<div dir="ltr"><div dir="ltr"><div>One more try: in xanes_dipole.f90, around line 144, change this assignment:<span class="gmail-im"><br> aux(1:nrc) = rgrid(xiabs)%r(1:nrc) * &<br></span><span class="gmail-im"> paw_recon(xiabs)%aephi(ip)%<wbr>psi(1:nrc) * &<br> core_wfn(1:nrc)<br><br></span></div>to a do loop:<br><br> DO is = 1,nrc<br> aux(is) = rgrid(xiabs)%r(is) * &<br> paw_recon(xiabs)%aephi(ip)%<wbr>psi(is) * &<br> core_wfn(is)<span class="gmail-im"><br></span> ENDDO<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On 19 September 2016 at 21:08, Lori 91 <span dir="ltr"><<a href="mailto:lorechimica91@hotmail.it" target="_blank">lorechimica91@hotmail.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="word-wrap:break-word">
Dear Lorenzo
<div>I replaced Real(dp), Intent(in) :: y(:),x(:) with Real(dp), Intent(in) :: y(n),x(n) and recompiled xspectra but the problem it’s the same i found segmentation fault.</div>
<div>Thanks to help me with this problem</div>
<div>dearly</div><span class="HOEnZb"><font color="#888888">
</font></span><div><span class="HOEnZb"><font color="#888888">lorenzo</font></span><div><div class="h5"><br>
<div>
<blockquote type="cite">
<div>Il giorno 19 set 2016, alle ore 16:37, Lori 91 <<a href="mailto:lorechimica91@hotmail.it" target="_blank">lorechimica91@hotmail.it</a>> ha scritto:</div>
<br>
<div>
<div dir="auto">
<div>Hi Lorenzo </div>
<div>I tried on Ubuntu 14.04 LTS with ifort 14.02 and 16.01 and 16.02 and the problem it is the same.</div>
<div>On my personal Mac I compiled the serial version of QE 5.4 with Intel compiler 16.02 and I found no problem in XSpectra and GIPAW....</div>
<div>Now I will try what you told me and I will wait the new version of QE</div>
<div>Thanks a lot </div>
<div>Lorenzo <br>
<br>
</div>
<div><br>
Il giorno 19 set 2016, alle ore 14:36, Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr" target="_blank">lorenzo.paulatto@impmc.upmc.<wbr>fr</a>> ha scritto:<br>
<br>
</div>
<blockquote type="cite">
<div>
<div dir="ltr">
<div>
<div>
<div>Hello Lorenzo,<br>
</div>
the issue about GIPAW comes fro ma mismatch of internal indexes, it is actually fixed in the development version. The XSpectra one is a bit more tricky, it appears to only come on ifort 13 with vectorization turned on (which is the default), or maybe a mix
of explicit and implicit array size. A quick workaround (try it please, and let me know if it also works for you) is to change line 19 of radin_mod.f90 from<br>
</div>
Real(dp), Intent(in) :: y(:),x(:)<br>
to<br>
Real(dp), Intent(in) :: y(n),x(n)<br>
<br>
</div>
thank you for reporting!</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On 24 May 2016 at 18:48, Lorenzo Donà <span dir="ltr">
<<a href="mailto:lorechimica91@hotmail.it" target="_blank">lorechimica91@hotmail.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="word-wrap:break-word">Dear all I have configured QE 5.4 on ubuntu 12.04 in this way :
<div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">
<span>./configure MPIF90=mpiifort FC=ifort F77=ifort CC=icc CXX=icpc -with-internal-blas -with-intenal-lapack</span></div>
</div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">
<br>
</div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">
and I have run PW and Phonon examples without problem but when I run XSpectra examples i found 3 segmentation fault of this type for diamond SiO2 NiO but not segmentation fault occurred for Cu_L23:</div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">
</div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">
<div style="margin:0px;line-height:normal"><span>Image PC Routine Line Source </span></div>
<div style="margin:0px;line-height:normal"><span>xspectra.x 0000000000AB9319 Unknown Unknown Unknown</span></div>
<div style="margin:0px;line-height:normal"><span>xspectra.x 0000000000AB7BEE Unknown Unknown Unknown</span></div>
<div style="margin:0px;line-height:normal"><span>xspectra.x 0000000000A60252 Unknown Unknown Unknown</span></div>
<div style="margin:0px;line-height:normal"><span>xspectra.x 00000000009F47D3 Unknown Unknown Unknown</span></div>
<div style="margin:0px;line-height:normal"><span>xspectra.x 00000000009FB9AB Unknown Unknown Unknown</span></div>
<div style="margin:0px;line-height:normal"><span>libpthread.so.0 00007F336DC6F340 Unknown Unknown Unknown</span></div>
<div style="margin:0px;line-height:normal"><span>xspectra.x 0000000000437000 xanes_dipole_ 143 xanes_dipole.f90</span></div>
<div style="margin:0px;line-height:normal"><span>xspectra.x 0000000000405E3E MAIN__ 308 xspectra.f90</span></div>
<div style="margin:0px;line-height:normal"><span>xspectra.x 0000000000403BA6 Unknown Unknown Unknown</span></div>
<div style="margin:0px;line-height:normal"><span>libc.so.6 00007F336D5B5EC5 Unknown Unknown Unknown</span></div>
<div style="margin:0px;line-height:normal"><span>xspectra.x 0000000000403A99 Unknown Unknown Unknown</span></div>
<div style="margin:0px;line-height:normal"><span>Error condition encountered during test: exit status = 174</span></div>
<div style="margin:0px;line-height:normal"><span>Aborting</span></div>
<div style="margin:0px;line-height:normal"><span><br>
</span></div>
<div style="margin:0px;line-height:normal"><span>also for GIPAW modules I found segmentation fault of this type for quartz H2O_environ H2O+ benzene-USPP but not for benzene-NCPP:</span></div>
<div style="margin:0px;line-height:normal"><span><br>
</span></div>
<div style="margin:0px;line-height:normal"><span>
<div style="margin:0px;line-height:normal"><span> Computing the magnetic susceptibility isolve=0 ethr= 0.1000E-13</span></div>
<div style="margin:0px;line-height:normal"><span> k-point # 1 of 1 pool # 1 cpu time: 7.3</span></div>
<div style="margin:0px;line-height:normal"><span>forrtl: severe (174): SIGSEGV, segmentation fault occurred</span></div>
<div style="margin:0px;line-height:normal"><span>Image PC Routine Line Source </span></div>
<div style="margin:0px;line-height:normal"><span>gipaw.x 0000000000B2ADF9 Unknown Unknown Unknown</span></div>
<div style="margin:0px;line-height:normal"><span>gipaw.x 0000000000B296CE Unknown Unknown Unknown</span></div>
<div style="margin:0px;line-height:normal"><span>gipaw.x 0000000000AD1D92 Unknown Unknown Unknown</span></div>
<div style="margin:0px;line-height:normal"><span>gipaw.x 0000000000A66313 Unknown Unknown Unknown</span></div>
<div style="margin:0px;line-height:normal"><span>gipaw.x 0000000000A6D4EB Unknown Unknown Unknown</span></div>
<div style="margin:0px;line-height:normal"><span>libpthread.so.0 00007F0187E4D340 Unknown Unknown Unknown</span></div>
<div style="margin:0px;line-height:normal"><span>gipaw.x 00000000004D357E gen_us_dj_ 68 gen_us_dj.f90</span></div>
<div style="margin:0px;line-height:normal"><span>gipaw.x 000000000044C861 paramagnetic_corr 323 nmr_routines.f90</span></div>
<div style="margin:0px;line-height:normal"><span>gipaw.x 000000000042E8A6 suscept_crystal_I 470 suscept_crystal.f90</span></div>
<div style="margin:0px;line-height:normal"><span>gipaw.x 000000000042A757 suscept_crystal_ 218 suscept_crystal.f90</span></div>
<div style="margin:0px;line-height:normal"><span>gipaw.x 0000000000403FF3 MAIN__ 146 gipaw_main.f90</span></div>
<div style="margin:0px;line-height:normal"><span>gipaw.x 0000000000403BA6 Unknown Unknown Unknown</span></div>
<div style="margin:0px;line-height:normal"><span>libc.so.6 00007F0187793EC5 Unknown Unknown Unknown</span></div>
<div style="margin:0px;line-height:normal"><span>gipaw.x 0000000000403A99 Unknown Unknown Unknown</span></div>
<div style="margin:0px;line-height:normal"><span><br>
</span></div>
<div style="margin:0px;line-height:normal"><span>I need to do EPR and NMR.</span></div>
<div style="margin:0px;line-height:normal"><span>Please can you help me to solve these problems.</span></div>
<div style="margin:0px;line-height:normal"><span><br>
</span></div>
<div style="margin:0px;line-height:normal"><span>Thanks a lot to help me.</span></div>
<span><font color="#888888">
<div style="margin:0px;line-height:normal"><span><br>
</span></div>
<div style="margin:0px;line-height:normal"><span>lorenzo donà</span></div>
</font></span></span></div>
</div>
</div>
<br>
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</div>
<br>
<br clear="all">
<br>
-- <br>
<div data-smartmail="gmail_signature">
<div>Dr. Lorenzo Paulatto </div>
<div>IdR @ IMPMC -- CNRS & Université Paris 6</div>
<div>phone: +33 (0)1 44275 084 / skype: paulatz</div>
<div>www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">
http://www-int.impmc.upmc.fr/~<wbr>paulatto/</a></div>
<div>mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05</div>
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