614 -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 20614 -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 20614 -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 20614 -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 20614 -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 20614 -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/benzene/cc-pvdz
++ [[ -z /tmpdir/loos/qp2 ]]
+ set -e
+ ./localize.sh benzene.ang /tmpdir/loos/qp2/data/basis/cc-pvdz benzene
Fatal error: exception Sys_error("benzene.ang: No such file or directory")
cat: benzene.mo: No such file or directory
Syntax Error