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

Tue Jun 11 11:13:25 CEST 2024

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

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