[Wien] The mail to wien2k mailing list.

[Georg Eickerling]

> Do you really run WIEN2k in Windows 8 OS?!
> 

I doubt it looking at the commands that are used: head, cat, tail, cp, rm,
sed, time...

But anyways, I think WIEN itself is quite verbose on timings. Are you sure you
need more information than is given already? Looking in for example
case.output1 I see things like

Time for al,bl    (hamilt, cpu/wall) :          0.2         0.1
Time for legendre (hamilt, cpu/wall) :          0.3         0.2
Time for phase    (hamilt, cpu/wall) :          1.2         1.1
Time for us       (hamilt, cpu/wall) :          3.3         1.7
Time for overlaps (hamilt, cpu/wall) :          0.8         0.8
Time for distrib  (hamilt, cpu/wall) :          0.2         0.2
Time sum iouter   (hamilt, cpu/wall) :          6.1         4.3
 number of local orbitals, nlo (hamilt)      124
       allocate YL           2.8 MB          dimensions    15  2913     4
       allocate phsc         0.0 MB          dimensions  2913
Time for los      (hamilt, cpu/wall) :          0.3         0.2
Time for alm         (hns) :          0.3
Time for vector      (hns) :          2.2
Time for vector2     (hns) :          2.1
Time for VxV         (hns) :          7.4
Wall Time for VxV    (hns) :          0.1

In case.output2 there is

   =====>>> CPU TIME SUMMARY

            TOTAL       :    563.5     ... 100. PERCENT
            PART FERMI  :      0.2     ...   0. PERCENT
            PART CLM    :    517.0     ...  92. PERCENT
            PART FOURIR :     46.3     ...   8. PERCENT


   =====>>> WALL TIME SUMMARY

            TOTAL       :    352.4     ... 100. PERCENT
            PART FERMI  :      0.2     ...   0. PERCENT
            PART CLM    :    305.9     ...  87. PERCENT
            PART FOURIR :     46.3     ...  13. PERCENT


So even the sub-steps are printed and finally, in the case.dayfile you get

>   lapw0       (08:04:23) 7.516u 0.032s 0:07.64 98.6%  0+0k 0+5120io 0pf+0w
>   lapw1       (08:04:31) 10444.316u 116.259s 47:57.92 366.9%  0+0k 0+1223432io 0pf+0w
>   lapw2       (08:52:29) 565.815u 17.037s 5:53.52 164.8%      0+0k 0+6080io 0pf+0w
>   lcore       (08:58:22) 0.044u 0.000s 0:00.04 100.0% 0+0k 0+552io 0pf+0w
>   mixer       (08:58:23) 0.772u 0.032s 0:00.52 153.8% 0+0k 0+8616io 0pf+0w

for each cycle and sub-step in the SCF which seems to be exactly the output you
want to generate by your time command?

And to answer your specific question:

You need to check whether "wien2k.32bits.in0" really exists,
the missing "unit 5" is the in0 file as the error message states. 

Hint: The steps you are quoting before running lapw0 just do some
search/replace/rename tricks, but won't create the input itself apart from
the .def, so the question is which files this "cp *.*" includes and if the case
was properly initiated by init_lapw before.

cheers

Georg



> With regards
> K. Balamurugan
> 
> Quoting muhammed thaha hashim <mthaha1989 at gmail.com>:
> 
> > I am running Wien2k 32bits with windows 8 operating system .
> >
> > I am a grad student. My goal is evaluate the performance of Wein2k on
> > distributed systems.
> >
> > Currently I am running Wien2k on my laptop. My goal is to find the time
> > taken at various stages (lapw0, lapw1, lapw2,sumpara) in the workflow of
> > wien2k.
> >
> > The steps that I followed are :
> >
> > cp atype/*.* .
> >                     head -2 atype.in1 | split -1
> >                     cat xab | sed "s/.\../5.5/g" >> xaa
> >                     tail -24 atype.in1 >> xaa
> >                     cat xaa > atype.in1
> >                     rm xa*
> >             time -p x -d lapw0
> >             time -p lapw0 lapw0.def
> >
> > time -p x -d lapw0 generates lapw0.def. But, time -p lapw0 lapw0.def
> > produces a single line of error namely LAPW0 - Error.
> >
> > The content of lapw0.error is as follows
> >
> >  'LAPW0' - can't open unit:
> > 5
> >  'LAPW0' -        filename:
> > wien2k.32bits.in0
> >  'LAPW0' -          status: old          form: formatted
> >
> > What is the reason for this error? Could somebody please guide me through
> > this.
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/pgp-signature
Size: 473 bytes
Desc: Digitale Signatur von OpenPGP
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150522/5366a74b/attachment.sig>