mirror of https://github.com/abinit/abinit.git
191 lines
12 KiB
Plaintext
191 lines
12 KiB
Plaintext
******************************************************************************************
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Welcome to MULTIBINIT,
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a software platform designed for the construction and use of second-principles models
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for lattice, spin and electron degrees of freedom.
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.Version 10.1.4.5 of MULTIBINIT
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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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MULTIBINIT 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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MULTIBINIT is a software project of the University of Liege
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(PHYTHEMA & NANOMAT groups), in collaboration with other partners.
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*****************************************************************************************
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h16 )
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- The starting date is more than 2 years after the initial release
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- of this version of ABINIT, namely Jul 2022.
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- Note that the use beyond 3 years after the release will not be supported.
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- Action: please, switch to a more recent version of ABINIT.
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- nproc = 1
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================================================================================
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================================================================================
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-outvars_multibinit: echo values of input variables ----------------------
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Flags :
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ifcflag 1
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strcpli -1
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Molecular Dynamics :
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dynamics 101
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dyn_chks 0
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temp 50.0
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ntime 1000
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nctime 10
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ncell 6 6 6
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dtion 10
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Miscellaneous information :
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asr 2
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Interatomic Force Constants Inputs :
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dipdip 1
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dipdip_range 6 6 6
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ifcana 0
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ifcout 2000000
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Description of grid 1 :
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brav 1
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ngqpt 1 1 1
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nqshft 1
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q1shft
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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First list of wavevector (reduced coord.) :
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nph1l 1
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qph1l
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0.00000000E+00 0.00000000E+00 0.00000000E+00 0.000E+00
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================================================================================
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==========================================================================================
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Lattice dynamic steps:
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==========================================================================================
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Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
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10 49.51386 1.17601E-03 2.74670E-05 1.20348E-03
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20 46.25803 1.09868E-03 1.04806E-04 1.20349E-03
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30 41.48657 9.85352E-04 2.18145E-04 1.20350E-03
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40 36.00483 8.55155E-04 3.48355E-04 1.20351E-03
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50 30.64132 7.27766E-04 4.75754E-04 1.20352E-03
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60 26.05891 6.18928E-04 5.84598E-04 1.20353E-03
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70 22.62830 5.37447E-04 6.66079E-04 1.20353E-03
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80 20.39459 4.84394E-04 7.19129E-04 1.20352E-03
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90 19.13688 4.54522E-04 7.48995E-04 1.20352E-03
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100 18.49269 4.39222E-04 7.64290E-04 1.20351E-03
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110 18.10103 4.29920E-04 7.73588E-04 1.20351E-03
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120 17.71750 4.20810E-04 7.82697E-04 1.20351E-03
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130 17.26884 4.10154E-04 7.93354E-04 1.20351E-03
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140 16.83826 3.99928E-04 8.03583E-04 1.20351E-03
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150 16.59700 3.94197E-04 8.09316E-04 1.20351E-03
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160 16.71371 3.96969E-04 8.06546E-04 1.20351E-03
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170 17.27686 4.10345E-04 7.93170E-04 1.20351E-03
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180 18.25586 4.33597E-04 7.69915E-04 1.20351E-03
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190 19.50981 4.63380E-04 7.40129E-04 1.20351E-03
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200 20.83433 4.94839E-04 7.08667E-04 1.20351E-03
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210 22.02482 5.23114E-04 6.80390E-04 1.20350E-03
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220 22.93151 5.44649E-04 6.58854E-04 1.20350E-03
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230 23.48892 5.57888E-04 6.45615E-04 1.20350E-03
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240 23.71406 5.63235E-04 6.40269E-04 1.20350E-03
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250 23.68118 5.62454E-04 6.41051E-04 1.20351E-03
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260 23.48769 5.57859E-04 6.45648E-04 1.20351E-03
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270 23.22699 5.51667E-04 6.51841E-04 1.20351E-03
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280 22.97696 5.45728E-04 6.57781E-04 1.20351E-03
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290 22.80383 5.41616E-04 6.61894E-04 1.20351E-03
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300 22.77261 5.40875E-04 6.62636E-04 1.20351E-03
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310 22.95257 5.45149E-04 6.58363E-04 1.20351E-03
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320 23.40899 5.55989E-04 6.47523E-04 1.20351E-03
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330 24.18047 5.74313E-04 6.29200E-04 1.20351E-03
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340 25.24977 5.99710E-04 6.03801E-04 1.20351E-03
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350 26.52181 6.29923E-04 5.73586E-04 1.20351E-03
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360 27.82230 6.60811E-04 5.42695E-04 1.20351E-03
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370 28.92419 6.86982E-04 5.16520E-04 1.20350E-03
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380 29.59869 7.03002E-04 5.00497E-04 1.20350E-03
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390 29.67755 7.04875E-04 4.98623E-04 1.20350E-03
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400 29.10740 6.91333E-04 5.12166E-04 1.20350E-03
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410 27.97749 6.64497E-04 5.39006E-04 1.20350E-03
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420 26.50985 6.29639E-04 5.73869E-04 1.20351E-03
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430 25.01226 5.94069E-04 6.09444E-04 1.20351E-03
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440 23.80645 5.65430E-04 6.38087E-04 1.20352E-03
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450 23.15176 5.49880E-04 6.53638E-04 1.20352E-03
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460 23.18544 5.50680E-04 6.52838E-04 1.20352E-03
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470 23.89580 5.67552E-04 6.35964E-04 1.20352E-03
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480 25.13367 5.96953E-04 6.06560E-04 1.20351E-03
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490 26.65646 6.33121E-04 5.70388E-04 1.20351E-03
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500 28.19035 6.69552E-04 5.33952E-04 1.20350E-03
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510 29.49249 7.00479E-04 5.03023E-04 1.20350E-03
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520 30.39699 7.21962E-04 4.81539E-04 1.20350E-03
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530 30.83561 7.32380E-04 4.71121E-04 1.20350E-03
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540 30.83187 7.32291E-04 4.71211E-04 1.20350E-03
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550 30.47526 7.23821E-04 4.79683E-04 1.20350E-03
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560 29.88607 7.09827E-04 4.93679E-04 1.20351E-03
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570 29.18190 6.93103E-04 5.10405E-04 1.20351E-03
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580 28.45397 6.75813E-04 5.27695E-04 1.20351E-03
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590 27.75655 6.59249E-04 5.44260E-04 1.20351E-03
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600 27.10876 6.43863E-04 5.59646E-04 1.20351E-03
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610 26.50446 6.29510E-04 5.73998E-04 1.20351E-03
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620 25.92557 6.15761E-04 5.87747E-04 1.20351E-03
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630 25.35425 6.02192E-04 6.01316E-04 1.20351E-03
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640 24.78150 5.88588E-04 6.14920E-04 1.20351E-03
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650 24.21108 5.75040E-04 6.28468E-04 1.20351E-03
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660 23.65909 5.61930E-04 6.41579E-04 1.20351E-03
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670 23.15013 5.49841E-04 6.53668E-04 1.20351E-03
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680 22.71120 5.39416E-04 6.64093E-04 1.20351E-03
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690 22.36472 5.31187E-04 6.72323E-04 1.20351E-03
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700 22.12226 5.25428E-04 6.78081E-04 1.20351E-03
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710 21.98059 5.22064E-04 6.81446E-04 1.20351E-03
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720 21.92146 5.20659E-04 6.82850E-04 1.20351E-03
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730 21.91577 5.20524E-04 6.82984E-04 1.20351E-03
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740 21.93161 5.20900E-04 6.82608E-04 1.20351E-03
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750 21.94388 5.21192E-04 6.82316E-04 1.20351E-03
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760 21.94267 5.21163E-04 6.82345E-04 1.20351E-03
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770 21.93722 5.21033E-04 6.82475E-04 1.20351E-03
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780 21.95353 5.21421E-04 6.82088E-04 1.20351E-03
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790 22.02578 5.23137E-04 6.80373E-04 1.20351E-03
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800 22.18411 5.26897E-04 6.76612E-04 1.20351E-03
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810 22.44290 5.33044E-04 6.70466E-04 1.20351E-03
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820 22.79387 5.41380E-04 6.62129E-04 1.20351E-03
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830 23.20716 5.51196E-04 6.52312E-04 1.20351E-03
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840 23.64051 5.61488E-04 6.42019E-04 1.20351E-03
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850 24.05394 5.71308E-04 6.32200E-04 1.20351E-03
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860 24.42478 5.80116E-04 6.23392E-04 1.20351E-03
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870 24.75756 5.88020E-04 6.15488E-04 1.20351E-03
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880 25.08469 5.95789E-04 6.07719E-04 1.20351E-03
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890 25.45682 6.04628E-04 5.98882E-04 1.20351E-03
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900 25.92559 6.15762E-04 5.87748E-04 1.20351E-03
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910 26.52420 6.29979E-04 5.73531E-04 1.20351E-03
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920 27.25231 6.47273E-04 5.56237E-04 1.20351E-03
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930 28.07059 6.66708E-04 5.36801E-04 1.20351E-03
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940 28.90710 6.86576E-04 5.16931E-04 1.20351E-03
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950 29.67387 7.04787E-04 4.98718E-04 1.20351E-03
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960 30.28856 7.19387E-04 4.84118E-04 1.20350E-03
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970 30.69434 7.29025E-04 4.74480E-04 1.20350E-03
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980 30.87193 7.33243E-04 4.70262E-04 1.20350E-03
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990 30.83998 7.32484E-04 4.71022E-04 1.20351E-03
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1000 30.64423 7.27835E-04 4.75672E-04 1.20351E-03
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==========================================================================================
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================================================================================
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-
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- Proc. 0 individual time (sec): cpu= 0.8 wall= 0.8
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================================================================================
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+Total cpu time 0.845 and wall time 0.849 sec
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multibinit : the run completed succesfully.
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