[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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