[Wien] Would like to have some guidance from you

[Peter Blaha]

> PS: the cpu usage for the lapw1c is mostly at around 100% and the memory at around 77% in 'top'
>
> In the case.output1dn(up) I can see that the CUP time in interstitial (total) 15.44(15.29), and the cpu time in dstart: 104.55(103.89) - are we talking about the wall time is the dstart time? (I can not see anywhere says 'wall-time' in both files)- so this means my computer does not have enough memory (for this calculation)?

in case.output1up there are lines like:
        TIME HAMILT (CPU)  =     0.4, HNS =     0.5, HORB =     0.0, DIAG =     0.9
        TIME HAMILT (WALL) =     0.4, HNS =     0.4, HORB =     0.0, DIAG =     0.8
and they should be similar ....

You can thus also find detailed timing information for each individual k-point and clearly
less k-points take less time....

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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