[Q-e-developers] Problems with IO

Wed May 17 17:59:14 CEST 2017

I think I know why: I recently moved around some variables, notably a
few out of "pwcom". If you cannot access the latest svn version of
GIPAW (that compiles), please apply these patches

Paolo

On Wed, May 17, 2017 at 5:20 PM, Thorsten Kurth <tkurth at lbl.gov> wrote:
> Hello developers,
>
> I think I know what the issue is: in my automated build script, gipaw does
> not build and the user who complained used an incompatible version. So what
> happens is, that the compiler complains about:
>
> ifort: remark #10397: optimization reports are generated in *.optrpt files
> in the output location
>
> write_tensor_field.f90(180): error #6404: This name does not have a type,
> and must have an explicit type.   [DUAL]
>
>                    celldm, at, gcutm, dual, ecutwfc, 100, atm, ityp, zv, &
>
>
>
> Apparently, dual is not declared anywhere:
>
>
> SUBROUTINE write_nics(filename, field)
>
>   !-----------------------------------------------------------------------
>
>   !
>
>   ! ... write the NICS in PP postproc format
>
>   !
>
>   USE kinds,           ONLY : dp
>
>   USE io_global,       ONLY : stdout, ionode
>
>   USE fft_base,        ONLY : dfftp
>
>   USE scatter_mod,     ONLY : gather_grid
>
>   USE gvect,           ONLY : gcutm
>
>   USE cell_base,       ONLY : at, ibrav, celldm
>
>   USE ions_base,       ONLY : zv, ntyp => nsp, nat, ityp, atm, tau
>
>   USE gvecw,           ONLY : ecutwfc
>
>   USE pwcom
>
>   USE gipaw_module
>
>   !--------------------------------------------------------------------
>
>   implicit none
>
>   character*(*) filename
>
>   real(dp) :: field(dfftp%nnr,3,3,nspin)
>
>   !-- local variables ----------------------------------------------------
>
>   character(75), parameter :: title = 'NICS'
>
>   real(dp), allocatable :: nics(:), aux(:)
>
>   integer :: ispin
>
>
>   allocate(nics(dfftp%nnr))
>
>   nics = 0.d0
>
>   do ispin = 1,nspin
>
>     nics(:) = nics(:) + (field(:,1,1,ispin) + field(:,2,2,ispin) + &
>
>                          field(:,3,3,ispin))/3.d0
>
>   enddo
>
>   nics = nics * 1d6
>
>
>   ! gather the data
>
>   allocate(aux(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x))
>
> #ifdef __MPI
>
>   call gather_grid (dfftp, nics, aux)
>
> #else
>
>   aux = nics
>
> #endif
>
>
>   if (ionode) then
>
>       write(stdout, '(5X,''writings NICS to: '',A40)') trim(filename)
>
>       call plot_io(filename, title, dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, &
>
>                    dfftp%nr1, dfftp%nr2, dfftp%nr3, nat, ntyp, ibrav, &
>
>                    celldm, at, gcutm, dual, ecutwfc, 100, atm, ityp, zv, &
>
>                    tau, aux, 1)
>
>   endif
>
>
>   deallocate(aux, nics)
>
>
> end subroutine write_nics
>
>
>
> Best Regards
>
> Thorsten
>
>
>
> On 16. Mai 2017, 08:37 -0700, Thorsten Kurth <tkurth at lbl.gov>, wrote:
>
> Thanks for all the feedback.
>
> I will have a closer look at what is going wrong with gipaw, maybe I did not
> pull the latest updates to master from the source. I am using the official
> github mirror but I am not sure if it is 100% in sync with the svn or if it
> lags behind. In any case, I will have a look tomorrow as today our machine
> is in maintenance. So please stay tuned till I can give you updates.
>
> Best Regards
> Thorsten
>
> On 16. Mai 2017, 08:24 -0700, Paolo Giannozzi <p.giannozzi at gmail.com>,
> wrote:
>
> Hi Thorsten
>
> thank you for the info. Please report specific cases of failure with
> details. We are in the middle of some extensive changes to I/O and
> there might be corner (or not-so-corner) cases that don't work as
> hoped.
>
> Paolo
>
> On Mon, May 15, 2017 at 7:27 PM, Pietro Delugas <pdelugas at sissa.it> wrote:
>
> Hello Thorsten
>
> Thanks for signaling us these issues. We will try to fix them soon.
>
> If the version you have deployed is the tagged 6.1 version the new format
> is activated only if you set the "--enable-xml=yes" option while running
> the configure script (the default value for this option in 6.1 is no).
> This option in 6.1 version defines the preprocessor flag -D__XSD inside
> the make.inc file. When this flag is not defined the program is compiled
> using the old XML format and discards all code related to new XML output. If
> you are using 6.1 check that the -D__XSD option is not there, and you
> will be using the old xml format.
>
> The situation has been reversed in SVN revisions following the 6.1 release;
> the default value for the --enable-xml option has been set to "yes" and
> you must specify it as "no" for reverting to the old XML format.
>
> In the development version you can check inside the make.inc file that the
> -D__OLDXML preprocessor flag is appended to the DFLAGS. If it is, you are
> using old xml format. In case it is not it is sufficient to append it and
> recompile from scratch.
>
> thanks again, greetings Pietro
>
>
> On 15/05/2017 18:01, Stefano Baroni wrote:
>
> Thank you for your note, Kurth. Please, note that the appropriate address to
> report this kind of problems is q-e-developers at qe-forge.org, to I which I am
> forwarding this email. I am forwarding to Pietro Delugas as well, who may
> give you direct advice on the reported issue. best regards - Stefano B
>
> On 15 May 2017, at 17:42, Thorsten Kurth <tkurth at lbl.gov> wrote:
>
> Dear developers, QE maintainers,
>
> we deployed QE 6.1 on Cori at NERSC and get a lot of error reports which are
> IO related. Most of them might be attributed to migrating to a new file
> form. The main errors include:
>
> 1) files written by pw.x cannot be read by pw2bgw.x, it complains about a
> missing XML.
>
> 2) files written by pw.x cannot be processed by gipaw either.
>
> Do I need to specify a certain flag to switch to the old formats as long as
> the new one is not fully implemented? Or are these two cases supposed to
> work?
>
> Best Regards
> Thorsten Kurth
>
>
>
>
> —
> Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me, stefanobaroni
> (skype)
>
> There are two ways of doing a theoretical calculation: you should have
> either a clear physical model in mind, or a rigorous mathematical basis. You
> have neither. [E. Fermi to F.J. Dyson, as humbly reported by the latter]
>
>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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