[Wien] lapw1 failed

[Yang Ding]

Dear prof.  Marks,

I reduced the Rkmax to 2.5 , and now calculation is going well. Many 
thanks for the help!

best regards,

Yang Ding

On 4/28/2011 11:49 PM, Laurence Marks wrote:
>
> The size/plane waves scales as Rkmax/min(rmt) so with hydrogen of 0.5 
> rmt 2.5 or so is fine. Look in the faq about hydrogen.
>
> On Apr 28, 2011 11:20 PM, "Yang Ding" <yangding at aps.anl.gov 
> <mailto:yangding at aps.anl.gov>> wrote:
> > Dear Professor Marks,
> >
> > Many thanks for your quick reply. I used default RKMAX 7.0 in
> > calculations. I have read the FAQ on the wien2k web page, but I still
> > have not found the clues.
> > What confused me is that the workstation has 24 GB memory, but why
> > still not enough for the calculations? Would you please educate me a
> > bit on how to increase the memory?
> >
> > I will try RKMAX as 2.5 and increase the RMT of C as you suggested.
> >
> > Thanks again,
> > Yang
> >
> > On 4/28/2011 10:07 PM, Laurence Marks wrote:
> >> Almost certainly it is what it implies -- there is not enough memory
> >> for the calculation to run. Did you run with a small RKMAX, e.g. 2.5?
> >> (Check the FAQ).
> >>
> >> N.B., you may need to use .lcore or increase the RMT of the C
> >> otherwise you lose some of the C 1s core electrons.
> >>
> >> 2011/4/28<yangding at aps.anl.gov <mailto:yangding at aps.anl.gov>>:
> >>> Dear WIEN users,
> >>>
> >>> I am using WIEN10.1 to calculate the CO(C5H5)2 (structure file is 
> attached). However, I always got error message during lapw1 process. 
> There is no detailed error information in the lapw1.error file except 
> for "Error in LAPW1". The Dayfile and STDOUT messages are listed as 
> following. I will appreciate if you could provide any clue on this 
> problem.
> >>>
> >>> regards,
> >>> Yang Ding
> >>>
> >>> ----------------------------------------------------------------------
> >>> System:
> >>> Hardware: HP Z800 workstation (Intel XEON)
> >>> OS: Fedora 11:0
> >>> RAM: 24 GB
> >>> Virtual memory: 32 GB
> >>>
> >>> Dimension parameters:
> >>> NMATMAX = 150000
> >>> NUME = 50000
> >>>
> >>> ----------------------------------------------------------------------
> >>> Dayfile:
> >>>
> >>>
> >>> start (Thu Apr 28 18:54:43 CDT 2011) with lapw0 (1/99 to go)
> >>>
> >>> cycle 1 (Thu Apr 28 18:54:43 CDT 2011) (1/99 to go)
> >>>
> >>>> lapw0 (18:54:43) 83.169u 1.176s 1:24.67 99.5% 0+0k 64496+52288io 
> 88pf+0w
> >>>> lapw1 (18:56:07) 32.515u 0.242s 0:32.81 99.8% 0+0k 104+17936io 0pf+0w
> >>> error: command /home/yang/WIEN/lapw1 lapw1.def failed
> >>>
> >>>> stop error
> >>> ------------------------------------------------------------------
> >>> STDOUT
> >>>
> >>> APW0 END
> >>> forrtl: severe (41): insufficient virtual memory
> >>> Image PC Routine Line Source
> >>> lapw1 000000000051868D Unknown Unknown Unknown
> >>> lapw1 0000000000517195 Unknown Unknown Unknown
> >>> lapw1 00000000004B8130 Unknown Unknown Unknown
> >>> lapw1 000000000047192A Unknown Unknown Unknown
> >>> lapw1 000000000049C395 Unknown Unknown Unknown
> >>> lapw1 000000000044E0FB Unknown Unknown Unknown
> >>> lapw1 0000000000412286 Unknown Unknown Unknown
> >>> lapw1 000000000040DF5D Unknown Unknown Unknown
> >>> lapw1 000000000043436C Unknown Unknown Unknown
> >>> lapw1 0000000000404ABC Unknown Unknown Unknown
> >>> libc.so.6 0000003462C1EA4D Unknown Unknown Unknown
> >>> lapw1 00000000004049B9 Unknown Unknown Unknown
> >>>
> >>>> stop error
> >>> _______________________________________________
> >>> Wien mailing list
> >>> Wien at zeus.theochem.tuwien.ac.at 
> <mailto:Wien at zeus.theochem.tuwien.ac.at>
> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>>
> >>>
> >>
> >>
> >

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