[Wien] error

Sat May 15 16:12:06 CEST 2021

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/ ] in the compile of WIEN2k.

As seen on the updates webpage [ http://www.wien2k.at/reg_user/updates/ ], 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://software.intel.com/content/www/us/en/develop/documentation/get-started-with-intel-oneapi-hpc-linux/top.html

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://ubuntu.com/server/docs/upgrade-introduction

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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