[Wien] Segmentation fault in lapw0 -eece
西村 真一
nishimura at chemsys.t.u-tokyo.ac.jp
Fri Sep 6 03:25:42 CEST 2013
Dear Professor Blaha, Dr. Abo and WIEN2k users,
Thank you very much for your kind replies.
New I have succeeded to eliminate the segmentation fault of "lapw0 -eece".
The "-xHost" of compiler option was causing the problem.
For my Xeon X5570 + ifort (13.1.3) environment,
"-xHost" and "-xSSE4.2" cause the error at line#704 of lapw0.F.
I should be careful for applying the optimization options.
Thanks again,
Nishimura
On 2013/09/05, at 16:10, 西村 真一 <nishimura at chemsys.t.u-tokyo.ac.jp> wrote:
>> I doubt, that TiC is a meaningful case for -eece !!!
> Yes.
> I just wanted to confirm the origin of problem with a simple case.
>
>> Checkout case.clmvalupeece (and dn) files. Do they look ok ?
>> (No ****. NaN, only zeros, ...)
>
> There are no ***** or NaN in case.slmval(up/dn)eece files.
> All the values for Atom1 are seems normal...
>
>
> On 2013/09/05, at 15:57, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
>
>> The ineece file looks ok.
>>
>> I doubt, that TiC is a meaningful case for -eece !!!
>>
>> Checkout case.clmvalupeece (and dn) files. Do they look ok ?
>> (No ****. NaN, only zeros, ...)
>>
>>
>> On 09/05/2013 08:49 AM, 西村 真一 wrote:
>>> Hi Peter,
>>>
>>> My case.ineece file for TiC example is as follow.
>>> -9.0 1 emin natom
>>> 1 1 2 iatom nlorb lorb
>>> HYBR HYBR / EECE mode
>>> 0.25 amount of exact exchange
>>>
>>> Are there any problems with this file?
>>>
>>> On 2013/09/05, at 15:05, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
>>>
>>>> Error in case.ineece ????
>>>>
>>>> Am 05.09.2013 06:29, schrieb 西村 真一:
>>>>> Dear Wien2k users,
>>>>>
>>>>> I met problem in -eece calcualtion.
>>>>> The operation I did was as follow;
>>>>> 1. init
>>>>> 2. runsp
>>>>> 3. save -d xxx
>>>>> 4. edit case.ineece (copied from SRC_templates)
>>>>> 5. runsp -eece
>>>>>
>>>>> After the 2nd lapw2, "x lapw0 -eece" failed.
>>>>> The output is:
>>>>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>>>>> Image PC Routine Line Source
>>>>> lapw0 00000000004804A0 MAIN__ 695 lapw0.F
>>>>> lapw0 000000000040388C Unknown Unknown Unknown
>>>>> libc.so.6 00002B38BDBC3C8D Unknown Unknown Unknown
>>>>> lapw0 0000000000403789 Unknown Unknown Unknown
>>>>> 0.036u 0.004s 0:00.04 75.0% 0+0k 0+40io 0pf+0w
>>>>>
>>>>> The line #695 of lapw0.F for ver.12.1 (#704 for ver.13.1) is
>>>>> clmsp(j,lm1,jatom,1)=clmsp(j,lm1,jatom,1)*sqfp.
>>>>>
>>>>> This problem does not occur in WIEN2k ver.11.1a, while ver.12.1 and ver.13.1 gave the same error.
>>>>> The compiler and the linked libraries are same. (Intel Composer XE 2013.5.192)
>>>>>
>>>>> Thanks in advance,
>>>>>
>>>>> Shinichi Nishimura
>>>>>
>>>>> _______________________________________________
>>>>> Wien mailing list
>>>>> Wien at zeus.theochem.tuwien.ac.at
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>>>>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>>>
>>>>
>>>> --
>>>> -----------------------------------------
>>>> Peter Blaha
>>>> Inst. Materials Chemistry, TU Vienna
>>>> Getreidemarkt 9, A-1060 Vienna, Austria
>>>> Tel: +43-1-5880115671
>>>> Fax: +43-1-5880115698
>>>> email: pblaha at theochem.tuwien.ac.at
>>>> -----------------------------------------
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>>>
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>>
>> --
>>
>> P.Blaha
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>> Email: blaha at theochem.tuwien.ac.at WWW:
>> http://info.tuwien.ac.at/theochem/
>> --------------------------------------------------------------------------
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>
> -------------------------------
> 西村 真一
>
> 東京大学 工学系研究科 化学システム工学専攻
> 山田研究室 主任研究員
>
> 〒113-8656 東京都文京区本郷7-3-1
> 工学部5号館604 山田研究室
> e-mail: nishimura at chemsys.t.u-tokyo.ac.jp
> 電話: 03-5841-7316
> FAX: 03-5841-7316
>
> _______________________________________________
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-------------------------------
西村 真一
東京大学 工学系研究科 化学システム工学専攻
山田研究室 主任研究員
〒113-8656 東京都文京区本郷7-3-1
工学部5号館604 山田研究室
e-mail: nishimura at chemsys.t.u-tokyo.ac.jp
電話: 03-5841-7316
FAX: 03-5841-7316
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