[Wien] Wien2k benchmark.

[Peter Blaha]

I have repeated this benchmark on our dual-chanel-memory P4s.
As expected they give the best performance. (The fastest Itanium processors
might be similar, but probably much more expensive)

>          We have run one test on different platforms using various
> compilers and libraries. The result is in seconds and represents the CPU
> time taken by lapw1c to calculate one k-point for the test case.
>
> Compaq-Alpha 666                1092 sec        Dec compiler
> G4                              4877 sec        /-O Absoft compiler
> G5(dual CPU64bits 2GHz) 690 sec         Absoft/-O
> G5                              350 sec         /xlf compiler  /G5 64bits
> libraries /-O5 -qhot -arch=g5
> Athlon XP3000+ (2.17 GHz)       1444 sec        (PGI, PGI compiled LAPACK
> and BLAS)
> Athlon XP3000+ (2.17 GHz)       705 sec         ifc, mkl
> Athlon XP3000+ (2.17 GHz)       541 sec         ifc, ifc compiled LAPACK,
> Athlon ATLAS)
> Athlon XP3000+ (2.17 GHz)       515 sec         (PGI, PGI compiled LAPACK,
> Athlon ATLAS)


P4, 2.5 GHz, Asus P4G8X Delux/GD  347 sec         ifc, mkl
Board (FSB533/400, dual chanel
memory architecture (THIS IS
IMPORTANT!!)

P4, 3GHz (similar dual memory b.) 288 sec         ifc, mkl



For more details I list part of the timings of the 2.5 GHz run.

 Time for al,bl:    9.00000000000001D-002
 nlo         304
 Time for los:    4.38000000000000
 Time for LOOP 260:         76.7500000000000
     HNS: Loop 140:      0.0 Loop 90:      0.2 matrix update:      1.0loop 30:     0.0(wall time)
         211  Eigenvalues computed
 Seclr4(Cholesky complete (CPU)) :              17.390     3234.083 Mflops
 Seclr4(Transform to eig.problem (CPU)) :       63.800     2644.548 Mflops
 Seclr4(Compute eigenvalues (CPU)) :           135.000     1666.391 Mflops
 Seclr4(Backtransform (CPU)) :                   3.430      745.412 Mflops
       TIME HAMILT (CPU)  =    81.2, HNS =    43.4, DIAG =   219.9

     K=   0.00000   0.00000   0.00000            1
      MATRIX SIZE 3481  WEIGHT= 1.00  PGR:
     EIGENVALUES ARE:
     -0.7692397   -0.7059677   -0.6756879   -0.6738878   -0.6598848

   ===> TOTAL CPU       TIME:    346.1 (INIT =      1.5 + K-POINTS =    344.6)
   > SUM OF WALL CLOCK TIMES:    359.5 (INIT =      1.6 + K-POINTS =    357.9)
      Maximum WALL clock time:    360.093922019005
      Maximum CPU time:           346.340000000000


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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