[Wien] Compiling Wien2k 21.1 on Ubuntu 20.04 with gfortran

[Peter Blaha]

This is a prime example how one can benefit from using the proper 
software, much more than when buying a more expensive hardware.

The speedup from 150 to 30 seconds (wall-time factor 5) on a 4-core cpu 
is impressive.

Peter Blaha

Am 24.11.2021 um 13:55 schrieb David Holec:
> Dear Pavel,
>
> Many thanks again for your patience and guidance. With the 
> libopenblas-openmp-dev package it seems to work well!
>
> $ ldd lapw1
>        linux-vdso.so.1 (0x00007ffca83d8000)
> *libopenblas.so.0 => /lib/x86_64-linux-gnu/libopenblas.so.0 
> (0x000014563f924000) *
>        libgfortran.so.5 => /lib/x86_64-linux-gnu/libgfortran.so.5 
> (0x000014563f65c000)
>        libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x000014563f50d000)
>        libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 
> (0x000014563f4e1000)
>        libgomp.so.1 => /lib/x86_64-linux-gnu/libgomp.so.1 
> (0x000014563f49f000)
>        libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 
> (0x000014563f47c000)
>        libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x000014563f288000)
>        /lib64/ld-linux-x86-64.so.2 (0x0000145641b2d000)
>        libquadmath.so.0 => /lib/x86_64-linux-gnu/libquadmath.so.0 
> (0x000014563f23e000)
>        libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 
> (0x000014563f223000)
>        libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x000014563f21d000)
>
> and these options in siteconfig:
>  L   Linker Flags:            $(FOPT) 
> -L/usr/lib/x86_64-linux-gnu/openblas-openmp
>  R   R_LIBS (LAPACK+BLAS):    -lopenblas
>
> I also get better timings now (though the TIME HAMILT are slightly 
> longer, but overall improvement):
> $ ../x lapw1
> STOP  LAPW1 END
> 119.400u 1.937s 0:32.53 372.9%  0+0k 0+37864io 0pf+0w
> $ grep HORB *output1*
> test_case.output1:      TIME HAMILT (CPU)  =    17.3, HNS =    18.4, 
> HORB=     0.0, DIAG =    85.0, SYNC =     0.0
> test_case.output1:      TIME HAMILT (WALL) =     4.6, HNS =     5.2, 
> HORB=     0.0, DIAG =    22.0, SYNC =     0.0
>

> > $ grep HORB *output1*
>
>     > test_case.output1:       TIME HAMILT (CPU)  =    16.3, HNS =
>        20.0,
>     > HORB =     0.0, DIAG =   125.9, SYNC =     0.0
>     > test_case.output1:       TIME HAMILT (WALL) =     4.4, HNS =
>        20.0,
>     > HORB =     0.0, DIAG =   126.0, SYNC =     0.0
>
-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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