[Wien] Seg Fault during Bandstructure Calculation

[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
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien