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

Komolov sak at paloma.spbu.ru
Fri Mar 25 11:22:58 CET 2005


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
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