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 <[email protected]> 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/[email protected]/msg20884.html > <https://urldefense.com/v3/__https://www.mail-archive.com/[email protected]/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 > > > > _______________________________________________ > Wien mailing list > [email protected] > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!AYjZ8I8gL-L1dhIuVVTqcNvLW9NLHAsm4OgW1n1VNyaDHmC3X0Mvg9E6PDeK4e9K6JsO3g$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!AYjZ8I8gL-L1dhIuVVTqcNvLW9NLHAsm4OgW1n1VNyaDHmC3X0Mvg9E6PDeK4e-Q8ndqkA$ >
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