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<p>I'm using Ubuntu 20.04 LTS also but with a patched WIEN2k 21.1
that was compiled with gfortran and OpenBLAS. The WIEN2k 21.1 bug
fixes (patches) I got from the past posts in the mailing list. A
list of the url links to those posts are in the README file at
[1].<br>
</p>
<p>I also recently encountered a SIGSEGV segmentation fault (core
dumped) runtime error when running lapw1 even though OpenBLAS
0.3.18 compiled successfully. I try to use the latest stable
release of OpenBLAS, which is currently 0.3.18 [2]. However, in
my case: My system has an AMD processor that targets Barcelona,
and as it turns out, I found an OpenBLAS issue report at [3].
There it describes how OpenBLAS 0.3.15 works but OpenBLAS 0.3.16,
0.3.17, and 0.3.18 crashes for a processor that has a Barcelona
target where the fix won't be available until a future 0.3.19
release. As a workaround until 0.3.19 becomes available, I found
that I could use the current OpenBLAS development version
(0.3.18.dev) to have the fix.</p>
<p>I have not tried the compile settings at [4]. I'm using just a
'basic' set of compile settings for being able to do serial,
k-point parallel, or mpi parallel with WIEN2k. By 'basic', I mean
I using non-optimized flags as I haven't went through the GNU
documentation [5] to optimize all the flags for my specific
processor.<br>
</p>
<p>Should you be interested in the details on how I installed WIEN2k
21.1 for my system. I have made it available at [6], which you
will probably find to be very similar to the older install
described at [7].<br>
</p>
[1] <a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1">https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1</a><br>
[2] <a class="moz-txt-link-freetext" href="https://github.com/xianyi/OpenBLAS/releases">https://github.com/xianyi/OpenBLAS/releases</a><br>
[3] <a class="moz-txt-link-freetext" href="https://github.com/xianyi/OpenBLAS/issues/3421">https://github.com/xianyi/OpenBLAS/issues/3421</a><br>
[4]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21482.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21482.html</a><br>
<div class="moz-cite-prefix">[5] <a class="moz-txt-link-freetext" href="https://gcc.gnu.org/wiki/GFortran">https://gcc.gnu.org/wiki/GFortran</a></div>
<div class="moz-cite-prefix">[6]
<a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k21.1_Install_with_gfortran.pdf">https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k21.1_Install_with_gfortran.pdf</a></div>
<div class="moz-cite-prefix">[7]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21134.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21134.html</a></div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Kind Regards,</div>
<div class="moz-cite-prefix">Gavin</div>
<div class="moz-cite-prefix">WIEN2k user<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 11/24/2021 3:09 AM, David Holec
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAG6tJFi_wsTN18QSCsn9nfnLUUn-8vR0GCPo=z9=E7M_DZrDzA@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">Hi Pavel,
<div><br>
</div>
<div>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.</div>
<div><br>
</div>
<div>I tried to compile it against the openblas library, but
although the compilation ends without any errors, I get a
segmentation fault when running lapw1 (on the test case from <a
href="http://www.wien2k.at/reg_user/benchmark/"
moz-do-not-send="true" class="moz-txt-link-freetext">http://www.wien2k.at/reg_user/benchmark/</a>).
The current setting are:</div>
<div><br>
</div>
<div><span style="font-family:monospace"><span
style="color:rgb(0,0,0)"> L Linker Flags:
$(FOPT)
-L/usr/lib/x86_64-linux-gnu/openblas64-openmp
</span><br>
R R_LIBS (LAPACK+BLAS):
/usr/lib/x86_64-linux-gnu/openblas64-openmp/libopenblas64.so.0
-lpthread<br>
<br>
</span>
<div>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr">
<div><span style="background-color:rgb(255,255,255)"><font
color="#444444">(The rest is as I wrote in my
first email.) Here is the list of linked
libraries:</font></span></div>
<span style="background-color:rgb(255,255,255)"><font
color="#444444">
<div><span style="font-family:monospace"><span
style="color:rgb(0,0,0)">$ ldd lapw1
</span><br>
linux-vdso.so.1 (0x00007ffea57d6000)
<br>
<b>libopenblas64.so.0 =>
/lib/x86_64-linux-gnu/libopenblas64.so.0
(0x000014fe2b2e5000)
</b><br>
libpthread.so.0 =>
/lib/x86_64-linux-gnu/libpthread.so.0
(0x000014fe2b2c2000)
<br>
libgfortran.so.5 =>
/lib/x86_64-linux-gnu/libgfortran.so.5
(0x000014fe2affa000)
<br>
libm.so.6 =>
/lib/x86_64-linux-gnu/libm.so.6
(0x000014fe2aeab000)
<br>
libmvec.so.1 =>
/lib/x86_64-linux-gnu/libmvec.so.1
(0x000014fe2ae7f000)
<br>
libgomp.so.1 =>
/lib/x86_64-linux-gnu/libgomp.so.1
(0x000014fe2ae3d000)
<br>
libc.so.6 =>
/lib/x86_64-linux-gnu/libc.so.6
(0x000014fe2ac49000)
<br>
/lib64/ld-linux-x86-64.so.2
(0x000014fe2d4d3000)
<br>
libquadmath.so.0 =>
/lib/x86_64-linux-gnu/libquadmath.so.0
(0x000014fe2abff000)
<br>
libgcc_s.so.1 =>
/lib/x86_64-linux-gnu/libgcc_s.so.1
(0x000014fe2abe4000)
<br>
libdl.so.2 =>
/lib/x86_64-linux-gnu/libdl.so.2
(0x000014fe2abde000)<br>
<br>
</span></div>
<div><font face="arial, sans-serif">And here is the
stacking fault (it doesn't tell me anything):</font></div>
<div><span style="font-family:monospace"><span
style="color:rgb(0,0,0)">$x lapw1
</span><br>
<br>
Program received signal SIGSEGV: Segmentation
fault - invalid memory reference.
<br>
<br>
Backtrace for this error:
<br>
#0 0x148fb48b8d21 in ???
<br>
#1 0x148fb48b7ef5 in ???
<br>
#2 0x148fb452d20f in ???
<br>
#3 0x148fb54495fb in ???
<br>
Segmentation fault
<br>
0.949u 0.472s 0:00.84 167.8% 0+0k
14400+10992io 31pf+0w</span></div>
<div><span style="font-family:monospace"><br>
</span></div>
<div><font face="arial, sans-serif">Any idea?</font></div>
<div><span style="font-family:monospace"><br>
</span></div>
<div><font face="arial, sans-serif">With the
settings I reported yesterday, everything works
just fine (though probably not very efficiently
- but this is not a problem for me as this
binary is not a "production" binary on any HPC):</font></div>
<div><font face="arial, sans-serif"><br>
</font></div>
<div><span style="font-family:monospace"><span
style="color:rgb(0,0,0)">$ ldd lapw1
</span><br>
linux-vdso.so.1 (0x00007ffc60765000)
<br>
<b>libblas.so.3 =>
/lib/x86_64-linux-gnu/libblas.so.3
(0x0000150cec90f000)
<br>
liblapack.so.3 =>
/lib/x86_64-linux-gnu/liblapack.so.3
(0x0000150cec26b000)
</b><br>
libpthread.so.0 =>
/lib/x86_64-linux-gnu/libpthread.so.0
(0x0000150cec248000)
<br>
libgfortran.so.5 =>
/lib/x86_64-linux-gnu/libgfortran.so.5
(0x0000150cebf80000)
<br>
libm.so.6 =>
/lib/x86_64-linux-gnu/libm.so.6
(0x0000150cebe31000)
<br>
libmvec.so.1 =>
/lib/x86_64-linux-gnu/libmvec.so.1
(0x0000150cebe05000)
<br>
libgomp.so.1 =>
/lib/x86_64-linux-gnu/libgomp.so.1
(0x0000150cebdc1000)
<br>
libc.so.6 =>
/lib/x86_64-linux-gnu/libc.so.6
(0x0000150cebbcf000)
<br>
libgcc_s.so.1 =>
/lib/x86_64-linux-gnu/libgcc_s.so.1
(0x0000150cebbb4000)
<br>
/lib64/ld-linux-x86-64.so.2
(0x0000150cec9fc000)
<br>
libquadmath.so.0 =>
/lib/x86_64-linux-gnu/libquadmath.so.0
(0x0000150cebb6a000)
<br>
libdl.so.2 =>
/lib/x86_64-linux-gnu/libdl.so.2
(0x0000150cebb64000)<br>
</span>
<br>
</div>
<div>and:</div>
<div><br>
</div>
<div><span style="font-family:monospace"><span
style="color:rgb(0,0,0)">$ x lapw1
</span><br>
STOP LAPW1 END
<br>
162.045u 0.918s 2:31.25 107.7% 0+0k
8976+37856io 35pf+0w
<br>
<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) = 16.3, HNS = 20.0, </span><span
style="font-weight:bold;color:rgb(255,84,84)">HORB</span><span
style="color:rgb(0,0,0)"> = 0.0, DIAG =
125.9, 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) = 4.4, HNS = 20.0, </span><span
style="font-weight:bold;color:rgb(255,84,84)">HORB</span><span
style="color:rgb(0,0,0)"> = 0.0, DIAG =
126.0, SYNC = 0.0</span><br>
</span></div>
<div><br>
</div>
<div>(I am using it on my 10-year old "type writer":</div>
<div><span style="font-family:monospace"><span
style="color:rgb(0,0,0)">$lscpu
</span><br>
Architecture: x86_64
<br>
CPU op-mode(s): 32-bit, 64-bit
<br>
Byte Order: Little Endian
<br>
Vendor ID: GenuineIntel
<br>
CPU family: 6
<br>
Model: 26
<br>
Model name: Intel(R)
Xeon(R) CPU W3550 @ 3.07GHz</span></div>
<div><span style="font-family:monospace">)</span><span
style="font-family:monospace"><br>
</span></div>
<div><span style="font-family:monospace"><br>
</span></div>
<div><span style="font-family:monospace"><br>
</span></div>
---<br>
<b>Dr David Holec</b></font></span>
<div><i style="background-color:rgb(255,255,255)"><font
color="#444444">Computational Materials Science
group</font></i></div>
<div><span style="background-color:rgb(255,255,255)"><font
color="#444444">Department of Materials Science<br>
Montanuniversität Leoben<i><br>
</i></font></span></div>
<div><span style="background-color:rgb(255,255,255)"><font
color="#444444"><br>
</font></span></div>
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color="#444444"><img
src="https://docs.google.com/uc?export=download&id=1ckotMwDdxdBh15n7INYd0vppBJC4m3WF&revid=0BzAPFsUi1lR7b01FZnhQTWpZMUpuMVIvVE5mV3Zkdno3amZnPQ"
moz-do-not-send="true" width="64" height="96"><br>
</font></i></div>
<div><font color="#444444"><span
style="background-color:rgb(255,255,255)"></span></font></div>
<div><span style="background-color:rgb(255,255,255)"><font
color="#444444"><br>
Franz-Josef-Strasse 18, A-8700 Leoben, Austria<br>
tel. +43-(0)3842-4024211<br>
fax. +43-(0)3842-4024202<br>
<a href="http://materials.unileoben.ac.at/"
target="_blank" moz-do-not-send="true">materials.unileoben.ac.at</a><br>
<a href="http://cms.unileoben.ac.at/"
target="_blank" moz-do-not-send="true">cms.unileoben.ac.at</a></font></span></div>
<div><span style="background-color:rgb(255,255,255)"><font
color="#999999">________________________________</font></span></div>
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color="#999999">WHERE RESEARCH MEETS FUTURE</font></span></div>
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</blockquote>
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