[Wien] SCF crash, XLF IBM

[Luis Ogando]

   Thank you, Prof. Blaha and Prof. Marks !

   I will ask them about the libraries order.

   All the best,
                  Luis




2013/3/22 Laurence Marks <L-marks at northwestern.edu>

> Peter may want to know the full list (his email crossed as I composed
> this); if there is anything on the mixer or mini please send those to
> me.
>
> One thing as I have been working with someone else who also has aix.
> The essl library has some routines with the same names as those in
> lapack but different arguments. For certain parts of the mixer do not
> work if they are linked against essl first, so compilation options
> need to have (if essl is used)  "-llapack and -lessl" so lapack is
> searched first. They probably already know this.
>
> On Fri, Mar 22, 2013 at 8:41 AM, Luis Ogando <lcodacal at gmail.com> wrote:
> > Dear Prof. Blaha, Marks and WIEN2k community,
> >
> >    First of all, I would like to thank your comments on my IBM/XLF
> problem.
> >    About the suggestion given by Prof. Blaha, people from RES believe
> that
> > the problem is in the writing of case.energy (number of lines, ...) and
> not
> > in the reading. Could you please indicate "who" writes case.energy ?
> >
> >    About the changes made in the code (asked by Prof. Marks), they sent
> me
> > some information:
> >
> >
> ===================================================================================================
> >
> > SRC_lapw0:
> >
> > lapw0.F
> >
> > *line 256: line break inside a string, solution:
> >
> > if ((alphax .lt. 0d0) .or. (alphax .gt. 1d0)) stop 'error in case.inhf:&
> > & the fraction of HF exchange should be between 0 and 1'
> >
> > *several lines: comparison among logical values
> >  .neq. and .eq. changed by .neqv. and .eqv.
> >
> > vx_screened.f:
> >
> > * line 47: .eqv.
> >
> > SRC_lapw1:
> >
> > inilpw.f
> >
> > *line 229: comment with # changed by !
> >
> > SRC_hf:
> >
> > calc_exhf.f
> >
> > several lines : line break inside a format: solution:
> >
> >
> > write(6,'("valence-valence HF exchange energy in sphere ",i4,&
> > & " (mult=",i4,") = ",f22.8," Ry")') &
> >
> > calc_exhfvv_tmp_.F
> >
> > line 138.40: 1512-050 (W) Field separator is missing, in literal FMT
> > specifier, after edit descriptor ".  A comma is assumed.
> >
> > WE DO NOT UNDERSTAND THIS ASSUMPTION
> >
> > * line 269: changed
> > igv = (/ 1:ng /) by
> >
> > igv = (/ (i,i=1,ng) /)
> >
> > * line 272: changed
> > igv = (/ 1:(igs-1),(igs+1):ng /) by
> >
> > igv = (/ (i,i=1,igs-1),(i,i=igs+1,ng) /)
> >
> > calc_h.F:
> >
> > * line 290:
> >
> > indexb(1:nbf,1) = (/1:nbf/) by
> >
> > indexb(1:nbf,1) = (/ (i,i=1,nbf) /)
> >
> > * line 421:
> >
> > the same
> >
> > * line 424:
> >
> > again
> >
> > * problems with line break (&) in many lines
> > (1037,1038,1039, 1053, 1054, 1055)
> >
> > calc_rhovalvxsl.F
> >
> > * line breaks
> >
> > * line 25:
> > r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/1:nr/))-1d0)) by
> >
> > r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (i,i=1,nr) /))-1d0))
> >
> > calc_ucuchucuc.f
> >
> > line 33:
> >
> >
> > r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0)
> >
> >
> > calc_uu.f
> >
> > line 23:
> >
> >
> >  r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (i,i=1,nr) /))-1d0))
> >
> > calc_uuchucu.f
> >
> > line 33:
> >
> >
> > r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0))
> >
> >
> > calc_uuchucuh.f
> >
> > line 35:
> >
> >
> > r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0))
> >
> > calc_uuguu.f
> >
> > line 33
> >
> >
> > r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0))
> >
> > calc_uuguuh.f
> >
> > line 35: the same
> >
> > calc_uui.f
> >
> > line 33: the same
> >
> > calc_uuih.f.
> >
> > line 35: the same
> >
> > calc_uvxslug.f
> >
> >
> >    And it goes on repeating these kinds of problems !!!
> >
> >
> ===================================================================================================
> >
> >    Now, they are compiling WIEN2k with lower optimization flags. Let's
> see
> > if anything changes.
> >    All the best,
> >                   Luis
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
> _______________________________________________
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>
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