[Wien] Seg Fault during Bandstructure Calculation

Peter Blaha pblaha at theochem.tuwien.ac.at
Fri Apr 27 12:18:46 CEST 2012 

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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-- 

                                       P.Blaha
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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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