[Wien] Re if : Expression Syntax. New installation in supercomputer. Need help.
Pranjal Nandi
pnandi at ub.edu
Wed Jun 12 00:35:13 CEST 2024
Dear Peter,
You are right, there is no NaNs in case.vsp
Could you please explain what do you mean by compile lapw2 without optimization -O0 and with -C switch ?
Lastly, is there a way to check if the installation/compilation has been correctly done? Does something like testing exist?
Regards,
Pranjal
-----Original Message-----
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of Peter Blaha
Sent: Tuesday, June 11, 2024 2:18 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Re if : Expression Syntax. New installation in supercomputer. Need help.
I've no idea.
Maybe check case.vsp, if it has NaNs, but I doubt.
Another idea is to compile lapw2 without optimization -O0 and with -C switch.
Also set OMP_NUM_THREADS to 1 to exclude any omp problems.
Am 11.06.2024 um 14:01 schrieb Pranjal Nandi:
> Dear Peter,
>
> I tried as you suggested.
>
> But I am getting the same problem. NaN in clmval.
>
> What should I do? If it helps, I am installing it in the VSC5 (Vienna Supercomputer). I mailed the tar file to the vsc support and they compiled it using ifort in my account.
>
>
> Regards,
> Pranjal
>
> -----Original Message-----
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of
> Peter Blaha
> Sent: Tuesday, June 11, 2024 1:31 PM
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] Re if : Expression Syntax. New installation in supercomputer. Need help.
>
> 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/EaQ
>> ibL3Dxi1Dl48Yhdrp3tcBFACeG4FLZV5o8zZK-kMhAw?e=TrqziQ
>>
>> clmval
>>
>> https://ubarcelona-my.sharepoint.com/:u:/g/personal/pnandi_ub_edu/EUq
>> IjDxthkRGpYY9a2q0ry4BFwsDmYvrGw_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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>>
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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
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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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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.
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