[Wien] mbj of Diamond

Saeid Jalali sjalali at phys.ui.ac.ir
Mon Oct 25 12:11:33 CEST 2010


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
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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
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>>
>> _______________________________________________
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>
>--
>
>                                       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/
>------------------------------------------------------------------------
>--
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