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<p>Hello Gavin</p>
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</p>
<p>Thanks for your reply, and apologies for my tardiness. </p>
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<p>[1] All my calculations are run in MPI-parallel on our HPC cluster. I cannot execute any 'x lapw[0,1,2] -p' command in the terminal (on the cluster login node); this results in 'pbsssh: command not found'. However, submitting via the SLURM workload manager
works fine. In all my submit scripts, I specify 'setenv SCRATCH /scratch/$USER', which is the proper location of scratch storage on our HPC cluster.</p>
<p><br>
</p>
<p>[2] Without having tried your example for diamond, I can report that 'run_lapw -p' followed by 'x qtl -p -telnes' works without problems for a single cell of Vanadium dioxide. However, for other systems I get the error I specified. The other systems (1)
are larger, and (2) use two CPU's instead of a single CPU (.machines file are modified suitably).</p>
<p>Checking the qtl.def file for the calculation that _did_ work, I can see that the line specifying
<span>'/scratch/chrsop/VO2.vectordn'</span> is _also_ present here, so this is not to blame. This leaves me baffled as to what the error can be - as far as I can tell, I am trying to perform the exact same calculation for different systems. I thought maybe
insufficient scratch storage could be to blame, but this would most likely show up in the 'run_lapw' cycles (I believe).</p>
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</p>
<p>[3] I am posting here the difference between qtlpara and lapw2para:</p>
<p></p>
<div><span style="font-family:"Courier New",monospace"> </span><span style="font-family:"Courier New",monospace">$ grep "single" $WIENROOT/qtlpara_lapw</span><br>
<span style="font-family:"Courier New",monospace"> testinput .processes single</span><br>
<span style="font-family:"Courier New",monospace"> $ grep "single" $WIENROOT/lapw2para_lapw</span><br>
<span style="font-family:"Courier New",monospace"> testinput .processes single</span><br>
<span style="font-family:"Courier New",monospace"> single:</span><br>
<span style="font-family:"Courier New",monospace"> echo "running in single mode"</span></div>
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<div>... if this is wrong, I kindly request advice on how to fix it, so I can pass it on to our software maintenance guy. If there's anything else I can try please let me know.</div>
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<div>Best regards<br>
Christian<br>
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<br>
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<p> <br>
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<hr style="display:inline-block; width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>Fra:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> på vegne af Gavin Abo <gsabo@crimson.ua.edu><br>
<b>Sendt:</b> 21. oktober 2020 07:02:01<br>
<b>Til:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Emne:</b> Re: [Wien] qtl: error reading parallel vectors</font>
<div> </div>
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<div>
<p>I'm not sure about the physics of the following WIEN2k 19.2 parallel calculation (with all patches at [1] applied), but mechanically the "x qtl -p -telnes" seems to have run without error.</p>
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</p>
<p>I typically have SCRATCH in my .bashrc set to "./" but used another location "/home/username/wiendata/scratch" as seen below. Does a simple k-point parallel calculation like the one below work on your system? I haven't tried mpi parallel yet. On the other
hand, I have noticed a possible issue that if one forgets to setup a .machines file and tries to run a parallel calculation that qtlpara_lapw seems to fail switching over to the serial calculation mode as shown under [2] below. If one compares for example
lapw2para_lapw and qtlpara_lapw, as illustrated by [3] below, the qtlpara_lapw may be missing some additional code that could be needed to get that to work.<br>
</p>
<p><br>
</p>
<p>username@computername:~/wiendata/diamond$ grep SCRATCH ~/.bashrc<br>
export SCRATCH=/home/username/wiendata/scratch<br>
username@computername:~/wiendata/diamond$ ls<br>
diamond.struct<br>
username@computername:~/wiendata/diamond$ init_lapw -b<br>
...<br>
init_lapw finished ok<br>
username@computername:~/wiendata/diamond$ cat .machines<br>
1:localhost<br>
1:localhost<br>
granularity:1<br>
extrafine:1<br>
username@computername:~/wiendata/diamond$ run_lapw -p<br>
...<br>
in cycle 11 ETEST: .0001457550000000 CTEST: .0033029<br>
hup: Command not found.<br>
STOP LAPW0 END<br>
STOP LAPW1 END<br>
STOP LAPW1 END<br>
STOP LAPW2 - FERMI; weights written<br>
STOP LAPW2 END<br>
STOP LAPW2 END<br>
STOP SUMPARA END<br>
STOP CORE END<br>
STOP MIXER END<br>
ec cc and fc_conv 1 1 1<br>
<br>
> stop<br>
username@computername:~/wiendata/diamond$ cp $WIENROOT/SRC_templates/case.innes diamond.innes<br>
username@computername:~/wiendata/diamond$ x qtl -p -telnes<br>
running QTL in parallel mode<br>
calculating QTL's from parallel vectors<br>
STOP QTL END<br>
6.4u 0.1s 0:06.59 100.0% 0+0k 0+8024io 0pf+0w<br>
username@computername:~/wiendata/diamond$ cat diamond.inq<br>
0 2.20000000000000000000<br>
1<br>
1 99 1 0<br>
4 0 1 2 3<br>
username@computername:~/wiendata/diamond$ x telnes3<br>
STOP TELNES3 DONE<br>
3.3u 0.0s 0:03.39 99.7% 0+0k 0+96io 0pf+0w<br>
</p>
<p><br>
</p>
<p>[1] <a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2" id="LPlnk993820" previewremoved="true">
https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2</a></p>
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<a id="LPImageAnchor_16035703620420.633020516273475" style="display: table-cell; text-align: center;" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2" target="_blank"><img style="display: inline-block; max-width: 250px; max-height: 250px; height: 250px; width: 250px; border-width: 0px; vertical-align: bottom;" aria-label="Eksempelbillede med link er valgt. Dobbelttryk for at åbne linket." id="LPThumbnailImageID_16035703620420.40860880472157823" width="250" height="250" src="https://avatars0.githubusercontent.com/u/6389916?s=400&v=4"></a></div>
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<a id="LPUrlAnchor_16035703620430.15080431579336695" style="text-decoration: none;" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2" target="_blank">WIEN2k-Patches/19.2 at master · gsabo/WIEN2k-Patches · GitHub</a></div>
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github.com</div>
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Contribute to gsabo/WIEN2k-Patches development by creating an account on GitHub.</div>
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<p>[2] Error when qtlpara_lapw tries to switch to single mode during "x qtl -p -telnes":<br>
</p>
<p><br>
</p>
<p>username@computername:~/wiendata/diamond$ cat .machine<br>
cat: .machine: No such file or directory<br>
username@computername:~/wiendata/diamond$ run_lapw -p<br>
...<br>
in cycle 11 ETEST: .0001457550000000 CTEST: .0033029<br>
hup: Command not found.<br>
STOP LAPW0 END<br>
STOP LAPW1 END<br>
STOP LAPW2 END<br>
STOP CORE END<br>
STOP MIXER END<br>
ec cc and fc_conv 1 1 1<br>
<br>
> stop<br>
username@computername:~/wiendata/diamond$ cp $WIENROOT/SRC_templates/case.innes diamond.innes<br>
username@computername:~/wiendata/diamond$ x qtl -p -telnes<br>
single: label not found.<br>
0.0u 0.0s 0:00.01 0.0% 0+0k 0+0io 0pf+0w<br>
error: command /home/username/WIEN2k/qtlpara qtl.def failed<br>
</p>
<p><br>
</p>
<p>[3] Grep difference between qtlpara_lapw and lapw2para_lapw:<br>
</p>
<p><br>
</p>
<p>username@computername:~/wiendata/diamond$ grep "single" $WIENROOT/qtlpara_lapw<br>
testinput .processes single<br>
username@computername:~/wiendata/diamond$ grep "single" $WIENROOT/lapw2para_lapw<br>
testinput .processes single<br>
single:<br>
echo "running in single mode"<br>
</p>
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<div class="moz-cite-prefix">On 10/20/2020 12:24 PM, Christian Søndergaard Pedersen wrote:<br>
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