<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:10pt"><div><span>Dear Dr. Laurence, </span></div><div><span>The MPI is well compiled as other softwares uses it. You can let me know the specific information you need to help and I will send them to you. Below is the output of from the case.daylife file.</span></div><div><br><span></span></div><div><span>using WIEN2k_11.1 (Release 14/6/2011) in /home/packages/wien2k/11.1/intel-11.1-mvapich-1.1/src<br><br><br> start (Thu Nov 10 15:57:56 CST 2011) with lapw0 (90/99 to go)<br><br> cycle 1 (Thu Nov 10 15:57:56 CST 2011) (90/99 to go)<br><br>> lapw0 -p (15:57:56) starting parallel lapw0 at Thu Nov 10 15:57:56 CST 2011<br>-------- .machine0 : 16 processors<br>0.080u 0.140s 0:03.81 5.7% 0+0k
0+0io 0pf+0w<br>> lapw1 -p (15:58:00) starting parallel lapw1 at Thu Nov 10 15:58:00 CST 2011<br>-> starting parallel LAPW1 jobs at Thu Nov 10 15:58:00 CST 2011<br>running LAPW1 in parallel mode (using .machines)<br>16 number_of_parallel_jobs<br> oliver1(380) 26.000u 3.270s 1:29.71 32.63% 0+0k 0+0io 0pf+0w<br> oliver1(380) 25.980u 4.220s 1:38.81 30.56% 0+0k 0+0io 0pf+0w<br> oliver1(380) 26.380u 3.650s 1:48.06 27.79% 0+0k 0+0io 0pf+0w<br> oliver1(380) 25.940u 3.190s 1:28.54 32.90% 0+0k 0+0io 0pf+0w<br> oliver1(380) 25.610u 3.340s 1:59.38 24.25% 0+0k 0+0io 0pf+0w<br> oliver1(380) 25.890u 3.260s 1:51.26
26.20% 0+0k 0+0io 0pf+0w<br> oliver1(380) 26.030u 3.460s 1:44.84 28.13% 0+0k 0+0io 0pf+0w<br> oliver1(380) 25.890u 3.100s 1:45.37 27.51% 0+0k 0+0io 0pf+0w<br> oliver1(380) 25.370u 3.340s 1:50.97 25.87% 0+0k 0+0io 0pf+0w<br> oliver1(380) 25.850u 4.720s 1:53.82 26.86% 0+0k 0+0io 0pf+0w<br> oliver1(380) 25.710u 3.120s 1:35.85 30.08% 0+0k 0+0io 0pf+0w<br> oliver1(380) 26.060u 3.390s 1:44.48 28.19% 0+0k 0+0io 0pf+0w<br> oliver1(380) 25.480u 3.310s 1:46.31 27.08% 0+0k 0+0io 0pf+0w<br> oliver1(380) 25.430u 3.360s 1:46.49
27.03% 0+0k 0+0io 0pf+0w<br> oliver1(380) 25.580u 3.160s 1:48.18 26.56% 0+0k 0+0io 0pf+0w<br> oliver1(380) 25.250u 3.270s 1:46.57 26.76% 0+0k 0+0io 0pf+0w<br> oliver1(1) 0.270u 0.010s 0.47 58.95% 0+0k 0+0io 0pf+0w<br> oliver1(1) 0.240u 0.040s 0.47 59.20% 0+0k 0+0io 0pf+0w<br> oliver1(1) 0.240u 0.020s 0.47 54.74% 0+0k 0+0io 0pf+0w<br> oliver1(1) 0.250u 0.000s 0.76 32.85% 0+0k 0+0io 0pf+0w<br> Summary of lapw1para:<br> oliver1 k=6084 user=413.45 wallclock=2014.58<br>0.270u 1.870s 2:06.40 1.6%
0+0k 0+0io 0pf+0w<br>> lapw2 -p (16:00:07) running LAPW2 in parallel mode<br> oliver1 12.990u 0.970s 16.61 84.05% 0+0k 0+0io 0pf+0w<br> oliver1 13.890u 1.780s 24.15 64.86% 0+0k 0+0io 0pf+0w<br> oliver1 13.140u 1.360s 28.73 50.46% 0+0k 0+0io 0pf+0w<br> oliver1 14.740u 4.600s 54.22 35.67% 0+0k 0+0io 0pf+0w<br> oliver1 14.060u 1.030s 52.49 28.74% 0+0k 0+0io 0pf+0w<br> oliver1 13.330u 1.000s 57.72 24.83% 0+0k 0+0io 0pf+0w<br> oliver1 14.340u 0.870s 1:05.97 23.05% 0+0k 0+0io 0pf+0w<br> oliver1 13.420u 1.040s 1:06.51 21.74% 0+0k 0+0io 0pf+0w<br> oliver1 13.850u 1.050s 1:13.63 20.23% 0+0k 0+0io 0pf+0w<br> oliver1 13.320u
1.110s 1:07.55 21.36% 0+0k 0+0io 0pf+0w<br> oliver1 13.100u 1.100s 1:11.05 19.98% 0+0k 0+0io 0pf+0w<br> oliver1 13.980u 1.000s 1:09.53 21.54% 0+0k 0+0io 0pf+0w<br> oliver1 12.980u 1.170s 1:06.62 21.24% 0+0k 0+0io 0pf+0w<br> oliver1 13.150u 1.300s 1:07.4 21.44% 0+0k 0+0io 0pf+0w<br> oliver1 13.940u 0.980s 1:07.78 22.01% 0+0k 0+0io 0pf+0w<br> oliver1 13.280u 1.080s 1:03.40 22.65% 0+0k 0+0io 0pf+0w<br> oliver1 0.080u 0.100s 3.32 5.41% 0+0k 0+0io 0pf+0w<br> oliver1 0.110u 0.040s 3.17 4.72% 0+0k 0+0io 0pf+0w<br> oliver1 0.090u 0.040s 2.43 5.34% 0+0k 0+0io 0pf+0w<br> oliver1 0.110u 0.030s 2.52 5.54% 0+0k 0+0io 0pf+0w<br> Summary of
lapw2para:<br> oliver1 user=217.9 wallclock=15710.7<br>3.670u 5.790s 1:34.56 10.0% 0+0k 0+0io 5pf+0w<br>> lcore (16:01:41) 0.030u 0.000s 0:00.16 18.7% 0+0k 0+0io 0pf+0w<br>> mixer (16:01:42) 0.030u 0.040s 0:00.28 25.0% 0+0k 0+0io 0pf+0w<br>:ENERGY convergence: 0 0 .0169862050000000<br>:CHARGE convergence: 0 0.0001 .2566193<br>ec cc and fc_conv 1 0 1<br><br></span></div><div><span><br></span></div><div> </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_229_1321020630153114" 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><div><font size="4" color="#0000bf" face="times new roman, new york, times, serif">Department of Physics and Astronomy </font></div><div><font size="4" color="#0000bf" face="times new roman, new york, times, serif">Louisiana State
University </font></div><div><font size="4" color="#0000bf" face="times new roman, new york, times, serif">202 Nicholson Hall, Tower Dr </font></div><div><font size="4" color="#0000bf" face="times new roman, new york, times, serif">Baton Rouge, Louisiana,
70803-4001 </font></div><div><font size="4" color="#0000bf" face="times new roman, new york, times, serif"><i>Phone (Mobile): +12254390766 </i></font></div><div><font size="4" color="#0000bf" face="times new roman, new york, times, serif"><i><br></i></font> </div><div style="COLOR:rgb(255,0,0);"><font size="3" face="times new roman, new york, times, serif"><i>...The Ways of God are Mysterious</i></font></div><div><font size="3" color="#0000bf" face="times new roman, new york, times,
serif"><i> As Always</i></font></div><div><font size="4" color="#0000bf" face="times new roman, new york, times, serif"><i><font size="3"><span style="BACKGROUND-COLOR:rgb(96,191,0);COLOR:rgb(3,61,61);">I wish you God's PANACEA</span></font><br></i></font></div><div><font size="4" color="#0000bf" face="times new roman, new york, times, serif"><i><br></i></font></div><div><font size="4" color="#0000bf" face="times new roman, new york, times, serif"><i> </i></font><font size="4" color="#0000bf" face="times new roman, new york, times, serif"><i> </i></font></div><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><br></div><div style="font-family: times new roman, new york, times, serif; font-size: 10pt;"><div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"><font size="2" face="Arial"><hr size="1"><b><span style="font-weight:bold;">From:</span></b> Laurence Marks <L-marks@northwestern.edu><br><b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br><b><span style="font-weight: bold;">Sent:</span></b> Saturday, November 12, 2011 2:14 PM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] Problem Running Parallel Job<br></font><br>
Wien2k works in parallel, which means that<br>a) The script is wrong<br>b) You do not have mpi compiled<br>c) Your OS/pbs is different<br>d) Something else<br><br>Without more information nobody can help you -- saying "that it does<br>not work" is not enough.<br><br>2011/11/12 Chinedu Ekuma <<a ymailto="mailto:panaceamee@yahoo.com" href="mailto:panaceamee@yahoo.com">panaceamee@yahoo.com</a>>:<br>> Dear Wien2k Users,<br>> We recently installed wien2k version 11 on my cluster to run in parallel.<br>> Below is the pbs script we use for it but our computer administrator has<br>> said that it does not run in parallel. Could you kindly help us with<br>> rectifying the problem. Thanks in anticipation for your help.<br>><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>>
Regards?<br>> Chinedu Ekuma Ekuma<br>><br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>><br>><br><br><br><br>-- <br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a target="_blank" href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>"Research is to see what everybody else has seen, and to think what<br>nobody else has thought"<br>Albert Szent-Gyorgi<br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br><br></div></div></div></body></html>