[Wien] Re if : Expression Syntax. New installation in supercomputer. Need help.
Laurence Marks
laurence.marks at gmail.com
Tue Jun 11 13:47:10 CEST 2024
Peter is far ahead of me on this, plus I am on travel at the moment so I
will leave it to him.
___
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"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, 21:00 Peter Blaha <peter.blaha at tuwien.ac.at> wrote:
> Seems the problem is in lapw2.
>
> You can see the NaN in clmval (interesting regular pattern of NaNs ?
> never seen before), but also in the scf files
>
> CHARGES OF NEW CHARGE DENSITY
> :NTO : INTERSTITIAL CHARGE = 2.378004
> :NPC : INTERSTITIAL CHARGE = 7.306670
> :NTO001: CHARGE SPHERE 1 = NaN
> :NTO002: CHARGE SPHERE 2 = NaN
>
> :NEC01: NUCLEAR AND ELECTRONIC CHARGE 28.00000 NaN
>
> and
> :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = NaN (RMT=
> 2.0000 )
> :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G
> :QTL001: 2.0618 5.9141 0.8627 0.0205 0.0000 0.0000 0.0000 0.5450 0.3177
> 0.0000 0.0000 0.0000
> Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low
> E-f-low
> :EPL001: 1.9955 -3.1733 5.7461 -1.4841 0.0660 -0.0546 0.0032
> -0.0845
> Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi
> E-f-hi
> :EPH001: 0.0663 0.4050 0.1680 0.5027 0.7967 0.5209 0.0173
> 0.5616
>
>
> Interestingly, :QTL looks ok.
> This means the Alm, Blm, .. are ok, but your radial wave functions
> (atpar ?) are not.
> ---------------
>
> I suggest you try another example in a new directory (maybe a case,
> which worked somewhere else.
>
>
> Am 11.06.2024 um 12:46 schrieb 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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> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.blaha at tuwien.ac.at WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at
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