[Wien] Problem Running Parallel Job

Sat Nov 12 21:04:46 CET 2011

Dear Dr. Laurence, 
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.

using WIEN2k_11.1 (Release 14/6/2011) in /home/packages/wien2k/11.1/intel-11.1-mvapich-1.1/src

    start     (Thu Nov 10 15:57:56 CST 2011) with lapw0 (90/99 to go)

    cycle 1     (Thu Nov 10 15:57:56 CST 2011)     (90/99 to go)

>   lapw0 -p    (15:57:56) starting parallel lapw0 at Thu Nov 10 15:57:56 CST 2011
-------- .machine0 : 16 processors
0.080u 0.140s 0:03.81 5.7%    0+0k 0+0io 0pf+0w
>   lapw1  -p      (15:58:00) starting parallel lapw1 at Thu Nov 10 15:58:00 CST 2011
->  starting parallel LAPW1 jobs at Thu Nov 10 15:58:00 CST 2011
running LAPW1 in parallel mode (using .machines)
16 number_of_parallel_jobs
     oliver1(380) 26.000u 3.270s 1:29.71 32.63%      0+0k 0+0io 0pf+0w
     oliver1(380) 25.980u 4.220s 1:38.81 30.56%      0+0k 0+0io 0pf+0w
     oliver1(380) 26.380u 3.650s 1:48.06 27.79%      0+0k 0+0io 0pf+0w
     oliver1(380) 25.940u 3.190s 1:28.54 32.90%      0+0k 0+0io 0pf+0w
     oliver1(380) 25.610u 3.340s 1:59.38 24.25%      0+0k 0+0io 0pf+0w
     oliver1(380) 25.890u 3.260s 1:51.26 26.20%      0+0k 0+0io 0pf+0w
     oliver1(380) 26.030u 3.460s 1:44.84 28.13%      0+0k 0+0io 0pf+0w
     oliver1(380) 25.890u 3.100s 1:45.37 27.51%      0+0k 0+0io 0pf+0w
     oliver1(380) 25.370u 3.340s 1:50.97 25.87%      0+0k 0+0io 0pf+0w
     oliver1(380) 25.850u 4.720s 1:53.82 26.86%      0+0k 0+0io 0pf+0w
     oliver1(380) 25.710u 3.120s 1:35.85 30.08%      0+0k 0+0io 0pf+0w
     oliver1(380) 26.060u 3.390s 1:44.48 28.19%      0+0k 0+0io 0pf+0w
     oliver1(380) 25.480u 3.310s 1:46.31 27.08%      0+0k 0+0io 0pf+0w
     oliver1(380) 25.430u 3.360s 1:46.49 27.03%      0+0k 0+0io 0pf+0w
     oliver1(380) 25.580u 3.160s 1:48.18 26.56%      0+0k 0+0io 0pf+0w
     oliver1(380) 25.250u 3.270s 1:46.57 26.76%      0+0k 0+0io 0pf+0w
     oliver1(1) 0.270u 0.010s 0.47 58.95%      0+0k 0+0io 0pf+0w
     oliver1(1) 0.240u 0.040s 0.47 59.20%      0+0k 0+0io 0pf+0w
     oliver1(1) 0.240u 0.020s 0.47 54.74%      0+0k 0+0io 0pf+0w
     oliver1(1) 0.250u 0.000s 0.76 32.85%      0+0k 0+0io 0pf+0w
   Summary of lapw1para:
   oliver1     k=6084     user=413.45     wallclock=2014.58
0.270u 1.870s 2:06.40 1.6%    0+0k 0+0io 0pf+0w
>   lapw2 -p      (16:00:07) running LAPW2 in parallel mode
      oliver1 12.990u 0.970s 16.61 84.05% 0+0k 0+0io 0pf+0w
      oliver1 13.890u 1.780s 24.15 64.86% 0+0k 0+0io 0pf+0w
      oliver1 13.140u 1.360s 28.73 50.46% 0+0k 0+0io 0pf+0w
      oliver1 14.740u 4.600s 54.22 35.67% 0+0k 0+0io 0pf+0w
      oliver1 14.060u 1.030s 52.49 28.74% 0+0k 0+0io 0pf+0w
      oliver1 13.330u 1.000s 57.72 24.83% 0+0k 0+0io 0pf+0w
      oliver1 14.340u 0.870s 1:05.97 23.05% 0+0k 0+0io 0pf+0w
      oliver1 13.420u 1.040s 1:06.51 21.74% 0+0k 0+0io 0pf+0w
      oliver1 13.850u 1.050s 1:13.63 20.23% 0+0k 0+0io 0pf+0w
      oliver1 13.320u 1.110s 1:07.55 21.36% 0+0k 0+0io 0pf+0w
      oliver1 13.100u 1.100s 1:11.05 19.98% 0+0k 0+0io 0pf+0w
      oliver1 13.980u 1.000s 1:09.53 21.54% 0+0k 0+0io 0pf+0w
      oliver1 12.980u 1.170s 1:06.62 21.24% 0+0k 0+0io 0pf+0w
      oliver1 13.150u 1.300s 1:07.4 21.44% 0+0k 0+0io 0pf+0w
      oliver1 13.940u 0.980s 1:07.78 22.01% 0+0k 0+0io 0pf+0w
      oliver1 13.280u 1.080s 1:03.40 22.65% 0+0k 0+0io 0pf+0w
      oliver1 0.080u 0.100s 3.32 5.41% 0+0k 0+0io 0pf+0w
      oliver1 0.110u 0.040s 3.17 4.72% 0+0k 0+0io 0pf+0w
      oliver1 0.090u 0.040s 2.43 5.34% 0+0k 0+0io 0pf+0w
      oliver1 0.110u 0.030s 2.52 5.54% 0+0k 0+0io 0pf+0w
   Summary of lapw2para:
   oliver1     user=217.9     wallclock=15710.7
3.670u 5.790s 1:34.56 10.0%    0+0k 0+0io 5pf+0w
>   lcore    (16:01:41) 0.030u 0.000s 0:00.16 18.7%    0+0k 0+0io 0pf+0w
>   mixer    (16:01:42) 0.030u 0.040s 0:00.28 25.0%    0+0k 0+0io 0pf+0w
:ENERGY convergence:  0 0 .0169862050000000
:CHARGE convergence:  0 0.0001 .2566193
ec cc and fc_conv 1 0 1

Regards?
Chinedu Ekuma  Ekuma
Department of Physics and Astronomy                                               
Louisiana State University                                                   
202 Nicholson Hall, Tower Dr                                                            
Baton Rouge, Louisiana, 70803-4001                            
Phone (Mobile): +12254390766                                  

...The Ways of God are Mysterious
                    As Always
I wish you God's PANACEA

________________________________
From: Laurence Marks <L-marks at northwestern.edu>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Sent: Saturday, November 12, 2011 2:14 PM
Subject: Re: [Wien] Problem Running Parallel Job

Wien2k works in parallel, which means that
a) The script is wrong
b) You do not have mpi compiled
c) Your OS/pbs is different
d) Something else

Without more information nobody can help you -- saying "that it does
not work" is not enough.

2011/11/12 Chinedu Ekuma <panaceamee at yahoo.com>:
> Dear Wien2k Users,
> 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.
>
>
> #PBS -l walltime=14:20:0
> #PBS -j oe
> #PBS -N
> #This is necessary on my pbs cluster:
> #setenv SCRATCH /scratch/
>
> # change into your working directory
> cd "$WORKDIR"
>
> #start creating .machines
> cat $PBS_NODEFILE |cut -c1-7 >.machines_current
> set aa=`wc .machines_current`
> echo '#' > .machines
>
> # example for an MPI parallel lapw0
> echo -n 'lapw0:' >> .machines
> set i=1
> while ($i < $aa[1] )
> echo -n `cat $PBS_NODEFILE |head -$i | tail -1` ' ' >>.machines
> @ i ++
> end
> echo  `cat $PBS_NODEFILE |head -$i|tail -1` ' ' >>.machines
>
> #example for k-point parallel lapw1/2
> set i=1
> while ($i <= $aa[1] )
> echo -n '1:' >>.machines
> head -$i .machines_current |tail -1 >> .machines
> @ i ++
> end
> echo 'granularity:1' >>.machines
> echo 'extrafine:1' >>.machines
>
> #define here your WIEN2k command
>
> runsp_lapw -p -i 40 -cc 0.0001 -I
>
>
> Regards?
> Chinedu Ekuma  Ekuma
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>

-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi
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