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 >>> >>> _______________________________________________ >>> 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 >
