After 2.5 hours the "lapw0 -grr" has finished its work, and now lapw0 is running.
Yes, we set the option to 50 in case.in0_grr: TOT 50 (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA) R2V IFFT (R2V) 144 144 144 2.00 min IFFT-parameters, enhancement factor And to 28 in case.in0 TOT 28 (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA) R2V IFFT (R2V) 144 144 144 2.00 min IFFT-parameters, enhancement factor If option 50 does not call brj, so your changes should not affect the speed. I will reboot our system to make sure about its free ram and swap memories and try again. I will report back the result at the end of this evening. 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 1:12 PM >To: A Mailing list for WIEN2k users >Subject: *** SPAM *** [5.7] Re: [Wien] mbj of Diamond > >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/ >------------------------------------------------------------------------ >-- >_______________________________________________ >Wien mailing list >Wien at zeus.theochem.tuwien.ac.at >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien