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Date: Thu, 07 Oct 2004 13:25:22 -0700
From: Edoardo Apra <edoardo.apra@pnl.gov>
Subject: Re: error in ga_orthog
In-reply-to: <4163CCB6.90603@unifi.it>
To: Alessandro Bencini <alessandro.bencini@unifi.it>
Cc: nwchem-users@emsl.pnl.gov
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Alessandro
could you provide the input file for this problem?
Ciao, Edo

Alessandro Bencini wrote:

> Hi all,
> I've got the following error while running a dft calculation:
> .
> .
>
>
>    Fragment Molecular Orbital Initial Guess
>    ----------------------------------------
>
>  title    LMn(I) spin up
>  basis    ao basis
>  scftype  dft
>  nbf         399
>  nsets         2
>  nmo         399
>  nclosed       0
>  nopen       130
>  nvirtual    269
>
>  title    Mn(I)L spin up
>  basis    ao basis
>  scftype  dft
>  nbf         399
>  nsets         2
>  nmo         399
>  nclosed       0
>  nopen       130
>  nvirtual    269
>
>
>    Fragment Molecular Orbital Initial Guess
>    ----------------------------------------
>
>  title    LMn(I) spin up
>  basis    ao basis
>  scftype  dft
>  nbf         399
>  nsets         2
>  nmo         399
>  nclosed       0
>  nopen       124
>  nvirtual    275
>
>  title    Mn(I)L spin up
>  basis    ao basis
>  scftype  dft
>  nbf         399
>  nsets         2
>  nmo         399
>  nclosed       0
>  nopen       124
>  nvirtual    275
>
>  ga_orthog: hard zero      799
>  ------------------------------------------------------------------------
>  ga_orthog: hard zero      799
>  ------------------------------------------------------------------------
>  ------------------------------------------------------------------------
>   current input line :
>  ga_orthog: hard zero      799
>  ga_orthog: hard zero      799
>    189: task dft
>  ------------------------------------------------------------------------
> 2:2:ga_orthog: hard zero:: 799
> Last System Error Message from Task 2:: Numerical result out of range
> FLUSH--FAILED:: Bad address
> 1:1:ga_orthog: hard zero:: 799
> 1:1:ga_orthog: hard zero:: 799
> 3:3:ga_orthog: hard zero:: 799
> Last System Error Message from Task 3:: Numerical result out of range
> Last System Error Message from Task 1:: Invalid argument
>   1: ARMCI aborting 799 (0x31f).
>   1: ARMCI aborting 799 (0x31f).
> system error message: Invalid argument
> .
> .
> Has someone some suggestion?
>
>
> Alessandro
>
> --
> ___________________________________________________
> Alessandro Bencini
> Dipartimento di Chimica
> Polo Scientifico dell'Università di Firenze
> via della Lastruccia, 3 50019 Sesto Fiorentino (FI)
> tel: 00390554573271
> fax: 00390554573272
>
>
>
>
>

-- 
Edoardo Apra` - PNNL - P.O. Box 999, MS K8-91 - Richland, WA 99352
Tel +1-509-376-1280 Fax +1-509-376-0420