[Wien] error
Laurence Marks
laurence.marks at gmail.com
Sat May 15 16:19:34 CEST 2021
There should be no issues compiling and running older versions with oneapi.
There are probably issues with the latest gfortran (10 or later).
---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu
On Sat, May 15, 2021, 09:12 Abo; Gavin Sky <gsabo at crimson.ua.edu> wrote:
> 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.
>
> 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 [ http://www.fftw.org/
> <https://urldefense.com/v3/__http://www.fftw.org/__;!!Dq0X2DkFhyF93HkjWTBQKhk!AYjZ8I8gL-L1dhIuVVTqcNvLW9NLHAsm4OgW1n1VNyaDHmC3X0Mvg9E6PDeK4e-y9YLrRg$>
> ] in the compile of WIEN2k.
>
> As seen on the updates webpage [ http://www.wien2k.at/reg_user/updates/
> <https://urldefense.com/v3/__http://www.wien2k.at/reg_user/updates/__;!!Dq0X2DkFhyF93HkjWTBQKhk!AYjZ8I8gL-L1dhIuVVTqcNvLW9NLHAsm4OgW1n1VNyaDHmC3X0Mvg9E6PDeK4e92_vbMJg$>
> ], 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.
>
> As an alternative to ifort, there is the Intel oneAPI:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20884.html
> <https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20884.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!AYjZ8I8gL-L1dhIuVVTqcNvLW9NLHAsm4OgW1n1VNyaDHmC3X0Mvg9E6PDeK4e-gjWeN9Q$>
>
> https://software.intel.com/content/www/us/en/develop/documentation/get-started-with-intel-oneapi-hpc-linux/top.html
> <https://urldefense.com/v3/__https://software.intel.com/content/www/us/en/develop/documentation/get-started-with-intel-oneapi-hpc-linux/top.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!AYjZ8I8gL-L1dhIuVVTqcNvLW9NLHAsm4OgW1n1VNyaDHmC3X0Mvg9E6PDeK4e8PAb6AMg$>
>
> 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.
>
> 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:
>
> https://ubuntu.com/tutorials/upgrading-ubuntu-desktop#1-before-you-start
> <https://urldefense.com/v3/__https://ubuntu.com/tutorials/upgrading-ubuntu-desktop*1-before-you-start__;Iw!!Dq0X2DkFhyF93HkjWTBQKhk!AYjZ8I8gL-L1dhIuVVTqcNvLW9NLHAsm4OgW1n1VNyaDHmC3X0Mvg9E6PDeK4e9tkJjpJQ$>
> https://ubuntu.com/server/docs/upgrade-introduction
> <https://urldefense.com/v3/__https://ubuntu.com/server/docs/upgrade-introduction__;!!Dq0X2DkFhyF93HkjWTBQKhk!AYjZ8I8gL-L1dhIuVVTqcNvLW9NLHAsm4OgW1n1VNyaDHmC3X0Mvg9E6PDeK4e9cRqyQYQ$>
>
>
> On 5/15/2021 3:03 AM, Karima Karim wrote:
>
> dear wien2k users
>
> 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
>
> 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/ld-2.23.so
> 40039000-4003a000 r--p 00022000 08:15 654166 /lib/i386-linux-gnu/ld-2.23.so
> 4003a000-4003b000 rw-p 00023000 08:15 654166 /lib/i386-linux-gnu/ld-2.23.so
> 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/libm-2.23.so
> 401bb000-401bc000 r--p 00052000 08:15 654172 /lib/i386-linux-gnu/libm-2.23.so
> 401bc000-401bd000 rw-p 00053000 08:15 654172 /lib/i386-linux-gnu/libm-2.23.so
> 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/libc-2.23.so
> 4038a000-4038b000 ---p 001b0000 08:15 654224 /lib/i386-linux-gnu/libc-2.23.so
> 4038b000-4038d000 r--p 001b0000 08:15 654224 /lib/i386-linux-gnu/libc-2.23.so
> 4038d000-4038e000 rw-p 001b2000 08:15 654224 /lib/i386-linux-gnu/libc-2.23.so
> 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
>
>
>
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