<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p>This is a prime example how one can benefit from using the proper
software, much more than when buying a more expensive hardware.</p>
<p>The speedup from 150 to 30 seconds (wall-time factor 5) on a
4-core cpu is impressive.</p>
<p>Peter Blaha<br>
</p>
<div class="moz-cite-prefix">Am 24.11.2021 um 13:55 schrieb David
Holec:<br>
</div>
<blockquote type="cite"
cite="mid:CAG6tJFhKTe=8cK3f3z-L3WZvagXL6wFmkjWYXmZpf=g7YQw4zg@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">Dear Pavel,
<div><br>
</div>
<div>Many thanks again for your patience and guidance. With the <span
style="color:rgb(0,0,0);font-family:monospace">libopenblas-openmp-dev</span> package
it seems to work well!</div>
<div><br>
</div>
<div><span style="font-family:monospace"><span
style="color:rgb(0,0,0)">$ ldd lapw1
</span><br>
linux-vdso.so.1 (0x00007ffca83d8000)
<br>
<b>libopenblas.so.0 =>
/lib/x86_64-linux-gnu/libopenblas.so.0
(0x000014563f924000)
</b><br>
libgfortran.so.5 =>
/lib/x86_64-linux-gnu/libgfortran.so.5 (0x000014563f65c000)
<br>
libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6
(0x000014563f50d000)
<br>
libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1
(0x000014563f4e1000)
<br>
libgomp.so.1 => /lib/x86_64-linux-gnu/libgomp.so.1
(0x000014563f49f000)
<br>
libpthread.so.0 =>
/lib/x86_64-linux-gnu/libpthread.so.0 (0x000014563f47c000)
<br>
libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6
(0x000014563f288000)
<br>
/lib64/ld-linux-x86-64.so.2 (0x0000145641b2d000)
<br>
libquadmath.so.0 =>
/lib/x86_64-linux-gnu/libquadmath.so.0 (0x000014563f23e000)
<br>
libgcc_s.so.1 =>
/lib/x86_64-linux-gnu/libgcc_s.so.1 (0x000014563f223000)
<br>
libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2
(0x000014563f21d000)<br>
</span></div>
<div>
<div>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr">
<div><span style="background-color:rgb(255,255,255)"><font
color="#444444"><br>
</font></span></div>
<div><span style="background-color:rgb(255,255,255)"><font
color="#444444">and these options in siteconfig:</font></span></div>
<div><span style="font-family:monospace"><span
style="color:rgb(0,0,0)"> L Linker Flags:
$(FOPT)
-L/usr/lib/x86_64-linux-gnu/openblas-openmp
</span><br>
R R_LIBS (LAPACK+BLAS): -lopenblas<br>
<br>
</span></div>
<div><font face="arial, sans-serif">I also get better
timings now (though the TIME HAMILT are slightly
longer, but overall improvement):</font></div>
<div><span style="font-family:monospace"><span
style="color:rgb(0,0,0)">$ ../x lapw1
</span><br>
STOP LAPW1 END
<br>
119.400u 1.937s 0:32.53 372.9% 0+0k 0+37864io
0pf+0w<br>
</span><span style="font-family:monospace"><span
style="color:rgb(0,0,0)">$ grep HORB *output1*
</span><br>
<span style="color:rgb(178,24,178)">test_case.output1</span><span
style="color:rgb(24,178,178)">:</span><span
style="color:rgb(0,0,0)"> TIME HAMILT (CPU)
= 17.3, HNS = 18.4, </span><span
style="font-weight:bold;color:rgb(255,84,84)">HORB</span><span
style="color:rgb(0,0,0)"> = 0.0, DIAG =
85.0, SYNC = 0.0
</span><br>
<span style="color:rgb(178,24,178)">test_case.output1</span><span
style="color:rgb(24,178,178)">:</span><span
style="color:rgb(0,0,0)"> TIME HAMILT (WALL)
= 4.6, HNS = 5.2, </span><span
style="font-weight:bold;color:rgb(255,84,84)">HORB</span><span
style="color:rgb(0,0,0)"> = 0.0, DIAG =
22.0, SYNC = 0.0</span><br>
</span></div>
<span style="background-color:rgb(255,255,255)"><font
color="#444444">
<div><span style="background-color:rgb(255,255,255)"><br>
</span></div>
</font></span></div>
</div>
</div>
</div>
</div>
</blockquote>
<br>
<blockquote type="cite"
cite="mid:CAG6tJFhKTe=8cK3f3z-L3WZvagXL6wFmkjWYXmZpf=g7YQw4zg@mail.gmail.com">
<div dir="ltr">
<div>
<div>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr">> $ grep HORB *output1* <br>
</div>
</div>
</div>
</div>
</div>
<div class="gmail_quote">
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
> test_case.output1: TIME HAMILT (CPU) = 16.3,
HNS = 20.0,<br>
> HORB = 0.0, DIAG = 125.9, SYNC = 0.0<br>
> test_case.output1: TIME HAMILT (WALL) = 4.4,
HNS = 20.0,<br>
> HORB = 0.0, DIAG = 126.0, SYNC = 0.0</blockquote>
</div>
</blockquote>
<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
WWW: <a class="moz-txt-link-freetext" href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a> WIEN2k: <a class="moz-txt-link-freetext" href="http://www.wien2k.at">http://www.wien2k.at</a>
-------------------------------------------------------------------------</pre>
</body>
</html>