[Wien] SIGSEGV, segmentation fault in lapw1: case of 32 atoms, while no errors on lighter cases

[L. D. Marks]

If you are using ifort, ensure that in .bashrc you have

ulimit -s unlimited

Adding -traceback to the compile options sometimes helps. Also, try
running the specific program (lapw1c here) by hand, e.g. lapw1c lapw1.def
(as appropriate); this sometimes gives more information.

On Fri, 25 Mar 2005, Komolov wrote:

> Dear WIEN users
>
> I got a segmentation fault during lapw1. My diagnostics follows.
>
> I run WIEN2k on a case of 32 atoms (an organic molecule), for this time I set Gmax to 14,
> Gmin is calculated to 8,1632etc
>
> after about 5-15 s of lapw1
> the program stops and
> LAPW1.error says no more than: "error in lapw1"
> and
> STDOUT:
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC        Routine            Line        Source
> lapw1c             08076384  Unknown               Unknown  Unknown
> lapw1c             0808BD92  Unknown               Unknown  Unknown
> lapw1c             00000032  Unknown               Unknown  Unknow
>
> Stack trace terminated abnormally.
>
> This happens while calculation of 2 following lighter cases works nice:
> These lighter cases are:
> 1. The same structure, 32 atoms. I set Gmax to 10 and choose core orbitals separation
> energy in lstart to -4 (instead of -6, recomennded) /average lapw1 execution time here is 12 min/
> 2. An analogous structure consisting of 22 atoms -all other conditions are
> as they are in the error-producing case-/average lapw1 execution time here is 5 min/
>
> I have IntelP4 2,8 GHz, Goto libs, and 1Gb of Ram
> of which about 200Mb is free during the calculations
>
> Please help:
> Can one see which part of a computer such segmentation error concerns?
> Is that so that WIEN stops on an error for heavier cases instead of just working more slow?
> Please send any other of your comments on my story
>
> Alexei Komolov

-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L - marks @ northwestern . edu
http://www.numis.northwestern.edu
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