Re: [Wien] Minor bug in version 9.4 mixer

2018-08-18 Thread Dr. K. C. Bhamu 
Thanks, Prof. Marks,

I apologize for my mistake but it was at line number 22 so as a non-coding
background Wien2k user I could not get it.
Thanks for the updated file.




Regards
Bhamu



On Sun, Aug 19, 2018 at 12:03 PM, Laurence Marks 
wrote:

> No it needs to be Jac*o*bian not Jacbian. Use the attached.
>
> N.B., the bug only effects the line "write(21,100)Jacobian(1:NJacs) "
> which could give a NaN and crash with some compilation options (not the
> Wien2k defaults).
>
> On Sun, Aug 19, 2018 at 1:23 AM, Dr. K. C. Bhamu 
> wrote:
>
>> Okay,
>> The available part of the code is;
>>
>> !
>> Jacbian=0
>> !
>> rel1=0.5D0
>> rel2=1.D0-rel1
>> if(.not.HaveDiags)then
>> rel2=1.D0
>> rel1=0.D0
>> if(verbose)write(21,101)'Diagonal Reset'
>> !   else
>> !   if(verbose)write(21,101)'Diagonal Used'
>> endif
>>
>>
>> *Maybe we need to make a change as below:*
>>
>> !
>>
>> *!   *
>> *Jacbian=0*
>> rel1=0.5D0
>> rel2=1.D0-rel1
>> if(.not.HaveDiags)then
>> rel2=1.D0
>> rel1=0.D0
>> if(verbose)write(21,101)'Diagonal Reset'
>> !   else
>> !   if(verbose)write(21,101)'Diagonal Used'
>> endif
>>
>>
>>
>>
>> On Sun, Aug 19, 2018 at 11:01 AM, Laurence Marks <
>> l-ma...@northwestern.edu> wrote:
>>
>>> No, add the line Jacobian=0 before it. Do not delete the line rel1=0.5,
>>> that will lead to chaos.
>>>
>>> On Sun, Aug 19, 2018 at 12:10 AM, Dr. K. C. Bhamu 
>>> wrote:
>>>
 In wien2k_18.1 Line number 24 is " rel1=0.5D0"
 You advised changing " rel1=0.5D0" to "Jacobian=0". Right?




 Happy Sunday!!


 regards
 Bhamu



 On Mon, Aug 13, 2018 at 8:34 PM, Laurence Marks <
 l-ma...@northwestern.edu> wrote:

> Line 24 of ScaleDiag.F, please change to
> Jacobian=0
>
> (It was a typo, the version shipped has "Jacbian")
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity,
> www.cfw.org/100-percent
> 
> Co-Editor, Acta Cryst A
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
> e...@zeus.theochem.tuwien.ac.at/index.html
> 
>
>

>>>
>>>
>>> --
>>> Professor Laurence Marks
>>> "Research is to see what everybody else has seen, and to think what
>>> nobody else has thought", Albert Szent-Gyorgi
>>> www.numis.northwestern.edu ; Corrosion in 4D:
>>> MURI4D.numis.northwestern.edu
>>> Partner of the CFW 100% program for gender equity,
>>> www.cfw.org/100-percent
>>> 
>>> Co-Editor, Acta Cryst A
>>>
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> 
>>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>>> e...@zeus.theochem.tuwien.ac.at/index.html
>>>

Re: [Wien] Minor bug in version 9.4 mixer

2018-08-18 Thread Laurence Marks 
No it needs to be Jac*o*bian not Jacbian. Use the attached.

N.B., the bug only effects the line "write(21,100)Jacobian(1:NJacs) " which
could give a NaN and crash with some compilation options (not the Wien2k
defaults).

On Sun, Aug 19, 2018 at 1:23 AM, Dr. K. C. Bhamu 
wrote:

> Okay,
> The available part of the code is;
>
> !
> Jacbian=0
> !
> rel1=0.5D0
> rel2=1.D0-rel1
> if(.not.HaveDiags)then
> rel2=1.D0
> rel1=0.D0
> if(verbose)write(21,101)'Diagonal Reset'
> !   else
> !   if(verbose)write(21,101)'Diagonal Used'
> endif
>
>
> *Maybe we need to make a change as below:*
>
> !
>
> *!   *
> *Jacbian=0*
> rel1=0.5D0
> rel2=1.D0-rel1
> if(.not.HaveDiags)then
> rel2=1.D0
> rel1=0.D0
> if(verbose)write(21,101)'Diagonal Reset'
> !   else
> !   if(verbose)write(21,101)'Diagonal Used'
> endif
>
>
>
>
> On Sun, Aug 19, 2018 at 11:01 AM, Laurence Marks  > wrote:
>
>> No, add the line Jacobian=0 before it. Do not delete the line rel1=0.5,
>> that will lead to chaos.
>>
>> On Sun, Aug 19, 2018 at 12:10 AM, Dr. K. C. Bhamu 
>> wrote:
>>
>>> In wien2k_18.1 Line number 24 is " rel1=0.5D0"
>>> You advised changing " rel1=0.5D0" to "Jacobian=0". Right?
>>>
>>>
>>>
>>>
>>> Happy Sunday!!
>>>
>>>
>>> regards
>>> Bhamu
>>>
>>>
>>>
>>> On Mon, Aug 13, 2018 at 8:34 PM, Laurence Marks <
>>> l-ma...@northwestern.edu> wrote:
>>>
 Line 24 of ScaleDiag.F, please change to
 Jacobian=0

 (It was a typo, the version shipped has "Jacbian")

 --
 Professor Laurence Marks
 "Research is to see what everybody else has seen, and to think what
 nobody else has thought", Albert Szent-Gyorgi
 www.numis.northwestern.edu ; Corrosion in 4D:
 MURI4D.numis.northwestern.edu
 Partner of the CFW 100% program for gender equity,
 www.cfw.org/100-percent
 
 Co-Editor, Acta Cryst A

 ___
 Wien mailing list
 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 
 SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
 e...@zeus.theochem.tuwien.ac.at/index.html
 


>>>
>>
>>
>> --
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> www.numis.northwestern.edu ; Corrosion in 4D:
>> MURI4D.numis.northwestern.edu
>> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percen
>> t
>> 
>> Co-Editor, Acta Cryst A
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> 
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>> e...@zeus.theochem.tuwien.ac.at/index.html
>> 
>>
>>
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.n

Re: [Wien] Minor bug in version 9.4 mixer

2018-08-18 Thread Dr. K. C. Bhamu 
Okay,
The available part of the code is;

!
Jacbian=0
!
rel1=0.5D0
rel2=1.D0-rel1
if(.not.HaveDiags)then
rel2=1.D0
rel1=0.D0
if(verbose)write(21,101)'Diagonal Reset'
!   else
!   if(verbose)write(21,101)'Diagonal Used'
endif


*Maybe we need to make a change as below:*

!

*!   *
*Jacbian=0*
rel1=0.5D0
rel2=1.D0-rel1
if(.not.HaveDiags)then
rel2=1.D0
rel1=0.D0
if(verbose)write(21,101)'Diagonal Reset'
!   else
!   if(verbose)write(21,101)'Diagonal Used'
endif




On Sun, Aug 19, 2018 at 11:01 AM, Laurence Marks 
wrote:

> No, add the line Jacobian=0 before it. Do not delete the line rel1=0.5,
> that will lead to chaos.
>
> On Sun, Aug 19, 2018 at 12:10 AM, Dr. K. C. Bhamu 
> wrote:
>
>> In wien2k_18.1 Line number 24 is " rel1=0.5D0"
>> You advised changing " rel1=0.5D0" to "Jacobian=0". Right?
>>
>>
>>
>>
>> Happy Sunday!!
>>
>>
>> regards
>> Bhamu
>>
>>
>>
>> On Mon, Aug 13, 2018 at 8:34 PM, Laurence Marks > > wrote:
>>
>>> Line 24 of ScaleDiag.F, please change to
>>> Jacobian=0
>>>
>>> (It was a typo, the version shipped has "Jacbian")
>>>
>>> --
>>> Professor Laurence Marks
>>> "Research is to see what everybody else has seen, and to think what
>>> nobody else has thought", Albert Szent-Gyorgi
>>> www.numis.northwestern.edu ; Corrosion in 4D:
>>> MURI4D.numis.northwestern.edu
>>> Partner of the CFW 100% program for gender equity,
>>> www.cfw.org/100-percent
>>> 
>>> Co-Editor, Acta Cryst A
>>>
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> 
>>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>>> e...@zeus.theochem.tuwien.ac.at/index.html
>>> 
>>>
>>>
>>
>
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/index.html
>
>
___
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Re: [Wien] Minor bug in version 9.4 mixer

2018-08-18 Thread Laurence Marks 
No, add the line Jacobian=0 before it. Do not delete the line rel1=0.5,
that will lead to chaos.

On Sun, Aug 19, 2018 at 12:10 AM, Dr. K. C. Bhamu 
wrote:

> In wien2k_18.1 Line number 24 is " rel1=0.5D0"
> You advised changing " rel1=0.5D0" to "Jacobian=0". Right?
>
>
>
>
> Happy Sunday!!
>
>
> regards
> Bhamu
>
>
>
> On Mon, Aug 13, 2018 at 8:34 PM, Laurence Marks 
> wrote:
>
>> Line 24 of ScaleDiag.F, please change to
>> Jacobian=0
>>
>> (It was a typo, the version shipped has "Jacbian")
>>
>> --
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> www.numis.northwestern.edu ; Corrosion in 4D:
>> MURI4D.numis.northwestern.edu
>> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percen
>> t
>> 
>> Co-Editor, Acta Cryst A
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> 
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>> e...@zeus.theochem.tuwien.ac.at/index.html
>> 
>>
>>
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
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Re: [Wien] Minor bug in version 9.4 mixer

2018-08-18 Thread Dr. K. C. Bhamu 
In wien2k_18.1 Line number 24 is " rel1=0.5D0"
You advised changing " rel1=0.5D0" to "Jacobian=0". Right?




Happy Sunday!!


regards
Bhamu



On Mon, Aug 13, 2018 at 8:34 PM, Laurence Marks 
wrote:

> Line 24 of ScaleDiag.F, please change to
> Jacobian=0
>
> (It was a typo, the version shipped has "Jacbian")
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/index.html
>
>
___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
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[Wien] Minor bug in version 9.4 mixer

2018-08-16 Thread Laurence Marks 
Line 24 of ScaleDiag.F, please change to
Jacobian=0

(It was a typo, the version shipped has "Jacbian")

-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html