mirror of https://gitlab.com/QEF/q-e.git
701 lines
15 KiB
Plaintext
701 lines
15 KiB
Plaintext
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Program SIMPLE_BSE v.6.3 starts on 14Dec2018 at 22:28:20
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI & OpenMP), running on 64 processor cores
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Number of MPI processes: 4
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Threads/MPI process: 16
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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MPI PARALLEL VERSION
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Number of procs: 4
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SIMPLE_BSE: Version 1.00
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NUMBER OF K POINTS : 8
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NUMBER OF VALENCE STATES : 16
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NUMBER OF CONDUCTION STATES : 24
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NUMBER OF GLOBAL STATES : 70
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NUMBER OF PRODUCTS : 121
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NUMBER OF GLOBAL STATES : 70
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building derived objects mix
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building derived objects proj
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epe:opening file
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epe:opening file
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epe:opening file
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setup exc
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Dir 1 constructing starting vector
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reading epe
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epe:opening file
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file opened
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70
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70
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70
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70
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epe:read all
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EPE MATRIX DIMENSION 70
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epe:read all
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epe:read all
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epe:read all
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E_{jc}^k
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E_{jc}^k <e_i|p_a|e_j>
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E_{iv}^k
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E_{iv}^k^* E_{jc}^k <e_i|p_a|e_j>
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eemat done
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Normalizzazione 221.337478364732
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Dir 1 matrix construction
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Step 1
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1 1
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Step 2
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1 2
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Step 3
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1 3
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Step 4
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1 4
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Step 5
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Step 6
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Step 7
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Step 8
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Step 9
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Step 10
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Step 11
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Step 61
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Step 62
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Step 88
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Step 89
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Step 90
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Step 97
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Step 98
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Step 99
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1 99
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Step 100
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writing matrix 1
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Dir 2 constructing starting vector
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reading epe
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epe:opening file
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epe:opening file
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epe:opening file
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epe:opening file
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file opened
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70
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70
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70
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epe:read all
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EPE MATRIX DIMENSION 70
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E_{jc}^k
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epe:read all
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epe:read all
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epe:read all
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E_{jc}^k <e_i|p_a|e_j>
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E_{iv}^k
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E_{iv}^k^* E_{jc}^k <e_i|p_a|e_j>
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eemat done
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Normalizzazione 404.361740916079
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Dir 2 matrix construction
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Step 1
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2 1
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Step 2
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2 2
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Step 3
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2 3
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Step 4
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2 4
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Step 5
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2 5
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Step 6
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2 6
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Step 7
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2 7
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Step 8
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2 8
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Step 9
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2 9
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Step 10
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2 10
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Step 11
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2 11
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Step 12
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2 12
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Step 13
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Step 14
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Step 19
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Step 20
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Step 22
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Step 23
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Step 24
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Step 25
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Step 28
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Step 49
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Step 50
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Step 51
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Step 57
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Step 61
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Step 62
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Step 63
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2 63
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Step 64
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Step 65
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Step 66
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Step 67
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Step 80
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Step 81
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Step 82
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Step 83
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Step 84
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Step 85
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Step 86
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Step 87
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Step 88
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2 88
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Step 89
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2 89
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Step 90
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2 90
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Step 91
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2 91
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Step 92
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Step 93
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Step 94
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Step 99
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Step 100
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writing matrix 2
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Dir 3 constructing starting vector
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reading epe
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epe:opening file
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epe:opening file
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epe:opening file
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epe:opening file
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file opened
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70
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70
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epe:read all
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EPE MATRIX DIMENSION 70
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E_{jc}^k
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epe:read all
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epe:read all
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epe:read all
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E_{jc}^k <e_i|p_a|e_j>
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E_{iv}^k
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E_{iv}^k^* E_{jc}^k <e_i|p_a|e_j>
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eemat done
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Normalizzazione 404.136132563580
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Dir 3 matrix construction
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Step 1
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3 1
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Step 2
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3 2
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Step 3
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3 3
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Step 4
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3 4
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Step 5
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Step 6
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Step 7
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Step 8
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Step 9
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Step 10
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3 10
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Step 11
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3 11
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Step 12
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3 12
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Step 13
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Step 14
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Step 15
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Step 16
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Step 17
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Step 19
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Step 20
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Step 21
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3 21
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Step 22
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Step 23
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3 23
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Step 24
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3 24
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Step 25
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3 25
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Step 26
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3 26
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Step 27
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3 27
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Step 28
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3 28
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Step 29
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3 29
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Step 30
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3 30
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Step 31
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3 31
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Step 32
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3 32
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Step 33
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3 33
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Step 34
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Step 35
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Step 37
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3 37
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Step 38
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Step 39
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3 39
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Step 40
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Step 41
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3 41
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Step 42
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Step 43
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Step 46
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Step 47
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3 47
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Step 48
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3 48
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Step 49
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3 49
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Step 50
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3 50
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Step 51
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3 51
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Step 52
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3 52
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Step 53
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3 53
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Step 54
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3 54
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Step 55
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3 55
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Step 56
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Step 57
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3 57
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Step 58
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3 58
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Step 59
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3 59
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Step 60
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3 60
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Step 61
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3 61
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Step 62
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3 62
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Step 63
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3 63
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Step 64
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3 64
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Step 65
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3 65
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Step 66
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3 66
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Step 67
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3 67
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Step 68
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3 68
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Step 69
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3 69
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Step 70
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3 70
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Step 71
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3 71
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Step 72
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3 72
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Step 73
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Step 74
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Step 75
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3 75
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Step 76
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3 76
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Step 77
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3 77
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Step 78
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3 78
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Step 79
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3 79
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Step 80
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3 80
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Step 81
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3 81
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Step 82
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3 82
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Step 83
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3 83
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Step 84
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3 84
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Step 85
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3 85
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Step 86
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3 86
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Step 87
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3 87
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Step 88
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3 88
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Step 89
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3 89
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Step 90
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3 90
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Step 91
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3 91
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Step 92
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3 92
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Step 93
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3 93
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Step 94
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3 94
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Step 95
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3 95
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Step 96
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3 96
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Step 97
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Step 98
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Step 99
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Step 100
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writing matrix 3
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elapsed time 10.29270
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Stopping MPI environment
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