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<p>Hi Thorsten</p>
<p>these variables were previously imported implicitly with the
module pwcom, where they were imported from other modules. Now
they have to be imported explicitly from their original modules: <br>
</p>
<p>g from module gvect, <br>
</p>
<p>pi and tpi from the module constants. <br>
</p>
<p>dual from the module gvecs. <br>
</p>
<p>I checked and now the svn version compiles. <br>
</p>
<br>
<div class="moz-cite-prefix">On 17/05/2017 17:58, Thorsten Kurth
wrote:<br>
</div>
<blockquote cite="mid:ca416360-e521-4c30-8ce5-57863821e142@Spark"
type="cite">
<title></title>
<div name="messageBodySection" style="font-size: 14px;
font-family: -apple-system, BlinkMacSystemFont, sans-serif;">Hello
again,
<div><br>
</div>
<div>I fixed the issue by renaming g -> psi (because this is
what it should be I think) and then added </div>
<div><br>
</div>
<div>USE cell_base, ONLY : tpiba<br>
</div>
<div><br>
</div>
<div>to the top. So that is fixed. The next issue arises then in
nmr_routines:</div>
<div><br>
</div>
<div>
<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">nmr_routines.f90(440):
error #6580: Name in only-list does not exist. [PI]</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"> USE
pwcom, ONLY : pi, tpi</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">-----------------------------------^</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">nmr_routines.f90(440):
error #6580: Name in only-list does not exist. [TPI]</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"> USE
pwcom, ONLY : pi, tpi</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">---------------------------------------^</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">nmr_routines.f90(465):
error #6404: This name does not have a type, and must have
an explicit type. [TPI]</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">
arg = (g(1,ig)*tau(1,na) + g(2,ig)*tau(2,na) +
g(3,ig)*tau(3,na)) * tpi</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">----------------------------------------------------------------------------^</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">nmr_routines.f90(481):
error #6404: This name does not have a type, and must have
an explicit type. [PI]</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">
sigma_shape(:,:) = -4.d0*pi * nmr_macroscopic_shape(:,:) *
chi_bare(:,:)</span></p>
</div>
<div><span style="font-variant-ligatures: no-common-ligatures"><br>
</span></div>
<div><span style="font-variant-ligatures: no-common-ligatures"><br>
</span></div>
<div><span style="font-variant-ligatures: no-common-ligatures">looking
into pwcom.f90, that is not there any more. It would be good
if someone can make sure that gipaw compiles and runs
properly. I would do it if I would understand what exactly
the routine is doing but I cannot debug more serious issues
like the one above. So please clone the recent master and
make it compile, that would be great.</span></div>
<div><span style="font-variant-ligatures: no-common-ligatures"><br>
</span></div>
<div><span style="font-variant-ligatures: no-common-ligatures">Best
and thanks</span></div>
<div><span style="font-variant-ligatures: no-common-ligatures">Thorsten</span></div>
</div>
<div name="messageReplySection" style="font-size: 14px;
font-family: -apple-system, BlinkMacSystemFont, sans-serif;"><br>
On 17. Mai 2017, 08:50 -0700, Thorsten Kurth
<a class="moz-txt-link-rfc2396E" href="mailto:tkurth@lbl.gov"><tkurth@lbl.gov></a>, 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;">
<div>hello developers,</div>
<div><br>
</div>
I have fixed the issue by adding a dummy dual because it is
not used for branching or whatever, just user info. But then
I get:
<div><br>
</div>
<div>
<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">velocity.f90(49): error #6404:
This name does not have a type, and must have an
explicit type. [G]</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"> gk = xk(ipol,ik) +
g(ipol,igk_k(ig,ik)) + q(ipol)</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">-------------------------^</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">velocity.f90(50): error #6404:
This name does not have a type, and must have an
explicit type. [TPIBA]</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"> p_psi(ig,ibnd) =
p_psi(ig,ibnd) + gk * tpiba * psi(ig,ibnd)</span></p>
</div>
<div><br>
</div>
<div>looking into the file I find:</div>
<div><br>
</div>
<div>
<div>SUBROUTINE apply_p(psi, p_psi, ik, ipol, q)</div>
<div>
!-----------------------------------------------------------------------</div>
<div> !</div>
<div> ! ... Apply the kinetic part of the velocity
operator</div>
<div> ! ... |p_psi> = (G+k+q/2)_{ipol} |psi></div>
<div> ! </div>
<div> USE kinds, ONLY : DP</div>
<div> USE klist, ONLY : xk, igk_k</div>
<div> USE wvfct, ONLY : nbnd, npwx, npw</div>
<div> USE pwcom</div>
<div> USE gipaw_module, ONLY : nbnd_occ</div>
<div>#ifdef __BANDS</div>
<div> USE mp_bands, ONLY : inter_bgrp_comm</div>
<div> USE mp, ONLY : mp_sum</div>
<div> USE gipaw_module, ONLY : ibnd_start,
ibnd_end</div>
<div>#endif</div>
<div><br>
</div>
<div> !-- parameters
---------------------------------------------------------</div>
<div> IMPLICIT none</div>
<div> INTEGER, INTENT(IN) :: ik ! k-point</div>
<div> INTEGER, INTENT(IN) :: ipol ! cartesian
direction (1..3)</div>
<div> REAL(DP), INTENT(IN) :: q(3)</div>
<div> COMPLEX(DP), INTENT(IN) :: psi(npwx,nbnd)</div>
<div> COMPLEX(DP), INTENT(OUT) :: p_psi(npwx,nbnd)</div>
<div><br>
</div>
<div> !-- local variables
----------------------------------------------------</div>
<div> REAL(DP) :: gk</div>
<div> INTEGER :: ig, ibnd</div>
<div><br>
</div>
<div> do ibnd = 1, nbnd_occ(ik)</div>
<div> do ig = 1, npw</div>
<div> gk = xk(ipol,ik) + g(ipol,igk_k(ig,ik)) +
q(ipol)</div>
<div> p_psi(ig,ibnd) = p_psi(ig,ibnd) + gk * tpiba *
psi(ig,ibnd)</div>
<div> enddo</div>
<div> enddo</div>
<div><br>
</div>
<div>END SUBROUTINE apply_p</div>
</div>
<div><br>
</div>
<div>My question is: is gip really supposed to compile at
this point in time? I am wondering that I get that many
compile errors but nobody noticed it. </div>
<div>If that is something special to the github repo not in
sync with svn or something in my merge (which should not
be the case as I pulled a clean copy from the github and
merged my changed manually into pw.x only, but here gipaw
is not compiling for relatively trivial syntactic
reasons).</div>
<div>I would really encourage to set up a thorough unit
testing and CI system to catch these problems before they
appear. However, can someone help me out with this issue?</div>
<div><br>
</div>
<div>Best Regards</div>
<div>Thorsten Kurth</div>
</div>
<div name="messageReplySection" style="font-size: 14px;
font-family: -apple-system, BlinkMacSystemFont, sans-serif;"><br>
On 17. Mai 2017, 08:22 -0700, Thorsten Kurth
<a class="moz-txt-link-rfc2396E" href="mailto:tkurth@lbl.gov"><tkurth@lbl.gov></a>, wrote:<br>
<blockquote type="cite" style="margin: 5px 5px;
padding-left: 10px; border-left: thin solid #e67e22;">
<div name="messageBodySection" style="font-size: 14px;
font-family: -apple-system, BlinkMacSystemFont,
sans-serif;">Hello developers,
<div><br>
</div>
<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>
<div><br>
</div>
<div>
<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>
</div>
</div>
<div name="messageReplySection" style="font-size: 14px;
font-family: -apple-system, BlinkMacSystemFont,
sans-serif;"><br>
On 16. Mai 2017, 08:37 -0700, Thorsten Kurth
<a class="moz-txt-link-rfc2396E" href="mailto:tkurth@lbl.gov"><tkurth@lbl.gov></a>, wrote:<br>
<blockquote type="cite" style="margin: 5px 5px;
padding-left: 10px; border-left: thin solid #3498db;">
<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>
</div>
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On 16. Mai 2017, 08:24 -0700, Paolo Giannozzi
<a class="moz-txt-link-rfc2396E" href="mailto:p.giannozzi@gmail.com"><p.giannozzi@gmail.com></a>, wrote:<br>
<blockquote type="cite" style="margin: 5px 5px;
padding-left: 10px; border-left: thin solid
#d35400;">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
<a class="moz-txt-link-rfc2396E" href="mailto:pdelugas@sissa.it"><pdelugas@sissa.it></a> wrote:<br>
<blockquote type="cite" style="margin: 5px 5px;
padding-left: 10px; border-left: thin solid
#34495e;">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
<a class="moz-txt-link-abbreviated" href="mailto:q-e-developers@qe-forge.org">q-e-developers@qe-forge.org</a>, 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
<a class="moz-txt-link-rfc2396E" href="mailto:tkurth@lbl.gov"><tkurth@lbl.gov></a> 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 -
<a class="moz-txt-link-freetext" href="http://stefano.baroni.me">http://stefano.baroni.me</a>, 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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