I am able to do the calculations after considering your suggestion.
Thank You very much
Regards
Asif
On Wed, Nov 24, 2021 at 8:11 PM Peter Blaha
wrote:
> I do not know about wanniertools.
>
> However, I do not see any advantage of using a slab with 600 atom
> thickness. This is a complete
On Wed, 2021-11-24 at 16:51 +0100, Peter Blaha wrote:
> Just for information: the -DHAVE_LIBMVEC is a preprocessor option
> (like -DINTEL_VML for ifort) and will speedup the HAMILT part due to
> a vectorization of cosine/sine functions.
Sorry for not being specific enough, -DHAVE_LIBMVEC should
I see... I have added it to preprocessor flags (hopefully that is correct):
P Preprocessor flags -DParallel -DHAVE_LIBM
recompiled and ran the test again - not a significant speed-up though:
$ x lapw1
STOP LAPW1 END
115.970u 2.083s 0:31.90 370.0% 0+0k 22400+37864io 43pf+0w
David
Just for information: the -DHAVE_LIBMVEC is a preprocessor option (like
-DINTEL_VML for ifort) and will speedup the HAMILT part due to a
vectorization of cosine/sine functions.
As far as I remember, it is available only with more recent
gfortran/openblas versions, therefore not yet a
I do not know about wanniertools.
However, I do not see any advantage of using a slab with 600 atom
thickness. This is a complete overkill, in particular when you use
inaccurate positions.
0.3300 is NOT 1/3 !
I do not know how you generated the struct file, but usually all
Dear David,
nice, ~30 seconds instead of ~150 :-)
BTW is this already with "-DHAVE_LIBMVEC" in compiler options?
For your real workflow you might also try to experiment with the number
of threads vs number of k-points in parallel (now it seems you are
already running at 4 threads for the
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
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 (0x7ffca83d8000)
*libopenblas.so.0 => /lib/x86_64-linux-gnu/libopenblas.so.0
(0x14563f924000) *
libgfortran.so.5
Hi David,
well, it is hard to say without the debug info why the OpenBLAS crahes.
My guess is that you link with the 64bit interface, try to install the
standard one (openblas-openmp-devel) and replace openblas64-openmp with
openblas-openmp everywhere in you config. Also remove the -lpthread
Hi Pavel,
Many thanks for your insights. As you know, I am not an expert on how to
compile codes, for me, this is sadly a trial and error adventure.
I tried to compile it against the openblas library, but although the
compilation ends without any errors, I get a segmentation fault when
running
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