<html><head></head><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1489431743651_4226">Dear developers and users</div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_4377"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_20790">I was trying to do a volume optimization and scf calculation with spin polarization in parallel mode. But my both the jobs crashes and I got the following error file. However both cases run correctly when parallel mode is removed.<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_6001">............................................................................<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_6010">'LAPW2' - can't open unit: 30 <br id="yui_3_16_0_ym19_1_1489431743651_6045"> 'LAPW2' - filename: case.energyup_1 <br id="yui_3_16_0_ym19_1_1489431743651_6009">** testerror: Error in Parallel LAPW2</div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_7617">.................................................................................<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_7618">Also in STDOUT , I see the following particular errors. (<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_12516"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_12534">.......................................................................<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_10909">bash: lapw1: command not found</div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_12559">...<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_12560">....</div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_12561">.....<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_12517">FERMI - Error<br id="yui_3_16_0_ym19_1_1489431743651_12524">grep: *scf1dn*: No such file or directory<br id="yui_3_16_0_ym19_1_1489431743651_12525">0.381u 0.507s 1:12.66 1.2% 0+0k 128+1736io 1pf+0w<br id="yui_3_16_0_ym19_1_1489431743651_12526">Test-TiC-VOl-parallel.scf1dn_1: No such file or directory.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_12543">.............................................................................</div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_12580"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_12581"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_12582">I copied my machine file and the job file here. But I think this is not correct and I am not sure whether I needs to have lines for lapw2 and lapwsp separately. Any help to get corrected this is highly appreciated. <br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_15855"><br></div><div dir="ltr">".machnes" file</div><div dir="ltr">.............................</div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_17459">#<br id="yui_3_16_0_ym19_1_1489431743651_17448">lapw0:n024 n225 n220 n218 n045 n044 n043 n043 <br id="yui_3_16_0_ym19_1_1489431743651_17449">1:n024<br id="yui_3_16_0_ym19_1_1489431743651_17450">1:n225<br id="yui_3_16_0_ym19_1_1489431743651_17451">1:n220<br id="yui_3_16_0_ym19_1_1489431743651_17452">1:n218<br id="yui_3_16_0_ym19_1_1489431743651_17453">1:n045<br id="yui_3_16_0_ym19_1_1489431743651_17454">1:n044<br id="yui_3_16_0_ym19_1_1489431743651_17455">1:n043<br id="yui_3_16_0_ym19_1_1489431743651_17456">1:n043<br id="yui_3_16_0_ym19_1_1489431743651_17457">granularity:1<br id="yui_3_16_0_ym19_1_1489431743651_17458">extrafine:1</div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_17460"><br></div><div dir="ltr">......................................................</div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_17468"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_17469">job file is copied below.</div><div dir="ltr"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_19061"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_19182"># example for 8 nodes<br id="yui_3_16_0_ym19_1_1489431743651_19143">#PBS -l procs=8<br id="yui_3_16_0_ym19_1_1489431743651_19144">#PBS -l pmem=2048mb<br id="yui_3_16_0_ym19_1_1489431743651_19145">#PBS -l walltime=4:00:00 <br id="yui_3_16_0_ym19_1_1489431743651_19146"><br id="yui_3_16_0_ym19_1_1489431743651_19147">module load wien2k<br id="yui_3_16_0_ym19_1_1489431743651_19148"><br id="yui_3_16_0_ym19_1_1489431743651_19149"># change into your working directory<br id="yui_3_16_0_ym19_1_1489431743651_19150">cd $PBS_O_WORKDIR<br id="yui_3_16_0_ym19_1_1489431743651_19151">#start creating .machines<br id="yui_3_16_0_ym19_1_1489431743651_19153">cat $PBS_NODEFILE |cut -c1-6 >.machines_current<br id="yui_3_16_0_ym19_1_1489431743651_19154">aa=`cat .machines_current | wc -l`<br id="yui_3_16_0_ym19_1_1489431743651_19155">echo '#' > .machines<br id="yui_3_16_0_ym19_1_1489431743651_19156"><br id="yui_3_16_0_ym19_1_1489431743651_19157"># example for an MPI parallel lapw0 <br id="yui_3_16_0_ym19_1_1489431743651_19158">echo -n 'lapw0:' >> .machines<br id="yui_3_16_0_ym19_1_1489431743651_19159">i=1<br id="yui_3_16_0_ym19_1_1489431743651_19160">while [ $i -lt $aa ]<br id="yui_3_16_0_ym19_1_1489431743651_19161">do<br id="yui_3_16_0_ym19_1_1489431743651_19162">echo -n `cat $PBS_NODEFILE |head -$i | tail -1` ' ' >>.machines<br id="yui_3_16_0_ym19_1_1489431743651_19163">i=$((i+1))<br id="yui_3_16_0_ym19_1_1489431743651_19164">done<br id="yui_3_16_0_ym19_1_1489431743651_19165">echo `cat $PBS_NODEFILE |head -$i|tail -1` ' ' >>.machines<br id="yui_3_16_0_ym19_1_1489431743651_19166"><br id="yui_3_16_0_ym19_1_1489431743651_19167">#example for k-point parallel lapw1/2<br id="yui_3_16_0_ym19_1_1489431743651_19168">i=1<br id="yui_3_16_0_ym19_1_1489431743651_19169">while [ $i -le $aa ]<br id="yui_3_16_0_ym19_1_1489431743651_19170">do<br id="yui_3_16_0_ym19_1_1489431743651_19171">echo -n '1:' >>.machines<br id="yui_3_16_0_ym19_1_1489431743651_19172">head -$i .machines_current |tail -1 >> .machines<br id="yui_3_16_0_ym19_1_1489431743651_19173">i=$((i+1))<br id="yui_3_16_0_ym19_1_1489431743651_19174">done<br id="yui_3_16_0_ym19_1_1489431743651_19175"><br id="yui_3_16_0_ym19_1_1489431743651_19176">echo 'granularity:1' >>.machines<br id="yui_3_16_0_ym19_1_1489431743651_19177">echo 'extrafine:1' >>.machines<br id="yui_3_16_0_ym19_1_1489431743651_19178"><br id="yui_3_16_0_ym19_1_1489431743651_19179">#define here your WIEN2k command<br id="yui_3_16_0_ym19_1_1489431743651_19180"><br id="yui_3_16_0_ym19_1_1489431743651_19181"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_14266">....................................................................</div><div dir="ltr"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_20780"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_20781">Thank you</div><div dir="ltr"><br></div><div dir="ltr">Chami<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_15850"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_20770"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_14247"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_12583"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1489431743651_12584"><br></div></div></body></html>