<div dir="auto">There should be no issues compiling and running older versions with oneapi.<div dir="auto"><br></div><div dir="auto">There are probably issues with the latest gfortran (10 or later).<br><br><div data-smartmail="gmail_signature" dir="auto">---<br>Prof Laurence Marks<br>"Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Györgyi<br><a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, May 15, 2021, 09:12 Abo; Gavin Sky <<a href="mailto:gsabo@crimson.ua.edu" target="_blank" rel="noreferrer">gsabo@crimson.ua.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<div>If it is happening only with the -10 volume change, then the solution could be to just not use the -10 and use the smaller volume changes like -1, -2, -3, etc. That is if those calculations are completing successfully.</div>
<div><br>
</div>
<div>I don't think it was reported to the mailing list but in one of my private communications I found that another WIEN2k user had the same gfortran mixer malloc(): memory corruption error. It looked like they were using WIEN2k 14.1
when the error occurred. The user resolved that error by using WIEN2k 14.2 and compiled it with ifort instead of gfortran. The user had also used fftw3 [
<a href="https://urldefense.com/v3/__http://www.fftw.org/__;!!Dq0X2DkFhyF93HkjWTBQKhk!AYjZ8I8gL-L1dhIuVVTqcNvLW9NLHAsm4OgW1n1VNyaDHmC3X0Mvg9E6PDeK4e-y9YLrRg$" id="m_5759140887246732244m_-8282151882737030184LPlnk" rel="noreferrer noreferrer" target="_blank">http://www.fftw.org/</a> ] in the compile of WIEN2k.<br>
</div>
<div></div>
<br>
<div>As seen on the updates webpage [ <a href="https://urldefense.com/v3/__http://www.wien2k.at/reg_user/updates/__;!!Dq0X2DkFhyF93HkjWTBQKhk!AYjZ8I8gL-L1dhIuVVTqcNvLW9NLHAsm4OgW1n1VNyaDHmC3X0Mvg9E6PDeK4e92_vbMJg$" id="m_5759140887246732244m_-8282151882737030184LPlnk" rel="noreferrer noreferrer" target="_blank">
http://www.wien2k.at/reg_user/updates/</a> ], there is now a WIEN2k 21.1. You may want to try it as it contains all the gfortran fixes to the code since version 14.1 as it might resolve your error.</div>
<div><br>
</div>
<div>As an alternative to ifort, there is the Intel oneAPI:<br>
</div>
<div><br>
</div>
<a href="https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20884.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!AYjZ8I8gL-L1dhIuVVTqcNvLW9NLHAsm4OgW1n1VNyaDHmC3X0Mvg9E6PDeK4e-gjWeN9Q$" rel="noreferrer noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20884.html</a><br>
<a href="https://urldefense.com/v3/__https://software.intel.com/content/www/us/en/develop/documentation/get-started-with-intel-oneapi-hpc-linux/top.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!AYjZ8I8gL-L1dhIuVVTqcNvLW9NLHAsm4OgW1n1VNyaDHmC3X0Mvg9E6PDeK4e8PAb6AMg$" rel="noreferrer noreferrer" target="_blank">https://software.intel.com/content/www/us/en/develop/documentation/get-started-with-intel-oneapi-hpc-linux/top.html</a><br>
<div><br>
</div>
<div>As seen in the above link, WIEN2k 21.1 reported to successful compile and run using the oneAPI compiler(s) but it is unknown if the older versions of WIEN2k work okay or not using the oneAPI.</div>
<div><br>
</div>
<div>If you encounter any Linux package dependency issues for using WIEN2k 21.1 and/or oneAPI it might also be necessary to upgrade the from the older Ubuntu version that you are using:<br>
</div>
<div><br>
</div>
<div><a href="https://urldefense.com/v3/__https://ubuntu.com/tutorials/upgrading-ubuntu-desktop*1-before-you-start__;Iw!!Dq0X2DkFhyF93HkjWTBQKhk!AYjZ8I8gL-L1dhIuVVTqcNvLW9NLHAsm4OgW1n1VNyaDHmC3X0Mvg9E6PDeK4e9tkJjpJQ$" id="m_5759140887246732244m_-8282151882737030184LPlnk" rel="noreferrer noreferrer" target="_blank">https://ubuntu.com/tutorials/upgrading-ubuntu-desktop#1-before-you-start</a><br>
</div>
<div></div>
<div><a href="https://urldefense.com/v3/__https://ubuntu.com/server/docs/upgrade-introduction__;!!Dq0X2DkFhyF93HkjWTBQKhk!AYjZ8I8gL-L1dhIuVVTqcNvLW9NLHAsm4OgW1n1VNyaDHmC3X0Mvg9E6PDeK4e9cRqyQYQ$" id="m_5759140887246732244m_-8282151882737030184LPlnk" rel="noreferrer noreferrer" target="_blank">https://ubuntu.com/server/docs/upgrade-introduction</a><br>
</div>
<div></div>
<br>
<div><br>
</div>
<div>On 5/15/2021 3:03 AM, Karima Karim wrote:<br>
</div>
<blockquote type="cite">
<div style="font-family:Helvetica Neue,Helvetica,Arial,sans-serif;font-size:13px">
<div>dear wien2k users</div>
<div><br>
</div>
<div dir="ltr"><span>I am using wien2k 14 in ubuntu 16.04 and when I run optimisation, , I am getting the errors . I could not solve this problem.please help me</span><span></span></div>
<div><br>
</div>
<div dir="ltr">
<div>
<pre>STOP DSTART ENDS
12.3u 0.0s 0:12.49 98.9% 0+0k 0+560io 0pf+0w
STOP DSTART ENDS
13.1u 0.0s 0:13.17 99.8% 0+0k 0+576io 0pf+0w
running dstart in single mode
STOP DSTART ENDS
18.3u 0.0s 0:18.41 99.7% 0+0k 24+592io 0pf+0w
0.1u 0.0s 0:00.14 92.8% 0+0k 48+536io 1pf+0w
clmextrapol_lapw has generated a new SrZrO3.clmsum
hup: Command not found.
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
STOP LAPW0 END
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
STOP LAPW1 END
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
STOP LAPW2 END
STOP CORE END
*** Error in `/home/mounir/wien2k/mixer': malloc(): memory corruption: 0x0997ad00 ***
======= Backtrace: =========
/lib/i386-linux-gnu/libc.so.6(+0x67387)[0x40241387]
/lib/i386-linux-gnu/libc.so.6(+0x6d307)[0x40247307]
/lib/i386-linux-gnu/libc.so.6(+0x6f432)[0x40249432]
/lib/i386-linux-gnu/libc.so.6(__libc_malloc+0xc5)[0x4024b085]
/lib/i386-linux-gnu/libc.so.6(strndup+0x2c)[0x4024f3fc]
/usr/lib/i386-linux-gnu/libgfortran.so.3(+0x1334c)[0x4006b34c]
/usr/lib/i386-linux-gnu/libgfortran.so.3(+0xb3784)[0x4010b784]
/usr/lib/i386-linux-gnu/libgfortran.so.3(+0xc28bd)[0x4011a8bd]
/home/mounir/wien2k/mixer[0x804a49d]
/home/mounir/wien2k/mixer[0x805647b]
/home/mounir/wien2k/mixer[0x80493be]
/lib/i386-linux-gnu/libc.so.6(__libc_start_main+0xf7)[0x401f2647]
/home/mounir/wien2k/mixer[0x80493df]
======= Memory map: ========
08048000-08145000 r-xp 00000000 08:17 1838483 /home/mounir/wien2k/mixer
08145000-08146000 r--p 000fc000 08:17 1838483 /home/mounir/wien2k/mixer
08146000-08147000 rw-p 000fd000 08:17 1838483 /home/mounir/wien2k/mixer
08147000-081c0000 rw-p 00000000 00:00 0
09940000-099a4000 rw-p 00000000 00:00 0 [heap]
40016000-40039000 r-xp 00000000 08:15 654166 /lib/i386-linux-gnu/<a href="http://ld-2.23.so" rel="noreferrer noreferrer" target="_blank">ld-2.23.so</a>
40039000-4003a000 r--p 00022000 08:15 654166 /lib/i386-linux-gnu/<a href="http://ld-2.23.so" rel="noreferrer noreferrer" target="_blank">ld-2.23.so</a>
4003a000-4003b000 rw-p 00023000 08:15 654166 /lib/i386-linux-gnu/<a href="http://ld-2.23.so" rel="noreferrer noreferrer" target="_blank">ld-2.23.so</a>
4003b000-4003d000 r--p 00000000 00:00 0 [vvar]
4003d000-4003e000 r-xp 00000000 00:00 0 [vdso]
4003e000-40040000 rw-p 00000000 00:00 0
40058000-40165000 r-xp 00000000 08:15 786938 /usr/lib/i386-linux-gnu/libgfortran.so.3.0.0
40165000-40166000 ---p 0010d000 08:15 786938 /usr/lib/i386-linux-gnu/libgfortran.so.3.0.0
40166000-40167000 r--p 0010d000 08:15 786938 /usr/lib/i386-linux-gnu/libgfortran.so.3.0.0
40167000-40168000 rw-p 0010e000 08:15 786938 /usr/lib/i386-linux-gnu/libgfortran.so.3.0.0
40168000-401bb000 r-xp 00000000 08:15 654172 /lib/i386-linux-gnu/<a href="http://libm-2.23.so" rel="noreferrer noreferrer" target="_blank">libm-2.23.so</a>
401bb000-401bc000 r--p 00052000 08:15 654172 /lib/i386-linux-gnu/<a href="http://libm-2.23.so" rel="noreferrer noreferrer" target="_blank">libm-2.23.so</a>
401bc000-401bd000 rw-p 00053000 08:15 654172 /lib/i386-linux-gnu/<a href="http://libm-2.23.so" rel="noreferrer noreferrer" target="_blank">libm-2.23.so</a>
401bd000-401d9000 r-xp 00000000 08:15 655654 /lib/i386-linux-gnu/libgcc_s.so.1
401d9000-401da000 rw-p 0001b000 08:15 655654 /lib/i386-linux-gnu/libgcc_s.so.1
401da000-4038a000 r-xp 00000000 08:15 654224 /lib/i386-linux-gnu/<a href="http://libc-2.23.so" rel="noreferrer noreferrer" target="_blank">libc-2.23.so</a>
4038a000-4038b000 ---p 001b0000 08:15 654224 /lib/i386-linux-gnu/<a href="http://libc-2.23.so" rel="noreferrer noreferrer" target="_blank">libc-2.23.so</a>
4038b000-4038d000 r--p 001b0000 08:15 654224 /lib/i386-linux-gnu/<a href="http://libc-2.23.so" rel="noreferrer noreferrer" target="_blank">libc-2.23.so</a>
4038d000-4038e000 rw-p 001b2000 08:15 654224 /lib/i386-linux-gnu/<a href="http://libc-2.23.so" rel="noreferrer noreferrer" target="_blank">libc-2.23.so</a>
4038e000-40391000 rw-p 00000000 00:00 0
40391000-40423000 r-xp 00000000 08:15 791447 /usr/lib/i386-linux-gnu/libquadmath.so.0.0.0
40423000-40424000 r--p 00091000 08:15 791447 /usr/lib/i386-linux-gnu/libquadmath.so.0.0.0
40424000-40425000 rw-p 00092000 08:15 791447 /usr/lib/i386-linux-gnu/libquadmath.so.0.0.0
40425000-40909000 rw-p 00000000 00:00 0
40a00000-40a21000 rw-p 00000000 00:00 0
40a21000-40b00000 ---p 00000000 00:00 0
bf95b000-bf97d000 rw-p 00000000 00:00 0 [stack]
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
#0 0x4006BC66
#1 0x4006AD0E
#2 0x4003DC13
#3 0x4003DC31
#4 0x40205EB8
#5 0x40207416
#6 0x4024138B
#7 0x40247306
#8 0x40249431
#9 0x4024B084
#10 0x4024F3FB
#11 0x4006B34B
#12 0x4010B783
#13 0x4011A8BC
#14 0x804A49C in integrn_
#15 0x805647A in MAIN__ at mixer.F:?
> stop error
ERROR status in SrZrO3_vol_-10.0
</pre>
</div>
</div>
</div>
</blockquote>
<br>
</div>
</div>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!AYjZ8I8gL-L1dhIuVVTqcNvLW9NLHAsm4OgW1n1VNyaDHmC3X0Mvg9E6PDeK4e9K6JsO3g$" rel="noreferrer noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!AYjZ8I8gL-L1dhIuVVTqcNvLW9NLHAsm4OgW1n1VNyaDHmC3X0Mvg9E6PDeK4e9K6JsO3g$</a> <br>
SEARCH the MAILING-LIST at: <a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!AYjZ8I8gL-L1dhIuVVTqcNvLW9NLHAsm4OgW1n1VNyaDHmC3X0Mvg9E6PDeK4e-Q8ndqkA$" rel="noreferrer noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!AYjZ8I8gL-L1dhIuVVTqcNvLW9NLHAsm4OgW1n1VNyaDHmC3X0Mvg9E6PDeK4e-Q8ndqkA$</a> <br>
</blockquote></div>