[Wien] wienk paallel run slower than single mode

[nilton@ufba.br]

Dear P. Blaha and wien`s users
I am trying to run wien in parallel mode with shared memory(without  
mpi). I have one computer dual core 2 quad, with 8GB RAM, Fedora 8  
x86_64 and the wien2k8.1 code was compiled with intel ifc 10.1.008 and  
mkl 9.1(em64t).

I set up the .machines file as:
granularity:1
1:localhost
1:localhost
1:localhost
1:localhost
residue:localhost

I did some test calculations using GaAs as example and to my surprise  
the run time in single mode is faster than in parallel mode. Did  
someone get similar behavior?

I expected the parallel run faster than the single mode, so how can I  
fix that problem?

Find further below the output files of both cases(case.dayfile):


Thanks in advance


Nilton Dantas

-------------> Single mode<-----------
Calculating case in /home/nilton/lapw/gaas/case
on slv1.gfba.fis.ufba.br with PID 23327

     start       (Wed Dec 19 10:20:05 BRT 2007) with lapw0 (40/99 to go)

     cycle 1     (Wed Dec 19 10:20:05 BRT 2007)  (40/99 to go)

>   lapw0       (10:20:05) 15.541u 0.109s 0:06.11 255.9%        0+0k  
> 0+496io 0pf+0w
>   lapw1  -c   (10:20:12) 2.458u 0.094s 0:02.55 99.6%  0+0k 0+8224io 0pf+0w
>   lapw2 -c    (10:20:14) 10.270u 0.097s 0:02.63 393.9%        0+0k  
> 0+552io 0pf+0w
>   lcore       (10:20:17) 0.021u 0.018s 0:00.04 75.0%  0+0k 0+1152io 0pf+0w
>   mixer       (10:20:17) 0.125u 0.016s 0:00.11 118.1% 0+0k 0+808io 0pf+0w
:ENERGY convergence:  1 0.0001 .0000450000000000
:CHARGE convergence:  0 0.0000 .0011826
ec cc and fc_conv 1 1 1
--------------> END SINGLE MODE<--------

----------> Parallel mode<------------
running lapw0 in single mode
15.488u 0.154s 0:06.34 246.5%   0+0k 0+520io 0pf+0w
>   lapw1  -c -p        (09:25:00) starting parallel lapw1 at Wed Dec  
> 19 09:25:00 BRT 2007
->  starting parallel LAPW1 jobs at Wed Dec 19 09:25:00 BRT 2007
running LAPW1 in parallel mode (using .machines)
5 number_of_parallel_jobs
      localhost(2) 0.138u 0.019s 0:00.15 93.3%   0+0k 0+640io 0pf+0w
      localhost(9) 0.520u 0.034s 0:00.55 100.0%  0+0k 0+1544io 0pf+0w
      localhost(9) 0.492u 0.035s 0:00.52 100.0%  0+0k 0+1560io 0pf+0w
      localhost(9) 0.492u 0.023s 0:00.51 100.0%  0+0k 0+1552io 0pf+0w
      localhost(18) 0.963u 0.067s 0:01.03 99.0%  0+0k 0+3144io 0pf+0w
    Summary of lapw1para:
    localhost     k=47    user=2.605      wallclock=2.76
2.703u 0.353s 0:07.21 42.3%     0+0k 0+9232io 0pf+0w
>   lapw2 -c  -p        (09:25:07) running LAPW2 in parallel mode
       localhost 0.562u 0.015s 0:00.23 247.8% 0+0k 0+520io 0pf+0w
       localhost 3.589u 0.024s 0:01.03 349.5% 0+0k 0+520io 0pf+0w
       localhost 33.012u 1.100s 0:19.64 173.6% 0+0k 0+520io 0pf+0w
       localhost 8.394u 0.263s 0:06.73 128.5% 0+0k 0+520io 0pf+0w
       localhost 30.013u 0.850s 0:17.83 173.0% 0+0k 0+520io 0pf+0w
    Summary of lapw2para:
    localhost     user=75.57      wallclock=45.46
75.714u 2.462s 0:23.15 337.6%   0+0k 0+4208io 0pf+0w
>   lcore       (09:25:30) 0.022u 0.021s 0:00.04 100.0% 0+0k 0+1152io 0pf+0w
>   mixer       (09:25:31) 0.136u 0.012s 0:00.11 127.2% 0+0k 0+808io 0pf+0w
:ENERGY convergence:  1 0.0001 .0000010000000000
:CHARGE convergence:  0 0.0000 .0009136
ec cc and fc_conv 1 1 1

>   stop

----------------------------------------------------------------------


And here I have the contents of case.klist_x

[nilton at slv1 case]$ cat case.klist_1
          1         0         0         0        10  1.0 -7.0  1.5      
  1000 k, div: ( 10 10 10)
          2         1         1        -1        10  8.0
END
[nilton at slv1 case]$ cat case.klist_2
          3         2         2        -2        10  8.0 -7.0  1.5      
  1000 k, div: ( 10 10 10)
          4         3         3        -3        10  8.0
          5         4         4        -4        10  8.0
          6         5         5        -5        10  4.0
          7         2         0         0        10  6.0
          8         3         1        -1        10 24.0
          9         4         2        -2        10 24.0
         10         5         3        -3        10 24.0
         11         6         4        -4        10 24.0
END
[nilton at slv1 case]$ cat case.klist_3
         12         7         5        -5        10 24.0 -7.0  1.5      
  1000 k, div: ( 10 10 10)
         13         8         6        -6        10 24.0
         14         9         7        -7        10 24.0
         15        10         8        -8        10 12.0
         16         4         0         0        10  6.0
         17         5         1        -1        10 24.0
         18         6         2        -2        10 24.0
         19         7         3        -3        10 24.0
         20         8         4        -4        10 24.0
END
[nilton at slv1 case]$ cat case.klist_4
         21         9         5        -5        10 24.0 -7.0  1.5      
  1000 k, div: ( 10 10 10)
         22        10         6        -6        10 12.0
         23         6         0         0        10  6.0
         24         7         1        -1        10 24.0
         25         8         2        -2        10 24.0
         26         9         3        -3        10 24.0
         27        10         4        -4        10 12.0
         28         8         0         0        10  6.0
         29         9         1        -1        10 24.0
END


----------------------------------------------------------------
Universidade Federal da Bahia - http://www.portal.ufba.br