Re: [Spglib-users] Segfault with out-of-box fractional co-ordinates

[Atsushi T. <atz...@gm...>]

Hi Keith,

I confirmed the problem happening when atoms are very out of the box.
Segfault is related but another problem I think. Which version of
spglib do you use?

Thanks,

Togo

On Thu, Oct 6, 2016 at 1:04 PM, Keith Refson <kr...@gm...> wrote:
> Hi,
>
> I have a case where "spg_get_multiplicity" segfaults if the fractional
> co-ordinates of atoms are outside the primitive cell.
>
> The attached testcase segfaults and gives a valgrind traceback of:
>
>
> ==7780== Invalid read of size 8
> ==7780==    at 0x4E459FC: get_operations (symmetry.c:247)
> ==7780==    by 0x4E418AA: search_spacegroup (spacegroup.c:293)
> ==7780==    by 0x4E42494: spa_get_spacegroup (spacegroup.c:224)
> ==7780==    by 0x4E42B65: get_dataset (spglib.c:811)
> ==7780==    by 0x4E437B6: get_multiplicity (spglib.c:1016)
> ==7780==    by 0x4E437B6: spg_get_multiplicity (spglib.c:331)
> ==7780==    by 0x4012F5: test_spg_get_multiplicity_1 (in
> /home/kr/CASTEP/BUGS/Chris_Symmetry_Cmca/out-of-cell)
> ==7780==    by 0x4009BA: main (in
> /home/kr/CASTEP/BUGS/Chris_Symmetry_Cmca/out-of-cell)
> ==7780==  Address 0x0 is not stack'd, malloc'd or (recently) free'd
>
> Keith Refson
>
>
>
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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...