[Wien] *** SPAM *** [5.7] Re: mbj of Diamond
Saeid Jalali
sjalali at phys.ui.ac.ir
Mon Oct 25 16:14:16 CEST 2010
Dear Peter and Martin,
Now, this is the end of evening here, and the time is apt to report to the
mailinglist.
The speed problem was due to our system.
I am very pleased, to inform you that the mbj is now running at third cycles
(up to now) on our case with no problem.
We are eagerly waiting for the final result.
Here, we are deeply thankful to Peter Blaha and Martin Kroker for their
valuable contributions to this work.
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 Saeid Jalali
>Sent: Monday, October 25, 2010 1:42 PM
>To: 'A Mailing list for WIEN2k users'
>Subject: *** SPAM *** [5.7] Re: [Wien] mbj of Diamond
>
>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_fal
>s
>>>> 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_fal
>s
>>>> 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
>
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