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<div name="messageBodySection" style="font-size: 14px; font-family: -apple-system, BlinkMacSystemFont, sans-serif;">Hello developers,
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<div>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:</div>
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<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"><span style="font-variant-ligatures: no-common-ligatures">ifort: remark #10397: optimization reports are generated in *.optrpt files in the output location</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"><span style="font-variant-ligatures: no-common-ligatures">write_tensor_field.f90(180): error #6404: This name does not have a type, and must have an explicit type. [DUAL]</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"><span style="font-variant-ligatures: no-common-ligatures"> celldm, at, gcutm, dual, ecutwfc, 100, atm, ityp, zv, &</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"><span style="font-variant-ligatures: no-common-ligatures"><br /></span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"><br /></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);">Apparently, dual is not declared anywhere:<br /></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"><br /></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);">SUBROUTINE write_nics(filename, field)</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> !-----------------------------------------------------------------------</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> !</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> ! ... write the NICS in PP postproc format</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> !</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> USE kinds, ONLY : dp</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> USE io_global, ONLY : stdout, ionode</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> USE fft_base, ONLY : dfftp</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> USE scatter_mod, ONLY : gather_grid</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> USE gvect, ONLY : gcutm</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> USE cell_base, ONLY : at, ibrav, celldm</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> USE ions_base, ONLY : zv, ntyp => nsp, nat, ityp, atm, tau</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> USE gvecw, ONLY : ecutwfc</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> USE pwcom</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> USE gipaw_module</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> !--------------------------------------------------------------------</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> implicit none</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> character*(*) filename</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> real(dp) :: field(dfftp%nnr,3,3,nspin)</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> !-- local variables ----------------------------------------------------</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> character(75), parameter :: title = 'NICS'</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> real(dp), allocatable :: nics(:), aux(:)</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> integer :: ispin</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"><br /></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> allocate(nics(dfftp%nnr))</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> nics = 0.d0</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> do ispin = 1,nspin</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> nics(:) = nics(:) + (field(:,1,1,ispin) + field(:,2,2,ispin) + &</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> field(:,3,3,ispin))/3.d0</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> enddo</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> nics = nics * 1d6</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"><br /></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> ! gather the data </p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> allocate(aux(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x))</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);">#ifdef __MPI</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> call gather_grid (dfftp, nics, aux)</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);">#else</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> aux = nics</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);">#endif</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"><br /></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> if (ionode) then</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> write(stdout, '(5X,''writings NICS to: '',A40)') trim(filename)</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> call plot_io(filename, title, dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, &</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> dfftp%nr1, dfftp%nr2, dfftp%nr3, nat, ntyp, ibrav, &</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> celldm, at, gcutm, <b>dual</b>, ecutwfc, 100, atm, ityp, zv, &</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> tau, aux, 1)</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> endif</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"><br /></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"> deallocate(aux, nics)</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"><br /></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);">end subroutine write_nics</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"><br /></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"><br /></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);">Best Regards</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);">Thorsten</p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Hack; background-color: rgb(255, 255, 255);"><br /></p>
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<div name="messageReplySection" style="font-size: 14px; font-family: -apple-system, BlinkMacSystemFont, sans-serif;"><br />
On 16. Mai 2017, 08:37 -0700, Thorsten Kurth <tkurth@lbl.gov>, wrote:<br />
<blockquote type="cite" style="margin: 5px 5px; padding-left: 10px; border-left: thin solid #1abc9c;">
<div name="messageBodySection" style="font-size: 14px; font-family: -apple-system, BlinkMacSystemFont, sans-serif;">Thanks for all the feedback.
<div><br /></div>
<div>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.</div>
<div><br /></div>
<div>Best Regards</div>
<div>Thorsten</div>
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<div name="messageReplySection" style="font-size: 14px; font-family: -apple-system, BlinkMacSystemFont, sans-serif;"><br />
On 16. Mai 2017, 08:24 -0700, Paolo Giannozzi <p.giannozzi@gmail.com>, wrote:<br />
<blockquote type="cite" style="margin: 5px 5px; padding-left: 10px; border-left: thin solid #e67e22;">Hi Thorsten<br />
<br />
thank you for the info. Please report specific cases of failure with<br />
details. We are in the middle of some extensive changes to I/O and<br />
there might be corner (or not-so-corner) cases that don't work as<br />
hoped.<br />
<br />
Paolo<br />
<br />
On Mon, May 15, 2017 at 7:27 PM, Pietro Delugas <pdelugas@sissa.it> wrote:<br />
<blockquote type="cite" style="margin: 5px 5px; padding-left: 10px; border-left: thin solid #3498db;">Hello Thorsten<br />
<br />
Thanks for signaling us these issues. We will try to fix them soon.<br />
<br />
If the version you have deployed is the tagged 6.1 version the new format<br />
is activated only if you set the "--enable-xml=yes" option while running<br />
the configure script (the default value for this option in 6.1 is no).<br />
This option in 6.1 version defines the preprocessor flag -D__XSD inside<br />
the make.inc file. When this flag is not defined the program is compiled<br />
using the old XML format and discards all code related to new XML output. If<br />
you are using 6.1 check that the -D__XSD option is not there, and you<br />
will be using the old xml format.<br />
<br />
The situation has been reversed in SVN revisions following the 6.1 release;<br />
the default value for the --enable-xml option has been set to "yes" and<br />
you must specify it as "no" for reverting to the old XML format.<br />
<br />
In the development version you can check inside the make.inc file that the<br />
-D__OLDXML preprocessor flag is appended to the DFLAGS. If it is, you are<br />
using old xml format. In case it is not it is sufficient to append it and<br />
recompile from scratch.<br />
<br />
thanks again, greetings Pietro<br />
<br />
<br />
On 15/05/2017 18:01, Stefano Baroni wrote:<br />
<br />
Thank you for your note, Kurth. Please, note that the appropriate address to<br />
report this kind of problems is q-e-developers@qe-forge.org, to I which I am<br />
forwarding this email. I am forwarding to Pietro Delugas as well, who may<br />
give you direct advice on the reported issue. best regards - Stefano B<br />
<br />
On 15 May 2017, at 17:42, Thorsten Kurth <tkurth@lbl.gov> wrote:<br />
<br />
Dear developers, QE maintainers,<br />
<br />
we deployed QE 6.1 on Cori at NERSC and get a lot of error reports which are<br />
IO related. Most of them might be attributed to migrating to a new file<br />
form. The main errors include:<br />
<br />
1) files written by pw.x cannot be read by pw2bgw.x, it complains about a<br />
missing XML.<br />
<br />
2) files written by pw.x cannot be processed by gipaw either.<br />
<br />
Do I need to specify a certain flag to switch to the old formats as long as<br />
the new one is not fully implemented? Or are these two cases supposed to<br />
work?<br />
<br />
Best Regards<br />
Thorsten Kurth<br />
<br />
<br />
<br />
<br />
—<br />
Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me, stefanobaroni<br />
(skype)<br />
<br />
There are two ways of doing a theoretical calculation: you should have<br />
either a clear physical model in mind, or a rigorous mathematical basis. You<br />
have neither. [E. Fermi to F.J. Dyson, as humbly reported by the latter]<br />
<br />
<br /></blockquote>
<br />
<br />
<br />
--<br />
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br />
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br />
Phone +39-0432-558216, fax +39-0432-558222<br /></blockquote>
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