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<p class="MsoNormal">Dear WIEN2k users,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">My colleagues and I are having some trouble running SCF calculations in parallel mode. I have had no issues when working in serial mode. We are using version 21.1 on a computer cluster that operates the LSF queuing system.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">As an example, I will explain my attempt to run a parallel execution for the TiO2 (rutile) test case. I am using the default values of RKmax, k-points, VXC, etc.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">The .machines file was created using a bespoke script that updates the names of the processors being used for the current job. In this case, I am using 16 cores on a single node. The .machines file is below:<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New""># .machines file for Wien2k<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">#<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New""><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">1:sqg1cintr16.bullx:16<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">granularity:1<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">extrafine:1<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">lapw0: sqg1cintr16.bullx:16
<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">dstart: sqg1cintr16.bullx:16
<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">nlvdw: sqg1cintr16.bullx:16
<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">lapw2_vector_split:2<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">After I initialise the calculation interactively via the w2web GUI (i.e. not in parallel), I attempted to execute the SCF cycle in w2web with the parallel option selected. I received the following error in STDOUT:<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">LAPW0 END<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">[1] Done mpirun -np 16 /lustre/scafellpike/local/apps/intel/wien2k/21.1/lapw0_mpi lapw0.def >> .time00<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">LAPW1 END<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">[1] + Done ( cd $PWD; $t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">tmpmach: Subscript out of range.<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">grep: lapw2*.error: No such file or directory<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">> stop error</span><o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Note that I consistently receive this “grep: lapw2*.error” error when attempting to run SCF calculations in parallel! After this, I tested each of lapw0, lapw1 and lapw2 as single programmes (in parallel) to try to fix the problem. I think
that lapw1 ran correctly, but I have given the output below just in case there is a problem here. There is, however, an obvious error when lapw2 is executed (see below).<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">starting parallel lapw1 at Tue Jan 31 15:00:07 GMT 2023<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">-> starting parallel LAPW1 jobs at Tue Jan 31 15:00:07 GMT 2023<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">running LAPW1 in parallel mode (using .machines)<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">granularity set to 1 because of nonlocal SCRATCH variable<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">1 number_of_parallel_jobs<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">[1] 46212<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">LAPW1 END<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">[1] + Done ( cd $PWD; $t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New""> (70) 0.011u 0.027s 0:14.52 0.2% 0+0k 0+8io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New""> Summary of lapw1para:<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New""> sqg1cintr16.bullx k= user= wallclock=<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">0.100u 0.299s 0:16.85 2.3% 0+0k 616+248io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
<p class="MsoNormal" style="margin-left:36.0pt">#lapw2 as a single programme (parallel):<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">running LAPW2 in parallel mode<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">tmpmach: Subscript out of range.<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">0.016u 0.043s 0:00.06 83.3% 0+0k 32+24io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">error: command /lustre/scafellpike/local/apps/intel/wien2k/21.1/lapw2para lapw2.def failed</span><o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Please let me know if you need any more information. I would particularly like to know why the errors are occurring at lapw2 (e.g. what is the “tmpmach” error?)<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Many thanks,<o:p></o:p></p>
<p class="MsoNormal">Calum Cunningham<o:p></o:p></p>
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