<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:10pt"><div><span>Dear Wien2k Users,</span></div><div><span>We recently installed wien2k version 11 on my cluster to run in parallel. Below is the pbs script we use for it but our computer administrator has said that it does not run in parallel. Could you kindly help us with rectifying the problem. Thanks in anticipation for your help.<br></span></div><div> <br><br>#PBS -l walltime=14:20:0 <br>#PBS -j oe<br>#PBS -N <br>#This is necessary on my pbs cluster:<br>#setenv SCRATCH /scratch/<br><br># change into your working directory<br>cd "$WORKDIR"<br><br>#start creating .machines<br>cat $PBS_NODEFILE |cut -c1-7 >.machines_current<br>set aa=`wc .machines_current`<br>echo '#' > .machines<br><br># example for an MPI parallel lapw0 <br>echo -n 'lapw0:' >> .machines<br>set i=1<br>while ($i < $aa[1]
)<br>echo -n `cat $PBS_NODEFILE |head -$i | tail -1` ' ' >>.machines<br>@ i ++<br>end<br>echo `cat $PBS_NODEFILE |head -$i|tail -1` ' ' >>.machines<br><br>#example for k-point parallel lapw1/2<br>set i=1<br>while ($i <= $aa[1] )<br>echo -n '1:' >>.machines<br>head -$i .machines_current |tail -1 >> .machines<br>@ i ++<br>end<br>echo 'granularity:1' >>.machines<br>echo 'extrafine:1' >>.machines<br><br>#define here your WIEN2k command<br><br>runsp_lapw -p -i 40 -cc 0.0001 -I<br><br><br></div><div><font style="BACKGROUND-COLOR:#00ff80;"><span style="COLOR:black;FONT-SIZE:18pt;FONT-WEIGHT:bold;">Regards</span><b><b><i><font size="6" color="black" face="Wingdings"><span class="yui_3_2_0_226_1321020630153106" style="FONT-STYLE:italic;FONT-FAMILY:Wingdings;COLOR:black;FONT-SIZE:24pt;" lang="EN-GB">?</span></font></i></b></b></font></div><div><font style="BACKGROUND-COLOR:rgb(128,255,192);" size="4" color="#2d2d2d"
face="times new roman, new york, times, serif"><b>Chinedu Ekuma Ekuma</b></font></div><br><div><font size="4" color="#ff0000"></font> </div><div><font size="4" color="#ff0000"></font> </div><div><font size="4"><font color="#00007f"> </font></font></div></div></body></html>