[Wien] Seg Fault during Bandstructure Calculation

[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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