mirror of https://gitlab.com/QEF/q-e.git
187 lines
10 KiB
Plaintext
187 lines
10 KiB
Plaintext
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Program OPEN_GRID v.6.2 starts on 4Apr2018 at 13: 9:12
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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), running on 4 processors
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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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Reading nscf_save data
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Reading data from directory:
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/home/paulatto/espresso/tempdir/di.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PZ ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 49 49 18 477 477 102
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Max 50 50 19 481 481 104
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Sum 199 199 73 1917 1917 411
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EXX: setup a grid of 64 q-points centered on each k-point
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(k+q)-points:
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0.0000000 0.0000000 0.0000000 1 1
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-0.2500000 0.2500000 -0.2500000 2 1
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0.5000000 -0.5000000 0.5000000 3 1
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0.2500000 -0.2500000 0.2500000 2 -1
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0.2500000 0.2500000 0.2500000 2 3
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0.0000000 0.5000000 0.0000000 4 1
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0.7500000 -0.2500000 0.7500000 5 1
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0.5000000 0.0000000 0.5000000 6 1
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-0.5000000 -0.5000000 -0.5000000 3 3
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-0.7500000 -0.2500000 -0.7500000 5 3
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0.0000000 -1.0000000 0.0000000 7 1
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0.7500000 0.2500000 0.7500000 5 -3
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-0.2500000 -0.2500000 -0.2500000 2 -3
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-0.5000000 0.0000000 -0.5000000 6 -1
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-0.7500000 0.2500000 -0.7500000 5 -1
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0.0000000 -0.5000000 0.0000000 4 -1
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-0.2500000 -0.2500000 0.2500000 2 4
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-0.5000000 0.0000000 0.0000000 4 -9
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0.2500000 -0.7500000 0.7500000 5 10
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0.0000000 -0.5000000 0.5000000 6 10
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0.0000000 0.0000000 0.5000000 4 5
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-0.2500000 0.2500000 0.2500000 2 -2
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-0.5000000 0.5000000 0.0000000 6 7
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-0.7500000 0.7500000 -0.2500000 5 -8
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-0.7500000 -0.7500000 -0.2500000 5 6
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0.0000000 0.5000000 0.5000000 6 9
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0.7500000 -0.2500000 -0.7500000 5 -2
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-0.5000000 -1.0000000 0.0000000 8 1
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-0.5000000 -0.5000000 0.0000000 6 -5
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0.2500000 0.7500000 0.7500000 5 -12
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-1.0000000 0.0000000 -0.5000000 8 9
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0.7500000 0.2500000 -0.7500000 5 4
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0.5000000 0.5000000 -0.5000000 3 4
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0.2500000 0.7500000 -0.7500000 5 11
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-1.0000000 0.0000000 0.0000000 7 9
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-0.2500000 -0.7500000 0.7500000 5 -11
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0.7500000 0.7500000 -0.2500000 5 5
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-0.5000000 0.0000000 0.5000000 6 2
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0.2500000 -0.7500000 -0.7500000 5 -9
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0.0000000 -0.5000000 -1.0000000 8 5
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0.0000000 0.0000000 -1.0000000 7 5
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0.7500000 -0.7500000 -0.2500000 5 -7
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-0.5000000 0.5000000 0.5000000 3 2
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-0.7500000 0.7500000 0.2500000 5 7
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-0.7500000 -0.7500000 0.2500000 5 -5
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0.0000000 0.5000000 1.0000000 8 -5
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-0.2500000 0.7500000 0.7500000 5 9
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0.5000000 0.0000000 -0.5000000 6 -2
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0.2500000 0.2500000 -0.2500000 2 -4
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0.0000000 0.5000000 -0.5000000 6 -10
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-0.2500000 0.7500000 -0.7500000 5 -10
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0.5000000 0.0000000 0.0000000 4 9
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0.5000000 0.5000000 0.0000000 6 5
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-0.7500000 -0.2500000 0.7500000 5 -4
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1.0000000 0.0000000 0.5000000 8 -9
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-0.2500000 -0.7500000 -0.7500000 5 12
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0.7500000 0.7500000 0.2500000 5 -6
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0.5000000 1.0000000 0.0000000 8 -1
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-0.7500000 0.2500000 0.7500000 5 2
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0.0000000 -0.5000000 -0.5000000 6 -9
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0.0000000 0.0000000 -0.5000000 4 -5
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0.7500000 -0.7500000 0.2500000 5 8
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0.5000000 -0.5000000 0.0000000 6 -7
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0.2500000 -0.2500000 -0.2500000 2 2
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EXX grid: 1917 G-vectors FFT dimensions: ( 18, 18, 18)
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Writing output data file di_open.save
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Grid of q-points
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Dimensions: 4 4 4
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Shift: 0 0 0
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List to be put in the .win file of wannier90: (already in crystal/fractionary coordinates):
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0.000000000000000 0.000000000000000 0.000000000000000 0.0156250000
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0.000000000000000 0.000000000000000 0.250000000000000 0.0156250000
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0.000000000000000 0.000000000000000 -0.500000000000000 0.0156250000
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0.000000000000000 0.000000000000000 -0.250000000000000 0.0156250000
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0.000000000000000 0.250000000000000 0.000000000000000 0.0156250000
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0.000000000000000 0.250000000000000 0.250000000000000 0.0156250000
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0.000000000000000 0.250000000000000 -0.500000000000000 0.0156250000
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0.000000000000000 0.250000000000000 -0.250000000000000 0.0156250000
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0.000000000000000 -0.500000000000000 0.000000000000000 0.0156250000
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0.000000000000000 -0.500000000000000 0.250000000000000 0.0156250000
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0.000000000000000 -0.500000000000000 -0.500000000000000 0.0156250000
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0.000000000000000 0.500000000000000 -0.250000000000000 0.0156250000
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0.000000000000000 -0.250000000000000 0.000000000000000 0.0156250000
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0.000000000000000 -0.250000000000000 0.250000000000000 0.0156250000
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0.000000000000000 -0.250000000000000 0.500000000000000 0.0156250000
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0.000000000000000 -0.250000000000000 -0.250000000000000 0.0156250000
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0.250000000000000 0.000000000000000 0.000000000000000 0.0156250000
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0.250000000000000 0.000000000000000 0.250000000000000 0.0156250000
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0.250000000000000 0.000000000000000 -0.500000000000000 0.0156250000
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0.250000000000000 0.000000000000000 -0.250000000000000 0.0156250000
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0.250000000000000 0.250000000000000 0.000000000000000 0.0156250000
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0.250000000000000 0.250000000000000 0.250000000000000 0.0156250000
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0.250000000000000 0.250000000000000 0.500000000000000 0.0156250000
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0.250000000000000 0.250000000000000 0.750000000000000 0.0156250000
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0.250000000000000 -0.500000000000000 0.000000000000000 0.0156250000
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0.250000000000000 0.500000000000000 0.250000000000000 0.0156250000
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-0.750000000000000 -0.500000000000000 -0.500000000000000 0.0156250000
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0.250000000000000 -0.500000000000000 -0.250000000000000 0.0156250000
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0.250000000000000 -0.250000000000000 0.000000000000000 0.0156250000
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0.250000000000000 0.750000000000000 0.250000000000000 0.0156250000
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0.250000000000000 -0.250000000000000 0.500000000000000 0.0156250000
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-0.750000000000000 -0.250000000000000 -0.250000000000000 0.0156250000
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-0.500000000000000 0.000000000000000 0.000000000000000 0.0156250000
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-0.500000000000000 0.000000000000000 0.250000000000000 0.0156250000
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0.500000000000000 0.000000000000000 0.500000000000000 0.0156250000
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0.500000000000000 0.000000000000000 -0.250000000000000 0.0156250000
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-0.500000000000000 0.250000000000000 0.000000000000000 0.0156250000
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0.500000000000000 0.250000000000000 0.250000000000000 0.0156250000
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-0.500000000000000 -0.750000000000000 -0.500000000000000 0.0156250000
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-0.500000000000000 -0.750000000000000 -0.250000000000000 0.0156250000
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-0.500000000000000 -0.500000000000000 0.000000000000000 0.0156250000
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-0.500000000000000 -0.500000000000000 -0.750000000000000 0.0156250000
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0.500000000000000 0.500000000000000 0.500000000000000 0.0156250000
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0.500000000000000 0.500000000000000 0.750000000000000 0.0156250000
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0.500000000000000 -0.250000000000000 0.000000000000000 0.0156250000
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0.500000000000000 0.750000000000000 0.250000000000000 0.0156250000
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0.500000000000000 0.750000000000000 0.500000000000000 0.0156250000
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-0.500000000000000 -0.250000000000000 -0.250000000000000 0.0156250000
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-0.250000000000000 0.000000000000000 0.000000000000000 0.0156250000
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-0.250000000000000 0.000000000000000 0.250000000000000 0.0156250000
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-0.250000000000000 0.000000000000000 0.500000000000000 0.0156250000
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-0.250000000000000 0.000000000000000 -0.250000000000000 0.0156250000
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-0.250000000000000 0.250000000000000 0.000000000000000 0.0156250000
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0.750000000000000 0.250000000000000 0.250000000000000 0.0156250000
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-0.250000000000000 0.250000000000000 -0.500000000000000 0.0156250000
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-0.250000000000000 -0.750000000000000 -0.250000000000000 0.0156250000
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-0.250000000000000 0.500000000000000 0.000000000000000 0.0156250000
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-0.250000000000000 0.500000000000000 0.250000000000000 0.0156250000
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0.750000000000000 0.500000000000000 0.500000000000000 0.0156250000
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-0.250000000000000 -0.500000000000000 -0.250000000000000 0.0156250000
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-0.250000000000000 -0.250000000000000 0.000000000000000 0.0156250000
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-0.250000000000000 -0.250000000000000 -0.750000000000000 0.0156250000
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-0.250000000000000 -0.250000000000000 -0.500000000000000 0.0156250000
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-0.250000000000000 -0.250000000000000 -0.250000000000000 0.0156250000
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OPEN_GRID : 0.11s CPU 0.12s WALL
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This run was terminated on: 13: 9:12 4Apr2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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--------------------------------------------------------------------------
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mpirun noticed that process rank 3 with PID 13341 on node naquite exited on signal 6 (Aborted).
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--------------------------------------------------------------------------
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