mirror of https://github.com/abinit/abinit.git
231 lines
8.0 KiB
Plaintext
231 lines
8.0 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h08 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t61/t61.abi
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- output file -> t61.abo
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- root for input files -> t61i
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- root for output files -> t61o
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testkgrid : will perform the analysis of a series of k-grids.
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Note that kptopt=1 in this analysis, irrespective of its input value.
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Grid# kptrlatt shiftk kptrlen nkpt iset
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1 1 0 0 0.0000E+00 6.0000E+00 1 1
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0 1 0 0.0000E+00
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0 0 1 0.0000E+00
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2 2 0 0 0.0000E+00 1.2000E+01 2 1
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0 2 0 0.0000E+00
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0 0 1 0.0000E+00
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3 3 0 0 0.0000E+00 1.8000E+01 3 1
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0 3 0 0.0000E+00
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0 0 1 0.0000E+00
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4 4 0 0 0.0000E+00 2.4000E+01 4 1
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0 4 0 0.0000E+00
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0 0 1 0.0000E+00
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5 5 0 0 0.0000E+00 3.0000E+01 5 1
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0 5 0 0.0000E+00
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0 0 1 0.0000E+00
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6 6 0 0 0.0000E+00 3.6000E+01 7 1
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0 6 0 0.0000E+00
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0 0 1 0.0000E+00
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7 7 0 0 0.0000E+00 4.2000E+01 8 1
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0 7 0 0.0000E+00
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0 0 1 0.0000E+00
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8 8 0 0 0.0000E+00 4.8000E+01 10 1
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0 8 0 0.0000E+00
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0 0 1 0.0000E+00
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9 9 0 0 0.0000E+00 5.4000E+01 12 1
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0 9 0 0.0000E+00
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0 0 1 0.0000E+00
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10 10 0 0 0.0000E+00 6.0000E+01 14 1
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0 10 0 0.0000E+00
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0 0 1 0.0000E+00
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11 11 0 0 0.0000E+00 6.6000E+01 16 1
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0 11 0 0.0000E+00
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0 0 1 0.0000E+00
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12 12 0 0 0.0000E+00 7.2000E+01 19 1
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0 12 0 0.0000E+00
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0 0 1 0.0000E+00
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13 13 0 0 0.0000E+00 7.8000E+01 21 1
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0 13 0 0.0000E+00
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0 0 1 0.0000E+00
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14 14 0 0 0.0000E+00 8.4000E+01 24 1
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0 14 0 0.0000E+00
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0 0 1 0.0000E+00
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15 1 -1 0 3.3333E-01 1.0392E+01 1 2
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1 2 0 3.3333E-01
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0 0 1 0.0000E+00
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16 2 -2 0 3.3333E-01 2.0785E+01 3 2
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2 4 0 3.3333E-01
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0 0 1 0.0000E+00
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17 3 -3 0 3.3333E-01 3.1177E+01 6 2
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3 6 0 3.3333E-01
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0 0 1 0.0000E+00
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18 4 -4 0 3.3333E-01 4.1569E+01 10 2
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4 8 0 3.3333E-01
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0 0 1 0.0000E+00
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19 5 -5 0 3.3333E-01 5.1962E+01 15 2
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5 10 0 3.3333E-01
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0 0 1 0.0000E+00
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20 6 -6 0 3.3333E-01 6.2354E+01 21 2
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6 12 0 3.3333E-01
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0 0 1 0.0000E+00
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21 7 -7 0 3.3333E-01 7.2746E+01 28 2
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7 14 0 3.3333E-01
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0 0 1 0.0000E+00
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22 8 -8 0 3.3333E-01 8.3138E+01 36 2
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8 16 0 3.3333E-01
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0 0 1 0.0000E+00
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23 1 -1 0 0.0000E+00 1.0392E+01 2 3
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1 2 0 0.0000E+00
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0 0 1 0.0000E+00
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24 2 -2 0 0.0000E+00 2.0785E+01 4 3
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2 4 0 0.0000E+00
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0 0 1 0.0000E+00
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25 3 -3 0 0.0000E+00 3.1177E+01 6 3
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3 6 0 0.0000E+00
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0 0 1 0.0000E+00
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26 4 -4 0 0.0000E+00 4.1569E+01 9 3
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4 8 0 0.0000E+00
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0 0 1 0.0000E+00
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27 5 -5 0 0.0000E+00 5.1962E+01 12 3
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5 10 0 0.0000E+00
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0 0 1 0.0000E+00
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28 6 -6 0 0.0000E+00 6.2354E+01 16 3
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6 12 0 0.0000E+00
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0 0 1 0.0000E+00
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29 7 -7 0 0.0000E+00 7.2746E+01 20 3
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7 14 0 0.0000E+00
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0 0 1 0.0000E+00
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30 8 -8 0 0.0000E+00 8.3138E+01 25 3
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8 16 0 0.0000E+00
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0 0 1 0.0000E+00
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31 1 0 0 5.0000E-01 6.0000E+00 1 4
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0 1 0 5.0000E-01
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0 0 1 0.0000E+00
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32 2 0 0 5.0000E-01 1.2000E+01 2 4
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0 2 0 5.0000E-01
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0 0 1 0.0000E+00
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33 3 0 0 5.0000E-01 1.8000E+01 4 4
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0 3 0 5.0000E-01
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0 0 1 0.0000E+00
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34 4 0 0 5.0000E-01 2.4000E+01 6 4
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0 4 0 5.0000E-01
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0 0 1 0.0000E+00
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35 5 0 0 5.0000E-01 3.0000E+01 9 4
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0 5 0 5.0000E-01
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0 0 1 0.0000E+00
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36 6 0 0 5.0000E-01 3.6000E+01 12 4
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0 6 0 5.0000E-01
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0 0 1 0.0000E+00
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37 7 0 0 5.0000E-01 4.2000E+01 16 4
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0 7 0 5.0000E-01
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0 0 1 0.0000E+00
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38 8 0 0 5.0000E-01 4.8000E+01 20 4
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0 8 0 5.0000E-01
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0 0 1 0.0000E+00
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39 9 0 0 5.0000E-01 5.4000E+01 25 4
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0 9 0 5.0000E-01
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0 0 1 0.0000E+00
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40 10 0 0 5.0000E-01 6.0000E+01 30 4
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0 10 0 5.0000E-01
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0 0 1 0.0000E+00
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41 11 0 0 5.0000E-01 6.6000E+01 36 4
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0 11 0 5.0000E-01
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0 0 1 0.0000E+00
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42 12 0 0 5.0000E-01 7.2000E+01 42 4
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0 12 0 5.0000E-01
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0 0 1 0.0000E+00
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43 13 0 0 5.0000E-01 7.8000E+01 49 4
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0 13 0 5.0000E-01
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0 0 1 0.0000E+00
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44 14 0 0 5.0000E-01 8.4000E+01 56 4
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0 14 0 5.0000E-01
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0 0 1 0.0000E+00
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Note that the system is bi-dimensional.
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List of best grids, ordered by nkpt.
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(stop at a value of kptrlen 20% larger than the target value).
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(the merit factor will tend to one or two in 3 dimensions)
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(and to one, two or four in 2 dimensions)
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nkpt kptrlen grid# merit_factor
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1 1.0392E+01 15 0.2500
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2 1.2000E+01 2 0.1667
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3 2.0785E+01 16 0.3333
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4 2.4000E+01 4 0.3333
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5 3.0000E+01 5 0.4167
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6 3.1177E+01 17 0.3750
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7 3.6000E+01 6 0.4286
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8 4.2000E+01 7 0.5104
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10 4.8000E+01 8 0.5333
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For target kptrlen= 4.0000E+01, the selected grid is number 7,
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giving kptrlen= 4.2000E+01 with nkpt= 8
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testkgrid : stop after analysis of a series of k-grids.
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For usual production runs, set prtkpt back to 0 (the default).
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