[Wien] lapw1 failed

[Peter Blaha]

But check the final results with RKMAX 3 or 3.5 !!

Am 29.04.2011 23:44, schrieb 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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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------