Not sure about this, I've never looked at lstart (my French is bad). I suspect that the initialization of DVC at line 113-114 should be moved to the top safely enough (before line 54) as RELA is an input variable, but I don't know for certain. Try putting a debug line before line 54 of " write(*,*)NSTOP" and see what this gives. If it is zero then something has gone wrong somewhere either in the code or in your case.inst file (try instgen_lapw). I suspect more your case.inst file.
On Thu, Dec 2, 2010 at 11:46 AM, Maxim Rakitin <rms85 at physics.susu.ac.ru> wrote: > Dear Laurence and Hamid, > > I also had such type of problem a week ago. I have these messages on lstart > phase of initialization: > ?echo -e "13\n-7.0" | x lstart > ?SELECT XCPOT: > ?recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) > ? ? ? ? ? ? ? ?5: LSDA > ? ? ? ? ? ? ? 11: WC-GGA (Wu-Cohen 2006) > ? ? ? ? ? ? ? 19: PBEsol-GGA (Perdew etal. 2008) > ?SELECT ENERGY to separate core and valence states: > ?recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) > ?ALTERNATIVELY: specify charge localization > ?(between 0.97 and 1.0) to select core state > forrtl: severe (193): Run-Time Check Failure. The variable 'insld_$DVC' is > being used without being defined > Image ? ? ? ? ? ? ?PC ? ? ? ? ? ? ? ?Routine ? ? ? ? ? ?Line ? ? ? ?Source > lstart ? ? ? ? ? ? 00000000004C787A ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lstart ? ? ? ? ? ? 00000000004C63F5 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lstart ? ? ? ? ? ? 000000000047E006 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lstart ? ? ? ? ? ? 000000000044BDF5 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lstart ? ? ? ? ? ? 000000000044C8A8 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lstart ? ? ? ? ? ? 000000000040CC6A ?insld_ ? ? ? ? ? ? ? ? ? ? 57 ?insld.f > lstart ? ? ? ? ? ? 0000000000422C56 ?MAIN__ ? ? ? ? ? ? ? ? ? ?136 ?lstart.f > lstart ? ? ? ? ? ? 000000000040341C ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > libc.so.6 ? ? ? ? ?00002B34DAEF9B7D ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lstart ? ? ? ? ? ? 0000000000403319 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > 0.000u 0.000s 0:00.00 0.0% ? ? ?0+0k 0+56io 0pf+0w > error: command ? /usr/local/wien2k/lstart lstart.def ? failed > > In my case I compiled lstart using Intel Composer software (ifort 12.0) with > the following options: > -FR -mp1 -w -prec_div -pc80 -pad -align -ip -DINTEL_VML -O3 -xHost -C -g > -traceback > > The -traceback option doesn't return all necessary info, so -C and -g > options give more details. I haven't found the reason of the error and > decided to use ifort 11 instead. In this case there are no error messages. > > Best regards, > ? Maxim Rakitin > ? South Ural State University > ? Chelyabinsk, Russia > ? email: rms85 at physics.susu.ac.ru > ? web: http://www.susu.ac.ru > > > 02.12.2010 21:57, Laurence Marks ?????: >> >> Add -traceback to the compile options (edit the Makefile for lstart), >> recompile, rerun and give the line number where there is a crash. >> >> 2010/12/2 Hamid Abbaszadeh<abbaszadeh.h at gmail.com>: >>> >>> Hi, >>> >>> I complied WIEN2k10.1 in (new) Redhat EL6 with ifor 12.0 + mkl 10.3 >>> without >>> any error or warring. >>> >>> But in TiC case, lstart return this >>> >>> Commandline: x lstart -up >>> Program input is: "13 -6.0 " >>> >>> ? SELECT XCPOT: >>> ? recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) >>> ? ? ? ? ? ? ? ? 5: LSDA >>> ? ? ? ? ? ? ? ?11: WC-GGA (Wu-Cohen 2006) >>> ? ? ? ? ? ? ? ?19: PBEsol-GGA (Perdew etal. 2008) >>> ? SELECT ENERGY to separate core and valence states: >>> ? recommended: -6.0 Ry (check how much core charge leaks out of >>> MT-sphere) >>> ? ALTERNATIVELY: specify charge localization >>> ? (between 0.97 and 1.0) to select core state >>> forrtl: severe (71): integer divide by zero >>> Image ? ? ? ? ? ? ?PC ? ? ? ? ? ? ? ?Routine ? ? ? ? ? ?Line >>> ?Source >>> lstart ? ? ? ? ? ? 00000000004A9608 ?Unknown ? ? ? ? ? ? ? Unknown >>> ?Unknown >>> >>> Stack trace terminated abnormally. >>> 0.000u 0.002s 0:00.00 0.0% ? ? ?0+0k 0+72io 0pf+0w >>> error: command ? /opt/WIEN2k/lstart uplstart.def ? failed >>> >>> What is wrong? >>> >>> >>> >>> On Fri, Nov 19, 2010 at 5:24 PM, C?sar de la Fuente<cesar at unizar.es> >>> ?wrote: >>>> >>>> It works. Thanks you.! >>>> >>>> -----Mensaje original----- >>>> De: wien-bounces at zeus.theochem.tuwien.ac.at >>>> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter >>>> Blaha >>>> Enviado el: viernes, 19 de noviembre de 2010 14:46 >>>> Para: A Mailing list for WIEN2k users >>>> Asunto: Re: [Wien] wien2k flags for ifor 12.0 + mkl 10.3 ? >>>> >>>>> But, how you could fix the compilation error #5012 Cannot open include >>>> >>>> file >>>>> >>>>> 'mkl_vml.fi' for the programs: lapw0, lapw1 and lapw2? >>>> >>>> You have to setup your environment properly by sourcing two setup files >>>> for >>>> compiler >>>> and mkl. >>>> I guess, siteconfig even recommends this to you, otherwise search the >>>> old >>>> mailinglist. >>>> >>>> >>>>> I've also found an additional compilation error probably because some >>>>> kind >>>>> of incompatibility between wien2k-10.1 and the new intel software: >>>>> >>>>> /opt/intel/composerxe-2011.0.084/bin/ia32/icc -c W2kutils.c >>>>> W2kutils.c(131): warning #167: argument of type "void (*)()" is >>>> >>>> incompatible >>>>> >>>>> with parameter of type "__sighandler_t" >>>>> ? ? ? ? ? ? signal ( SIGINT, w2ksignal_int ); ?/* Interrupt */ >>>> >>>> Also this was discussed in the mailing list before, but probably is only >>>> a >>>> warning. >>>> >>>> >>>> -- >>>> >>>> ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? P.Blaha >>>> >>>> -------------------------------------------------------------------------- >>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >>>> Phone: +43-1-58801-15671 ? ? ? ? ? ? FAX: +43-1-58801-15698 >>>> Email: blaha at theochem.tuwien.ac.at ? ?WWW: >>>> http://info.tuwien.ac.at/theochem/ >>>> >>>> -------------------------------------------------------------------------- >>>> _______________________________________________ >>>> 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 >>> >>> >>> -- >>> Hamid Abbaszadeh >>> website: www.respinar.com >>> email: info at respinar.com >>> mobile: +98(914)4132419 >>> >>> _______________________________________________ >>> 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 > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter.
