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<p class="MsoNormal"><span style="font-size:11.0pt">Dear all,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I have been facing issues with a phonon calculation in the gamma point on a 10x10 graphene supercell for two weeks now and am running out of ideas.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">For varioys reasons, I am obliged to run a phonon calculation in the gamma point on this large 10x10 supercell.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I compiled quantum espresso version 6.3 on a crayXC40 machine and both the pw.x and ph.x executables work perfectly well for a smaller test system (a 5x5 graphene supercell).<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">For my 10x10 supercell, the pw.x executable works, however, for the ph.x executable I keep getting the following error:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="p1"><span class="s1">ERROR(FoX)</span><o:p></o:p></p>
<p class="p1"><span class="s1">Could not open file /global/cscratch1/sd/mh5213/scanmode/2%/10x10/test/test_proc/test.save/data-file-schema.xml - not a valid URI</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Even though, the xml file is where it is supposed to be and in the correct format.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I also tried version 6.2.1 and obtain the same error. Then I compiled version 6.3. configured with - - no xml as previously discussed in the forum but it does not change anything.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Furthermore, I tried to increase the RAM and played with the level of parallelisation (the number of requested nodes and cpus per node).<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">My input file for the ph.x executable is:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="p1"><span class="s1">Normal modes for graphene</span><o:p></o:p></p>
<p class="p1"><span class="s1">&inputph</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">tr2_ph=1.0d-12,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">prefix='test',</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">recover=.true.,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">amass(1)=12.010,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">outdir='/global/cscratch1/sd/mh5213/scanmode/2%/10x10/test/test_proc'</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">epsil=.false.,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">fildyn='dmat.5x5'</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">/</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">0.0 0.0 0.0</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">As I said, it works perfectly well for my smaller test system (the 5x5 graphene supercell).
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I also tried to remove the recover=.true. keyword but it does not change anything.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Any help would be much appreciated.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Best wishes, <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Mariana.<o:p></o:p></span></p>
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