The number of electrons (row 708; and S^2 in row 760) differ by almost a factor of two, but row 640-641 are identical in both jobs.
Here's an example from a job on an FX8150 (8 cores):
639
640 number of electrons: spin up= 29 ( 29 per task) down= 28 ( 28 per task) (fourier space)
641 number of orbitals : spin up= 29 ( 29 per task) down= 28 ( 28 per task) (fourier space)
[..]
706 == Summary Of Results ==
707
708 number of electrons: spin up= 16.03302 down= 15.46251 (real space)
709
710 total energy : 0.7974031861E+02 ( 0.36246E+01/ion)
711 total orbital energy: -0.4595864006E+01 ( -0.80629E-01/electron)
712 hartree energy : 0.6877789452E+01 ( 0.12066E+00/electron)
713 exc-corr energy : -0.6286764477E+01 ( -0.11029E+00/electron)
714 ion-ion energy : 0.8931293117E+02 ( 0.40597E+01/ion)
715
716 kinetic (planewave) : 0.1951496911E+02 ( 0.34237E+00/electron)
717 V_local (planewave) : -0.1701907005E+02 ( -0.29858E+00/electron)
718 V_nl (planewave) : -0.1629596018E+00 ( -0.28589E-02/electron)
719 V_Coul (planewave) : 0.1375557890E+02 ( 0.24133E+00/electron)
720 V_xc. (planewave) : -0.8187805376E+01 ( -0.14365E+00/electron)
721 Virial Coefficient : -0.5951460161E+00
722
723 orbital energies:
724 0.1748908E+00 ( 4.759eV)
725 0.1283744E+00 ( 3.493eV) 0.1633463E+00 ( 4.445eV)
726 0.9027798E-01 ( 2.457eV) 0.1256307E+00 ( 3.419eV)
727 0.8317392E-01 ( 2.263eV) 0.9353194E-01 ( 2.545eV)
728 0.6452313E-01 ( 1.756eV) 0.7267583E-01 ( 1.978eV)
729 0.5601826E-01 ( 1.524eV) 0.6199204E-01 ( 1.687eV)
730 0.4237663E-01 ( 1.153eV) 0.4647088E-01 ( 1.265eV)
731 0.3496182E-01 ( 0.951eV) 0.4175929E-01 ( 1.136eV)
732 0.2317966E-01 ( 0.631eV) 0.2471617E-01 ( 0.673eV)
733 0.8814190E-02 ( 0.240eV) 0.1214941E-01 ( 0.331eV)
734 -0.2174760E-02 ( -0.059eV) 0.6702608E-02 ( 0.182eV)
735 -0.1547237E-01 ( -0.421eV) -0.3716619E-02 ( -0.101eV)
736 -0.2301906E-01 ( -0.626eV) -0.1991090E-01 ( -0.542eV)
737 -0.3360687E-01 ( -0.914eV) -0.2491536E-01 ( -0.678eV)
738 -0.4358515E-01 ( -1.186eV) -0.4185144E-01 ( -1.139eV)
739 -0.8758937E-01 ( -2.383eV) -0.7770428E-01 ( -2.114eV)
740 -0.9759586E-01 ( -2.656eV) -0.8868611E-01 ( -2.413eV)
741 -0.1064943E+00 ( -2.898eV) -0.9351224E-01 ( -2.545eV)
742 -0.1185724E+00 ( -3.227eV) -0.1166315E+00 ( -3.174eV)
743 -0.1296769E+00 ( -3.529eV) -0.1277934E+00 ( -3.477eV)
744 -0.1403213E+00 ( -3.818eV) -0.1452820E+00 ( -3.953eV)
745 -0.1873177E+00 ( -5.097eV) -0.1868806E+00 ( -5.085eV)
746 -0.2112744E+00 ( -5.749eV) -0.2089125E+00 ( -5.685eV)
747 -0.2364983E+00 ( -6.435eV) -0.2327512E+00 ( -6.334eV)
748 -0.2408958E+00 ( -6.555eV) -0.2393317E+00 ( -6.513eV)
749 -0.2853341E+00 ( -7.764eV) -0.2837281E+00 ( -7.721eV)
750 -0.2911899E+00 ( -7.924eV) -0.2948604E+00 ( -8.024eV)
751 -0.3575676E+00 ( -9.730eV) -0.3682848E+00 ( -10.022eV)
752 -0.3980128E+00 ( -10.831eV) -0.3904779E+00 ( -10.626eV)
753
754 Total PSPW energy : 0.7974031861E+02
755
756
757 === Spin Contamination ===
758
759 <Sexact^2> = 0.75000000000000000
760 <S^2> = 1.1861310212158607
761
762
763
764 == Center of Charge ==
765
766 spin up ( -0.1238, -0.0369, 0.0038 )
767 spin down ( -0.1120, 0.0209, -0.0000 )
768 total ( -0.1180, -0.0085, 0.0019 )
769 ionic ( 0.0000, 0.0000, 0.0000 )
770 crystal ( -0.0000, -0.0000, -0.0000 )
771
772
773 == Crystal Dipole ==
774
775 mu = ( 6.7263, 0.4841, -0.1098 ) au
776 |mu| = 6.7446 au, 17.1421 Debye
777
778
779 == Molecular Dipole wrt Center of Mass ==
780
781 mu = ( 6.7263, 0.4841, -0.1098 ) au
782 |mu| = 6.7446 au, 17.1421 Debye
783
784
785 Translation force removed: ( -0.00973 0.00010 -0.04312)
786
787
788 ============= Ion Gradients =================
789 Ion Forces:
790 1 C ( -0.01137 -1.89565 -0.00136 )
791 2 C ( -2.65383 -1.36978 -0.69163 )
792 3 C ( -2.67017 0.75518 -0.68049 )
793 4 C ( -0.00713 -0.00599 0.01147 )
794 5 C ( 2.66595 0.76606 0.69162 )
795 6 C ( 2.62464 -1.37805 0.67528 )
796 7 C ( 0.02096 -0.01333 0.02945 )
797 8 C ( 2.69004 -0.77263 -0.71445 )
798 9 C ( 2.69048 1.37376 -0.72040 )
799 10 C ( -2.69937 -0.77532 0.69904 )
800 11 C ( 0.02315 1.93620 -0.02280 )
801 12 C ( -2.67864 1.37374 0.69578 )
802 13 H ( 0.00787 -0.91116 0.02769 )
803 14 H ( -1.22315 -0.46581 -0.27963 )
804 15 H ( -1.26456 0.29901 -0.32731 )
805 16 H ( 1.24513 -0.48712 0.35265 )
806 17 H ( 1.22973 0.48600 -0.29092 )
807 18 H ( -1.24618 -0.28955 0.40885 )
808 19 H ( 0.00678 0.92122 0.02730 )
809 20 H ( -1.22867 0.50546 0.36596 )
810 21 H ( 1.25750 -0.29291 -0.34762 )
811 22 H ( 1.27873 0.30392 0.40221 )
812 C.O.M. ( 0.00000 0.00000 0.00000 )
813 ===============================================
814 |F| = 0.972760E+01
815 |F|/nion = 0.442163E+00
816 max|Fatom|= 0.310562E+01 ( 159.699eV/Angstrom)
Here's the output from a job run on a phenom II (6 cores), i.e. a CPU which isn't causing any issues:
640 number of electrons: spin up= 29 ( 29 per task) down= 28 ( 28 per task) (fourier space)
641 number of orbitals : spin up= 29 ( 29 per task) down= 28 ( 28 per task) (fourier space)
[..]
714 == Summary Of Results ==
715
716 number of electrons: spin up= 29.00000 down= 28.00000 (real space)
717
718 total energy : -0.7403126784E+02 ( -0.33651E+01/ion)
719 total orbital energy: -0.2704720273E+02 ( -0.47451E+00/electron)
720 hartree energy : 0.1436118912E+03 ( 0.25195E+01/electron)
721 exc-corr energy : -0.2374049409E+02 ( -0.41650E+00/electron)
722 ion-ion energy : 0.8931293117E+02 ( 0.40597E+01/ion)
723
724 kinetic (planewave) : 0.5313413724E+02 ( 0.93218E+00/electron)
725 V_local (planewave) : -0.3343207529E+03 ( -0.58653E+01/electron)
726 V_nl (planewave) : -0.2028980488E+01 ( -0.35596E-01/electron)
727 V_Coul (planewave) : 0.2872237825E+03 ( 0.50390E+01/electron)
728 V_xc. (planewave) : -0.3105538904E+02 ( -0.54483E+00/electron)
729 Virial Coefficient : -0.1509036264E+01
730
731 orbital energies:
732 -0.2354381E+00 ( -6.407eV)
733 -0.2590935E+00 ( -7.050eV) -0.2553504E+00 ( -6.948eV)
734 -0.2636187E+00 ( -7.173eV) -0.2597476E+00 ( -7.068eV)
735 -0.2949875E+00 ( -8.027eV) -0.2851156E+00 ( -7.758eV)
736 -0.3104190E+00 ( -8.447eV) -0.3077364E+00 ( -8.374eV)
737 -0.3235304E+00 ( -8.804eV) -0.3205999E+00 ( -8.724eV)
738 -0.3344610E+00 ( -9.101eV) -0.3324436E+00 ( -9.046eV)
739 -0.3413530E+00 ( -9.289eV) -0.3394899E+00 ( -9.238eV)
740 -0.3524801E+00 ( -9.592eV) -0.3453552E+00 ( -9.398eV)
741 -0.3779268E+00 ( -10.284eV) -0.3713296E+00 ( -10.104eV)
742 -0.3919283E+00 ( -10.665eV) -0.3900076E+00 ( -10.613eV)
743 -0.4033001E+00 ( -10.974eV) -0.4014370E+00 ( -10.924eV)
744 -0.4054702E+00 ( -11.033eV) -0.4043165E+00 ( -11.002eV)
745 -0.4138224E+00 ( -11.261eV) -0.4112270E+00 ( -11.190eV)
746 -0.4151249E+00 ( -11.296eV) -0.4113381E+00 ( -11.193eV)
747 -0.4507304E+00 ( -12.265eV) -0.4479302E+00 ( -12.189eV)
748 -0.4564686E+00 ( -12.421eV) -0.4537127E+00 ( -12.346eV)
749 -0.4599264E+00 ( -12.515eV) -0.4576490E+00 ( -12.453eV)
750 -0.5119149E+00 ( -13.930eV) -0.5100366E+00 ( -13.879eV)
751 -0.5415826E+00 ( -14.737eV) -0.5385138E+00 ( -14.654eV)
752 -0.5470000E+00 ( -14.885eV) -0.5437301E+00 ( -14.796eV)
753 -0.5835938E+00 ( -15.881eV) -0.5807775E+00 ( -15.804eV)
754 -0.6033787E+00 ( -16.419eV) -0.5998067E+00 ( -16.322eV)
755 -0.6706364E+00 ( -18.249eV) -0.6640445E+00 ( -18.070eV)
756 -0.6930855E+00 ( -18.860eV) -0.6911508E+00 ( -18.807eV)
757 -0.7033546E+00 ( -19.139eV) -0.7010782E+00 ( -19.077eV)
758 -0.7352597E+00 ( -20.008eV) -0.7300926E+00 ( -19.867eV)
759 -0.7927673E+00 ( -21.572eV) -0.7887231E+00 ( -21.462eV)
760 -0.8182489E+00 ( -22.266eV) -0.8135610E+00 ( -22.138eV)
761
762 Total PSPW energy : -0.7403126784E+02
763
764
765 === Spin Contamination ===
766
767 <Sexact^2> = 0.75000000000000000
768 <S^2> = 0.75241491105756353
769
770
771
772 == Center of Charge ==
773
774 spin up ( 0.0001, 0.0000, -0.0000 )
775 spin down ( -0.0001, 0.0000, 0.0000 )
776 total ( -0.0000, 0.0000, 0.0000 )
777 ionic ( 0.0000, 0.0000, 0.0000 )
778 crystal ( -0.0000, -0.0000, -0.0000 )
779
780
781 == Crystal Dipole ==
782
783 mu = ( 0.0006, -0.0002, -0.0002 ) au
784 |mu| = 0.0007 au, 0.0017 Debye
785
786
787 == Molecular Dipole wrt Center of Mass ==
788
789 mu = ( 0.0006, -0.0002, -0.0002 ) au
790 |mu| = 0.0007 au, 0.0017 Debye
791
792
793 Translation force removed: ( 0.00000 0.00000 -0.00001)
794
795
796 ============= Ion Gradients =================
797 Ion Forces:
798 1 C ( -0.00019 0.02433 -0.00002 )
799 2 C ( 0.01402 0.00692 0.00260 )
800 3 C ( 0.01287 -0.00635 0.00191 )
801 4 C ( 0.00019 -0.00594 0.00004 )
802 5 C ( -0.01306 -0.00626 -0.00195 )
803 6 C ( -0.01396 0.00715 -0.00257 )
804 7 C ( -0.00042 0.00599 0.00009 )
805 8 C ( -0.01279 0.00639 0.00188 )
806 9 C ( -0.01412 -0.00679 0.00262 )
807 10 C ( 0.01314 0.00622 -0.00196 )
808 11 C ( 0.00041 -0.02435 -0.00006 )
809 12 C ( 0.01390 -0.00730 -0.00256 )
810 13 H ( -0.00000 0.01592 -0.00000 )
811 14 H ( 0.00225 0.00197 0.00038 )
812 15 H ( 0.00211 -0.00016 0.00062 )
813 16 H ( -0.00227 0.00196 -0.00037 )
814 17 H ( -0.00227 -0.00199 0.00039 )
815 18 H ( 0.00212 0.00015 -0.00061 )
816 19 H ( 0.00001 -0.01593 0.00000 )
817 20 H ( 0.00226 -0.00197 -0.00038 )
818 21 H ( -0.00211 0.00016 0.00062 )
819 22 H ( -0.00210 -0.00015 -0.00062 )
820 C.O.M. ( 0.00000 0.00000 0.00000 )
821 ===============================================
822 |F| = 0.606262E-01
823 |F|/nion = 0.275573E-02
824 max|Fatom|= 0.243566E-01 ( 1.252eV/Angstrom)
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