lapw0 -grr uses case.in0_grr and this should have option 50 Option 50 does not call subroutine brj
Am 25.10.2010 11:30, schrieb Saeid Jalali: > Dear Peter, > > Thank you for your reply and valuable comment. > I replaced the latest brj.f. This time the segmentation fault occurred at > line 103 of the brj.f. > As soon as I received your following comment on "ir", then I removed all the > references to "ir" from the latest brj.f. > I tested the diamond. I am pleased to inform you that the mbj works fine for > the diamond now--all my thanks to you and Martin. > > Then I ran the mbj for our case. However, we have still trouble in running > mbj for our cases: > This is more than two hours that the "lapw0 -grr" is running for one of our > case. > I agree that our system is slow, and I do not have access to fast computer. > But our computer could run the "lapw0 -grr" within 14 minutes employing the > original mbj of the current v10.1 on the web for our one of cases. > > Is the lapw0 trapped in a loop in brj.f? > > Sincerely yours, > S. Jalali > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ > Saeid Jalali Asadabadi, > Department of Physics, Faculty of Science, > University of Isfahan (UI), Hezar Gerib Avenue, > 81744 Isfahan, Iran. > Phones: > Dep. of Phys. :+98-0311-793 2435 > Office :+98-0311-793 4176 > Fax No. :+98-0311-793 2409 > E-mail :sjalali at phys.ui.ac.ir > :sjalali at sci.ui.ac.ir > :sjalali at mailaps.org > :saeid.jalali.asadabadi at gmail.com > :s_jalali_a at yahoo.com > Homepage :http://sci.ui.ac.ir/~sjalali > www :http://www.ui.ac.ir > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ > > >> -----Original Message----- >> From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien- >> bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha >> Sent: Monday, October 25, 2010 9:25 AM >> To: A Mailing list for WIEN2k users >> Subject: *** SPAM *** [5.7] Re: [Wien] mbj of Diamond >> >> Sorry, again. >> >> I'm using a new WIEN2k version (not released yet) and the new brj.f is >> not compatible with >> the WIENM2k_10.1 version. >> >> Simply remove all references to "ir" (it is used only as guide for >> printing warnings). >> >> Regards >> >> Am 25.10.2010 07:09, schrieb Saeid Jalali: >>> Dear Prof. Kroker, >>> >>> I could print the "tau", "tauw", and "iint": >>> print*,'tau=',tau,'tauw=',tauw,'iint=',iint >>> if(tau.eq.tauw .and. ir.gt.900.and.iint.lt.10) then >>> >>> >> print*,'int:rho,tauw,grho,g2rho',rho,tau,grho,g2rho,'tauwrong=',tau_fals >> ch >>> iint=iint+1 >>> endif >>> >>> and the result is: >>> >>> tau= 15534.6272805818 tauw= 15534.6272805818 iint= >> 0 >>> forrtl: severe (174): SIGSEGV, segmentation fault occurred >>> Image PC Routine Line >> Source >>> >>> lapw0 000000000040ABA9 brj_ 48 >> brj.f >>> ... >>> >>> Then, I tried to print "ir" as well: >>> print*,'ir=',ir >>> print*,'tau=',tau,'tauw=',tauw,'iint=',iint >>> if(tau.eq.tauw .and. ir.gt.900.and.iint.lt.10) then >>> >>> >> print*,'int:rho,tauw,grho,g2rho',rho,tau,grho,g2rho,'tauwrong=',tau_fals >> ch >>> iint=iint+1 >>> endif >>> >>> and the result is: >>> forrtl: severe (174): SIGSEGV, segmentation fault occurred >>> Image PC Routine Line >> Source >>> >>> lapw0 000000000040A482 brj_ 36 >> brj.f >>> >>> The line 36 starts with an "if" clause: >>> >>> if(tau.eq.tauw .and. >> rho.lt.10.d0.and.ir.lt.900.and.isphere.eq.0) >>> then >>> >>> >> print*,'sphere:rho,tauw,grho,g2rho',rho,tau,grho,g2rho,'tauwrong=',tau_f >> alsc >>> h >>> isphere=1 >>> endif >>> >>> Then, I tried to print the "ir" before line 36: >>> >>> print*,'ir=',ir >>> >>> if(tau.eq.tauw .and. >> rho.lt.10.d0.and.ir.lt.900.and.isphere.eq.0) >>> then >>> >>> >> print*,'sphere:rho,tauw,grho,g2rho',rho,tau,grho,g2rho,'tauwrong=',tau_f >> alsc >>> h >>> isphere=1 >>> endif >>> >>> The result is: >>> forrtl: severe (174): SIGSEGV, segmentation fault occurred >>> Image PC Routine Line >> Source >>> >>> lapw0 000000000040A4D7 brj_ 35 >> brj.f >>> >>> So the error as you nicely expected comes from the "ir". >>> >>> In the last brj.f subroutine the "ir" was not used: >>> SUBROUTINE BRJ(RHO,GRHO,G2RHO,TAU,VXBRJ) >>> !A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989). >>> !A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006). >>> >>> But, in the new brj.f subroutine the "ir" is used: >>> SUBROUTINE BRJ(RHO,GRHO,G2RHO,TAU,VXBRJ,ir) >>> !A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989). >>> !A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006). >>> >>> >>> Sincerely yours, >>> S. Jalali >>> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ >>> Saeid Jalali Asadabadi, >>> Department of Physics, Faculty of Science, >>> University of Isfahan (UI), Hezar Gerib Avenue, >>> 81744 Isfahan, Iran. >>> Phones: >>> Dep. of Phys. :+98-0311-793 2435 >>> Office :+98-0311-793 4176 >>> Fax No. :+98-0311-793 2409 >>> E-mail :sjalali at phys.ui.ac.ir >>> :sjalali at sci.ui.ac.ir >>> :sjalali at mailaps.org >>> :saeid.jalali.asadabadi at gmail.com >>> :s_jalali_a at yahoo.com >>> Homepage :http://sci.ui.ac.ir/~sjalali >>> www :http://www.ui.ac.ir >>> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ >>> >>> >>>> -----Original Message----- >>>> From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien- >>>> bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Martin Kroeker >>>> Sent: Monday, October 25, 2010 1:48 AM >>>> To: wien at zeus.theochem.tuwien.ac.at >>>> Subject: *** SPAM *** [5.7] [Wien] mbj of Diamond >>>> >>>> This is getting stranger and stranger. So the "print" in itself does >> not >>>> cause the crash, nor do any of the values that are to be printed. >>>> That only leaves the tau, ir and iint of the "if" clause. >>>> What happens if you try to print those ? tau is probably harmless, as >>>> it appears in several comparisons before the one on line 46/47, iint >> has >>>> little chance to get corrupted as well, but maybe we enter brl() with >> an >>>> invalid "ir" parameter. (rho is above 10.d0, so the two preceding >> "if" >>>> statements could be decided without checking ir, so this will be the >>>> first time that ir is used). >>>> -- >>>> Dr. Martin Kroeker martin at ruby.chemie.uni-freiburg.de >>>> c/o Prof.Dr. Caroline Roehr >>>> Institut fuer Anorganische und Analytische Chemie der Universitaet >>>> Freiburg >>>> >>>> _______________________________________________ >>>> 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 >> >> -- >> >> 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 -- 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/ --------------------------------------------------------------------------