Thank you all very much! Yes, changing the value of NKP to something larger than 1000 has fixed the issue. I believe I selected 1000 points when making the k-mesh in XCrysDen, but ended up with 1002 points in the file. Problem solved!
---------------------------------------------------------------------------- Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca On Fri, Apr 27, 2012 at 12:00, Gavin Abo <gsabo at crimson.ua.edu> wrote: > Hi Aaron, > > I think you intended to send your response to the list and not just my > personal email. ?Just wanted to let you know. > > Kind Regards, > > Gavin > > > On 4/27/2012 9:59 AM, Aaron Sutton wrote: >> >> Thank you all very much! Yes, changing the value of NKP to something >> larger than 1000 has fixed the issue. I believe I selected 1000 points >> when making the k-mesh in XCrysDen, but ended up with 1002 points in >> the file. Problem solved! >> >> >> ---------------------------------------------------------------------------- >> Aaron Sutton >> Ph.D. Candidate | University of Toronto >> Office: McLennan MP090 | Phone: +1 416 946 3639 >> Email: asutton at physics.utoronto.ca >> >> >> On Fri, Apr 27, 2012 at 09:41, Gavin Abo<gsabo at crimson.ua.edu> ?wrote: >>> >>> Dear Aaron, >>> >>> Try Prof. Blaha and Georg's solution. ?If it works without any problems, >>> updating ifort isn't needed and you can ignore my comment on ifort 11.1 >>> not >>> working on Lion. >>> >>> Best Regards, >>> >>> Gavin >>> >>> >>> On 4/27/2012 5:18 AM, Peter Blaha wrote: >>>> >>>> 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 >>>>>>>> >>>>>>>> >>>>>>>> _______________________________________________ >>>>>>>> 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 >>>> >>>> >