[Wien] Re if : Expression Syntax. New installation in supercomputer. Need help.

Laurence Marks laurence.marks at gmail.com
Tue Jun 11 11:31:07 CEST 2024


If Check-mixer has no content then something went very wrong -- it did not
run a single cycle. Do cat *.error, at least one of the prior codes failed.
Also look at *day file. You have to find the error code before we can say
if it is an installation or user error

---
Professor Laurence Marks (Laurie)
www.numis.northwestern.edu
https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Tue, Jun 11, 2024, 18:43 Pranjal Nandi <pnandi at ub.edu> wrote:

> Dear Laurence
>
>
>
> Check-mixing gave no output.
>
>
>
> The struct file is of TiC (
> https://ubarcelona-my.sharepoint.com/:u:/g/personal/pnandi_ub_edu/EbP00byMDupDup4si5M14T8Br58CxZJf9VgJW74lwCh6mA?e=UsGjSs
> )
>
>
>
> Initialised using init_lapw -prec 1
>
>
>
> Is there a way to check if the installation was done correctly?
>
>
>
> While running run_lapw -ec 0.001, I am getting the following unexpected
> end to the SCF cycle.
>
>
>
>  LAPW0 END
>
>  LAPW1 END
>
>  LAPW2 END
>
>  CORE  END
>
>  MIXER END
>
> if: Expression Syntax.
>
>
>
> And after this, if I run the run_lapw -ec 0.001 -NI for 2-3 times
> individually, I am getting the following error.
>
>
>
> LAPW0 END
>
>  LAPW1 END
>
>  LAPW2 END
>
>  CORE  END
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>
> Image              PC                Routine            Line
> Source
>
> libpthread-2.28.s  000015348EA01C20  Unknown               Unknown  Unknown
>
> libmkl_def.so.2    0000153482C32755  Unknown               Unknown  Unknown
>
> libmkl_def.so.2    0000153482C39628  mkl_lapack_ps_def     Unknown  Unknown
>
> libmkl_core.so.2   0000153485F07E3C  mkl_lapack_dgeev      Unknown  Unknown
>
> libmkl_intel_lp64  000015348D6D5F2D  mkl_lapack__dgeev     Unknown  Unknown
>
> mixer              000000000048087A  ispositive_               121
> ModeBracket.f
>
> mixer              000000000047FF95  modebracket_               34
> ModeBracket.f
>
> mixer              000000000044FC53  modeswitch_                73
> ModeSwitch.f
>
> mixer              0000000000462462  qmix9_                    904  qmix9.f
>
> mixer              000000000041BCEE  MAIN__                   1565  mixer.F
>
> mixer              0000000000404BDD  Unknown               Unknown  Unknown
>
> libc-2.28.so       00001534852C9493  __libc_start_main     Unknown
> Unknown
>
> mixer              0000000000404AFE  Unknown               Unknown  Unknown
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>
> Image              PC                Routine            Line
> Source
>
> libpthread-2.28.s  000015348EA01C20  Unknown               Unknown  Unknown
>
> libiomp5.so        000015348E0F6271  Unknown               Unknown  Unknown
>
> libiomp5.so        000015348E0FEA76  Unknown               Unknown  Unknown
>
> ld-2.28.so         000015348EC1EC96  Unknown               Unknown
> Unknown
>
> libc-2.28.so       00001534852DFB0C  Unknown               Unknown
> Unknown
>
> libc-2.28.so       00001534852DFC40  on_exit               Unknown
> Unknown
>
> mixer              000000000049028A  Unknown               Unknown  Unknown
>
> mixer              0000000000404549  Unknown               Unknown  Unknown
>
> libpthread-2.28.s  000015348EA01C20  Unknown               Unknown  Unknown
>
> libmkl_def.so.2    0000153482C32755  Unknown               Unknown  Unknown
>
> libmkl_def.so.2    0000153482C39628  mkl_lapack_ps_def     Unknown  Unknown
>
> libmkl_core.so.2   0000153485F07E3C  mkl_lapack_dgeev      Unknown  Unknown
>
> libmkl_intel_lp64  000015348D6D5F2D  mkl_lapack__dgeev     Unknown  Unknown
>
> mixer              000000000048087A  ispositive_               121
> ModeBracket.f
>
> mixer              000000000047FF95  modebracket_               34
> ModeBracket.f
>
> mixer              000000000044FC53  modeswitch_                73
> ModeSwitch.f
>
> mixer              0000000000462462  qmix9_                    904  qmix9.f
>
> mixer              000000000041BCEE  MAIN__                   1565  mixer.F
>
> mixer              0000000000404BDD  Unknown               Unknown  Unknown
>
> libc-2.28.so       00001534852C9493  __libc_start_main     Unknown
> Unknown
>
> mixer              0000000000404AFE  Unknown               Unknown  Unknown
>
>
>
> >   stop error
>
>
>
>
>
>
>
> They dayfile is as the following.
>
>
>
>     start       (Mon Jun 10 18:06:16 CEST 2024) with lapw0 (40/99 to go)
>
>
>
>     cycle 1     (Mon Jun 10 18:06:16 CEST 2024)         (40/99 to go)
>
>
>
> >   lapw0       (18:06:16) 2.245u 0.088s 0:00.55 421.8% 0+0k 0+0io 0pf+0w
>
> >   lapw1               (18:06:16) 15.769u 0.892s 0:04.19 397.3%
> 0+0k 0+0io 0pf+0w
>
> >   lapw2               (18:06:21) 4.391u 0.372s 0:01.22 390.1% 0+0k 0+0io
> 0pf+0w
>
> >   lcore       (18:06:22) 0.015u 0.020s 0:00.03 100.0% 0+0k 0+0io 0pf+0w
>
> >   mixer       (18:06:23)
>
> Intel MKL ERROR: Parameter 3 was incorrect on entry to DGEBAL.
>
> 0.331u 0.043s 0:00.08 462.5%    0+0k 0+0io 0pf+0w
>
> error: command   /gpfs/data/fs71973/pranjal222/src/wien2k/mixer mixer.def
>   failed
>
>
>
> >   stop error
>
> Calculating TiC in /home/fs71973/pranjal222/WIEN2k/TiC
>
> on l50.vsc.xcat with PID 3206379
>
> using WIEN2k_23.2 (Release 9/3/2022) in
> /gpfs/data/fs71973/pranjal222/src/wien2k
>
>
>
>
>
>     start       (Mon Jun 10 18:06:16 CEST 2024) with lapw0 (40/99 to go)
>
>
>
>     cycle 1     (Mon Jun 10 18:06:16 CEST 2024)         (40/99 to go)
>
>
>
> >   lapw0       (18:06:16) 2.245u 0.088s 0:00.55 421.8% 0+0k 0+0io 0pf+0w
>
> >   lapw1               (18:06:16) 15.769u 0.892s 0:04.19 397.3%
> 0+0k 0+0io 0pf+0w
>
> >   lapw2               (18:06:21) 4.391u 0.372s 0:01.22 390.1% 0+0k 0+0io
> 0pf+0w
>
> >   lcore       (18:06:22) 0.015u 0.020s 0:00.03 100.0% 0+0k 0+0io 0pf+0w
>
> >   mixer       (18:06:23)
>
> Intel MKL ERROR: Parameter 3 was incorrect on entry to DGEBAL.
>
> 0.331u 0.043s 0:00.08 462.5%    0+0k 0+0io 0pf+0w
>
> error: command   /gpfs/data/fs71973/pranjal222/src/wien2k/mixer mixer.def
>   failed
>
>
>
> >   stop error
>
>
>
>
>
>
>
> I am absolutely lost at this stage and have no clue how to fix it.
>
>
>
> Strangely, I also dont see any stdout. I only see dayfile. What could be
> the reason?
>
>
>
> It would be very helpful if someone can kindly help me.
>
>
>
> Regards,
>
> Pranjal
>
>
> Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir
> informació confidencial o protegida legalment i s’adreça exclusivament a la
> persona o entitat destinatària. Si no consteu com a destinatari final o no
> teniu l’encàrrec de rebre’l, no esteu autoritzat a llegir-lo, retenir-lo,
> modificar-lo, distribuir-lo, copiar-lo ni a revelar-ne el contingut. Si
> l’heu rebut per error, informeu-ne el remitent i elimineu del sistema tant
> el missatge com els fitxers adjunts que hi pugui haver.
>
> Este mensaje, y los ficheros adjuntos que pueda incluir, puede contener
> información confidencial o legalmente protegida y está exclusivamente
> dirigido a la persona o entidad destinataria. Si usted no consta como
> destinatario final ni es la persona encargada de recibirlo, no está
> autorizado a leerlo, retenerlo, modificarlo, distribuirlo o copiarlo, ni a
> revelar su contenido. Si lo ha recibido por error, informe de ello al
> remitente y elimine del sistema tanto el mensaje como los ficheros adjuntos
> que pueda contener.
>
> This email message and any attachments it carries may contain confidential
> or legally protected material and are intended solely for the individual or
> organization to whom they are addressed. If you are not the intended
> recipient of this message or the person responsible for processing it, then
> you are not authorized to read, save, modify, send, copy or disclose any
> part of it. If you have received the message by mistake, please inform the
> sender of this and eliminate the message and any attachments it carries
> from your account.
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20240611/bebf6c0e/attachment-0001.htm>


More information about the Wien mailing list