[Wien] Seg Fault during Bandstructure Calculation
Aaron Sutton
asutton at physics.utoronto.ca
Fri Apr 27 19:38:29 CEST 2012
Thank you all very much! Yes, changing the value of NKP to something
larger than 1000 has fixed the issue. I believe I selected 1000 points
when making the k-mesh in XCrysDen, but ended up with 1002 points in
the file. Problem solved!
----------------------------------------------------------------------------
Aaron Sutton
Ph.D. Candidate | University of Toronto
Office: McLennan MP090 | Phone: +1 416 946 3639
Email: asutton at physics.utoronto.ca
On Fri, Apr 27, 2012 at 12:00, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> Hi Aaron,
>
> I think you intended to send your response to the list and not just my
> personal email. Just wanted to let you know.
>
> Kind Regards,
>
> Gavin
>
>
> On 4/27/2012 9:59 AM, Aaron Sutton wrote:
>>
>> Thank you all very much! Yes, changing the value of NKP to something
>> larger than 1000 has fixed the issue. I believe I selected 1000 points
>> when making the k-mesh in XCrysDen, but ended up with 1002 points in
>> the file. Problem solved!
>>
>>
>> ----------------------------------------------------------------------------
>> Aaron Sutton
>> Ph.D. Candidate | University of Toronto
>> Office: McLennan MP090 | Phone: +1 416 946 3639
>> Email: asutton at physics.utoronto.ca
>>
>>
>> On Fri, Apr 27, 2012 at 09:41, Gavin Abo<gsabo at crimson.ua.edu> wrote:
>>>
>>> Dear Aaron,
>>>
>>> Try Prof. Blaha and Georg's solution. If it works without any problems,
>>> updating ifort isn't needed and you can ignore my comment on ifort 11.1
>>> not
>>> working on Lion.
>>>
>>> Best Regards,
>>>
>>> Gavin
>>>
>>>
>>> On 4/27/2012 5:18 AM, Peter Blaha wrote:
>>>>
>>>> This is strange, as setting NKP smaller than the number of k-points does
>>>> not
>>>> give any problems in my tests. Only at the top of case.outputsp you get
>>>> additional
>>>> messages about reallocation.
>>>>
>>>> Anyway, all of you who have problems with spaghetti should test it and
>>>> check
>>>> if they have more than 1000 k-points in there plotting k-mesh.
>>>>
>>>> Am 27.04.2012 10:45, schrieb Georg Eickerling:
>>>>>
>>>>> Dear Prof. Blaha,
>>>>>
>>>>> On 27.04.2012 08:53, Peter Blaha wrote:
>>>>>>
>>>>>> So this is some information.
>>>>>>
>>>>>> In spag.f NKP is originally set to 1000.
>>>>>>
>>>>>> Thus you have more than 1000 k-points in case.klist_band for your
>>>>>> spaghettis ?
>>>>>>
>>>>>> If this is true, increase NKP such that the doreallocate should not be
>>>>>> called
>>>>>> (and thus the error should not appear.
>>>>>>
>>>>>
>>>>> Increasing nkp indeed fixed it for me.
>>>>>
>>>>> Thank you and best regards,
>>>>>
>>>>> Georg Eickerling
>>>>>
>>>>>
>>>>>
>>>>>> Am 27.04.2012 08:15, schrieb Georg Eickerling:
>>>>>>>
>>>>>>> Update from my side:
>>>>>>>
>>>>>>> I already did some debugging and the crash happens for me in spag.f
>>>>>>> (line 128) when doing
>>>>>>>
>>>>>>> call doreallocate ( ngrp,4,NEVL,NKP)
>>>>>>>
>>>>>>> while reading-in the Kpoints from output1 and spaghetti enters these
>>>>>>> allocation steps because of the condition
>>>>>>>
>>>>>>> n_kpt.gt.nkp
>>>>>>>
>>>>>>> regards
>>>>>>>
>>>>>>> Georg Eickerling
>>>>>>>
>>>>>>>
>>>>>>> On 27.04.2012 07:39, Georg Eickerling wrote:
>>>>>>>>
>>>>>>>> OK, so I also tried recompiling with O0 and it did not change
>>>>>>>> anything:
>>>>>>>>
>>>>>>>> $ make clean
>>>>>>>> rm -f reallocate.o modules.o bndind.o bz_lin.o cartco.o clipin.o
>>>>>>>> comprel.o con_ev.o defins.o drawt.o get_ei.o get_k.o inview.o
>>>>>>>> movet.o
>>>>>>>> pgrpnr.o pointi.o psend.o psinit.o spag.o seppt.o transt.o
>>>>>>>> writln.o
>>>>>>>> writs.o writz.o wrtdate.o reallocate.P modules.P bndind.P bz_lin.P
>>>>>>>> cartco.P clipin.P comprel.P con_ev.P defins.P drawt.P get_ei.P
>>>>>>>> get_k.P
>>>>>>>> inview.P movet.P pgrpnr.P pointi.P psend.P psinit.P spag.P seppt.P
>>>>>>>> transt.P writln.P writs.P writz.P wrtdate.P modules.prj bndind.prj
>>>>>>>> bz_lin.prj cartco.prj clipin.prj comprel.prj con_ev.prj defins.prj
>>>>>>>> drawt.prj get_ei.prj get_k.prj inview.prj movet.prj pgrpnr.prj
>>>>>>>> pointi.prj psend.prj psinit.prj spag.prj seppt.prj transt.prj
>>>>>>>> writln.prj
>>>>>>>> writs.prj writz.prj wrtdate.prj reallocate.prj \
>>>>>>>> spaghetti.xref *.mod
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>> make
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c reallocate.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c modules.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c bndind.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c bz_lin.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c cartco.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c clipin.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c comprel.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c con_ev.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c defins.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c drawt.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c get_ei.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c get_k.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c inview.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c movet.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c pgrpnr.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c pointi.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c psend.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c psinit.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c spag.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c seppt.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c transt.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c writln.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c writs.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c writz.f
>>>>>>>> ifort -O0 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>>>>>>>> -traceback -c wrtdate.f
>>>>>>>> ifort -o ./spaghetti reallocate.o modules.o bndind.o bz_lin.o
>>>>>>>> cartco.o
>>>>>>>> clipin.o comprel.o con_ev.o defins.o drawt.o get_ei.o get_k.o
>>>>>>>> inview.o
>>>>>>>> movet.o pgrpnr.o pointi.o psend.o psinit.o spag.o seppt.o
>>>>>>>> transt.o
>>>>>>>> writln.o writs.o writz.o wrtdate.o -O0 -FR -mp1 -w -prec_div -pc80
>>>>>>>> -pad
>>>>>>>> -align -DINTEL_VML -traceback
>>>>>>>> -L/opt/intel/Compiler/11.0/083/mkl/lib/emt64 -pthread -i-static
>>>>>>>>
>>>>>>>>
>>>>>>>> using this binary still results in:
>>>>>>>>
>>>>>>>> x spaghetti
>>>>>>>> Segmentation fault
>>>>>>>> 0.068u 0.020s 0:00.08 100.0% 0+0k 0+8io 0pf+0w
>>>>>>>> error: command /usr/users/eickerling/prog/wien2k11/spaghetti
>>>>>>>> spaghetti.def failed
>>>>>>>>
>>>>>>>>
>>>>>>>> regards
>>>>>>>>
>>>>>>>> Georg Eickerling
>>>>>>>>
>>>>>>>>
>>>>>>>> On 26.04.2012 17:04, Aaron Sutton wrote:
>>>>>>>>>
>>>>>>>>> Hi,
>>>>>>>>> Posted about this a few days ago but got no response. I'm having an
>>>>>>>>> issue running spaghetti. When executing x spaghetti from w2web, I
>>>>>>>>> immediately receive the following:
>>>>>>>>>
>>>>>>>>> Commandline: x spaghetti
>>>>>>>>> Program input is: ""
>>>>>>>>>
>>>>>>>>> Segmentation fault
>>>>>>>>> 0.072u 0.035s 0:00.43 23.2% 0+0k 0+4io 84pf+0w
>>>>>>>>> error: command /Applications/WIEN2K/spaghetti spaghetti.def
>>>>>>>>> failed
>>>>>>>>>
>>>>>>>>> No errors are given when running lawp1 -band from w2web or the
>>>>>>>>> command
>>>>>>>>> line. The k-mesh was created using XCrysDen. Any input into this
>>>>>>>>> issue
>>>>>>>>> would be greatly appreciated as I've made no progress on it in
>>>>>>>>> days.
>>>>>>>>>
>>>>>>>>> Thanks.
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> ----------------------------------------------------------------------------
>>>>>>>>>
>>>>>>>>> Aaron Sutton
>>>>>>>>> Ph.D. Candidate | University of Toronto
>>>>>>>>> Office: McLennan MP090 | Phone: +1 416 946 3639
>>>>>>>>> Email: asutton at physics.utoronto.ca
>>>>>>>>> _______________________________________________
>>>>>>>>> Wien mailing list
>>>>>>>>> Wien at zeus.theochem.tuwien.ac.at
>>>>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>>>>>
>>>>>>>>
>>>>>>>> _______________________________________________
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>>>>>>>
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>>>>>>
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>
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