[Wien] Compiling Wien2k 21.1 on Ubuntu 20.04 with gfortran

[Pavel Ondračka]

Hi David,

this is as good as it goes I guess, the HAMILT was speed up by ~30%,
but it is not so noticeable, because it actually scales much better
with the thread number than the rest (so it is actually running much
faster than the other parts at 4 threads, therefore further
improvements are not as much visible), it is more relevant at the k-
point parallel scenarios.

Anyway best luck
Pavel

On Thu, 2021-11-25 at 09:58 +0100, David Holec wrote:
> Hi Pavel,
> 
> I have added now -DHAVE_LIBMVEC to the compiler options as you have
> suggested (and removed it from the preprocessor flags). 
> 
>  O   Compiler options:        -ffree-form -O2 -ftree-vectorize -
> march=native -ffree-line-length-none -ffpe-summary=none -
> DHAVE_LIBMVEC
>  P   Preprocessor flags       -DParallel
> 
> 
> Here are the results of the test case:
> 
> $ x lapw1          
> STOP  LAPW1 END
> 109.094u 1.126s 0:29.41 374.7%  0+0k 0+37864io 0pf+0w
> $ grep HORB *output1*
> test_case.output1:       TIME HAMILT (CPU)  =    11.9, HNS =    15.2,
> HORB =     0.0, DIAG =    82.4, SYNC =     0.0
> test_case.output1:       TIME HAMILT (WALL) =     3.1, HNS =     4.4,
> HORB =     0.0, DIAG =    21.2, SYNC =     0.0
> 
> 
> David
> 
> ---
> Dr David Holec
> Computational Materials Science group
> Department of Materials Science
> Montanuniversität Leoben
> 
> 
> 
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