[Wien] Seg Fault during Bandstructure Calculation

Peter Blaha pblaha at theochem.tuwien.ac.at
Fri Apr 27 08:53:10 CEST 2012 

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.


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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