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

[Pranjal Nandi]

Dear Peter,

Hello.

Yes, I do see NaN in clmval

in the clmsum I do see a lot of lines like " CLM(R) FOR L  4   M= 4

    0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
    0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00"

Does it indicate installation issue?If not, could you please tell the issue?  It has been compiled using ifort.

Here are the files :

Clmsum

https://ubarcelona-my.sharepoint.com/:u:/g/personal/pnandi_ub_edu/EaQibL3Dxi1Dl48Yhdrp3tcBFACeG4FLZV5o8zZK-kMhAw?e=TrqziQ

clmval

https://ubarcelona-my.sharepoint.com/:u:/g/personal/pnandi_ub_edu/EUqIjDxthkRGpYY9a2q0ry4BFwsDmYvrGw_P7FoC9Ap4yg?e=7HRqBY


With warm regards,
Pranjal

-----Original Message-----
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of Peter Blaha
Sent: Tuesday, June 11, 2024 12:36 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Re if : Expression Syntax. New installation in supercomputer. Need help.

Check   case.clmsum, case.clmval, case scf  for any problematic number
(NaNs, of zeros .....)

Check case.scfm  and case.outputm

Am 11.06.2024 um 11:44 schrieb Pranjal Nandi:
> Hi,
>
> Cat *error tells Error in Mixer
>
> Dayfile is as following.
>
> Calculating TiC in /home/fs71973/pranjal222/WIEN2k/TiC
>
> on l52.vsc.xcat with PID 3590388
>
> using WIEN2k_23.2 (Release 9/3/2022) in
> /gpfs/data/fs71973/pranjal222/src/wien2k
>
>      start       (Tue Jun 11 11:32:33 CEST 2024) with lapw0 (40/99 to
> go)
>
>      cycle 1     (Tue Jun 11 11:32:33 CEST 2024)         (40/99 to go)
>
>>   lapw0       (11:32:33) 2.191u 0.050s 0:00.61 367.2% 0+0k 0+0io
>>0pf+0w
>
>>   lapw1               (11:32:34) 7.745u 0.384s 0:02.10 386.6% 0+0k
>>0+0io 0pf+0w
>
>>   lapw2               (11:32:37) 2.107u 0.234s 0:00.66 353.0% 0+0k
>>0+0io 0pf+0w
>
>>   lcore       (11:32:38) 0.013u 0.022s 0:00.04 75.0%  0+0k 0+0io
>>0pf+0w
>
>>   mixer       (11:32:38)
>
> Intel MKL ERROR: Parameter 3 was incorrect on entry to DGEBAL.
>
> 0.173u 0.033s 0:00.08 250.0%    0+0k 0+0io 0pf+0w
>
> error: command   /gpfs/data/fs71973/pranjal222/src/wien2k/mixer
> mixer.def   failed
>
>>   stop error
>
> Regards,
>
> Pranjal
>
>
> *Subject:* Re: [Wien] Re if : Expression Syntax. New installation in
> supercomputer. Need help.
>
> 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
>
> ---



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