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

[Keith R. <kr...@gm...>]

Dear Togo,

We are currently using 1.9.4 with CASTEP (where it went into an infinite 
loop instead), but I tested the "C" testcase with the git head.

Keith Refson


On 06/10/16 14:27, Atsushi Togo wrote:
> 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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>
>