mirror of https://github.com/abinit/abinit.git
192 lines
12 KiB
Plaintext
192 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 103
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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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latt_taut 8.00000E+01
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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 49.35456 1.17223E-03 2.73451E-05 1.19957E-03
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20 47.77484 1.13471E-03 1.05219E-04 1.23992E-03
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30 46.38028 1.10158E-03 2.23808E-04 1.32539E-03
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40 45.36984 1.07758E-03 3.69876E-04 1.44746E-03
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50 44.83358 1.06485E-03 5.28461E-04 1.59331E-03
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60 44.77537 1.06347E-03 6.85120E-04 1.74858E-03
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70 45.10554 1.07131E-03 8.28753E-04 1.90006E-03
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80 45.64873 1.08421E-03 9.54167E-04 2.03837E-03
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90 46.19151 1.09710E-03 1.06295E-03 2.16005E-03
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100 46.55893 1.10583E-03 1.16181E-03 2.26764E-03
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110 46.67839 1.10866E-03 1.25894E-03 2.36760E-03
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120 46.59531 1.10669E-03 1.36028E-03 2.46697E-03
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130 46.44013 1.10300E-03 1.46714E-03 2.57014E-03
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140 46.37053 1.10135E-03 1.57581E-03 2.67716E-03
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150 46.51309 1.10474E-03 1.67890E-03 2.78364E-03
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160 46.91894 1.11438E-03 1.76801E-03 2.88238E-03
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170 47.54433 1.12923E-03 1.83669E-03 2.96592E-03
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180 48.26637 1.14638E-03 1.88285E-03 3.02923E-03
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190 48.93283 1.16221E-03 1.90927E-03 3.07148E-03
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200 49.42346 1.17386E-03 1.92221E-03 3.09608E-03
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210 49.69035 1.18020E-03 1.92888E-03 3.10908E-03
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220 49.75956 1.18185E-03 1.93509E-03 3.11694E-03
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230 49.70218 1.18048E-03 1.94415E-03 3.12463E-03
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240 49.59639 1.17797E-03 1.95688E-03 3.13485E-03
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250 49.49988 1.17568E-03 1.97252E-03 3.14820E-03
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260 49.44109 1.17428E-03 1.98966E-03 3.16394E-03
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270 49.42825 1.17398E-03 2.00685E-03 3.18082E-03
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280 49.46802 1.17492E-03 2.02249E-03 3.19741E-03
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290 49.58178 1.17762E-03 2.03429E-03 3.21191E-03
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300 49.80933 1.18303E-03 2.03860E-03 3.22163E-03
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310 50.19472 1.19218E-03 2.03039E-03 3.22258E-03
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320 50.75814 1.20556E-03 2.00413E-03 3.20969E-03
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330 51.46652 1.22239E-03 1.95560E-03 3.17798E-03
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340 52.22084 1.24030E-03 1.88401E-03 3.12431E-03
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350 52.87417 1.25582E-03 1.79338E-03 3.04920E-03
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360 53.27746 1.26540E-03 1.69231E-03 2.95770E-03
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370 53.33180 1.26669E-03 1.59206E-03 2.85875E-03
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380 53.02137 1.25932E-03 1.50381E-03 2.76313E-03
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390 52.41538 1.24492E-03 1.43601E-03 2.68093E-03
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400 51.64505 1.22663E-03 1.39267E-03 2.61930E-03
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410 50.87027 1.20823E-03 1.37278E-03 2.58100E-03
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420 50.24715 1.19343E-03 1.37061E-03 2.56404E-03
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430 49.90032 1.18519E-03 1.37695E-03 2.56213E-03
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440 49.89925 1.18516E-03 1.38083E-03 2.56599E-03
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450 50.23984 1.19325E-03 1.37195E-03 2.56521E-03
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460 50.83882 1.20748E-03 1.34308E-03 2.55056E-03
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470 51.55089 1.22439E-03 1.29182E-03 2.51621E-03
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480 52.20964 1.24004E-03 1.22100E-03 2.46104E-03
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490 52.67713 1.25114E-03 1.13745E-03 2.38859E-03
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500 52.87925 1.25594E-03 1.04978E-03 2.30572E-03
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510 52.81336 1.25438E-03 9.66128E-04 2.22050E-03
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520 52.53186 1.24769E-03 8.92608E-04 2.14030E-03
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530 52.11509 1.23779E-03 8.32678E-04 2.07047E-03
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540 51.64616 1.22665E-03 7.87251E-04 2.01390E-03
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550 51.19407 1.21592E-03 7.55265E-04 1.97118E-03
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560 50.80558 1.20669E-03 7.34427E-04 1.94112E-03
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570 50.50377 1.19952E-03 7.21936E-04 1.92146E-03
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580 50.29072 1.19446E-03 7.15093E-04 1.90955E-03
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590 50.15239 1.19118E-03 7.11753E-04 1.90293E-03
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600 50.06453 1.18909E-03 7.10579E-04 1.89967E-03
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610 49.99876 1.18753E-03 7.11122E-04 1.89865E-03
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620 49.92805 1.18585E-03 7.13741E-04 1.89959E-03
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630 49.83121 1.18355E-03 7.19387E-04 1.90293E-03
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640 49.69585 1.18033E-03 7.29319E-04 1.90965E-03
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650 49.51964 1.17615E-03 7.44793E-04 1.92094E-03
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660 49.30967 1.17116E-03 7.66779E-04 1.93794E-03
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670 49.08029 1.16571E-03 7.95761E-04 1.96147E-03
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680 48.84978 1.16024E-03 8.31642E-04 1.99188E-03
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690 48.63646 1.15517E-03 8.73772E-04 2.02894E-03
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700 48.45525 1.15087E-03 9.21074E-04 2.07194E-03
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710 48.31520 1.14754E-03 9.72242E-04 2.11978E-03
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720 48.21888 1.14525E-03 1.02594E-03 2.17120E-03
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730 48.16350 1.14394E-03 1.08097E-03 2.22491E-03
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740 48.14338 1.14346E-03 1.13633E-03 2.27978E-03
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750 48.15271 1.14368E-03 1.19117E-03 2.33485E-03
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760 48.18720 1.14450E-03 1.24479E-03 2.38929E-03
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770 48.24385 1.14585E-03 1.29656E-03 2.44241E-03
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780 48.31886 1.14763E-03 1.34595E-03 2.49358E-03
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790 48.40486 1.14967E-03 1.39269E-03 2.54236E-03
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800 48.48922 1.15167E-03 1.43689E-03 2.58857E-03
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810 48.55529 1.15324E-03 1.47923E-03 2.63247E-03
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820 48.58702 1.15400E-03 1.52084E-03 2.67484E-03
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830 48.57600 1.15373E-03 1.56310E-03 2.71683E-03
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840 48.52841 1.15260E-03 1.60708E-03 2.75968E-03
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850 48.46894 1.15119E-03 1.65299E-03 2.80418E-03
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860 48.43963 1.15050E-03 1.69967E-03 2.85017E-03
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870 48.49261 1.15175E-03 1.74430E-03 2.89606E-03
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880 48.67754 1.15615E-03 1.78257E-03 2.93872E-03
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890 49.02585 1.16442E-03 1.80933E-03 2.97374E-03
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900 49.53622 1.17654E-03 1.81967E-03 2.99621E-03
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910 50.16709 1.19152E-03 1.81025E-03 3.00177E-03
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920 50.84203 1.20755E-03 1.78023E-03 2.98779E-03
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930 51.46880 1.22244E-03 1.73174E-03 2.95418E-03
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940 51.96567 1.23424E-03 1.66929E-03 2.90354E-03
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950 52.28403 1.24180E-03 1.59865E-03 2.84046E-03
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960 52.41821 1.24499E-03 1.52543E-03 2.77042E-03
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970 52.40056 1.24457E-03 1.45398E-03 2.69855E-03
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980 52.28614 1.24185E-03 1.38679E-03 2.62864E-03
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990 52.13400 1.23824E-03 1.32453E-03 2.56278E-03
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1000 51.99088 1.23484E-03 1.26655E-03 2.50139E-03
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==========================================================================================
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================================================================================
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-
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- Proc. 0 individual time (sec): cpu= 1.0 wall= 1.0
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================================================================================
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+Total cpu time 0.962 and wall time 0.962 sec
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multibinit : the run completed succesfully.
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