AMBER Archive (2009)

Subject: Re: [AMBER] RED-vIII: Scratch directory for Gaussian [NOT FOUND]

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Tue Feb 10 2009 - 09:05:56 CST

Patrick,

This is not related to your problem as Stephane already answered to
your problem.

Please, look at the bug fixes available at the R.E.D. home page as new
features/corrections were added for the tutorial, Ante_R.E.D.-III.1 &
RED-vIII.1. In particular, if one wishes to use the last version of
GAMESS-US (January 2009). Those corrections were just added...

regards, Francois

> Hi mailing list,
>
> I am generating RESP charges using AnteRED to create G03 input files
> and RED-vIII to finally process the G03 output. The RED-vIII.1.pl stops
> execution:
>
> ---------------------------
> * Welcome to R.E.D. III.1 *
> RESP ESP charge Derive
> http://q4md-forcefieldtools.org/RED/
>
> CHARGE TYPE = RESP-A1
> ---------------------------
> To be used in agreement with the R.E.D.-III tools license.
> ---------------------------
> Date: Tue Feb 10 14:10:22 GMT 2009
> Machine: xxxxx.xxxxx.xxxxx.xx.xxx
> ---------------------------
> Number of cpu(s) used in the QM jobs(s): 1
> ---------------------------
>
> * Operating system *
> Linux xxxx.xxxxxx.xxxxxxx.xx.xxx 2.6.9-42.0.10.ELsmp #1 SMP Fri Feb 16
> 17:13:42 EST 2007 x86_64 x86_64 x86_64 GNU/Linux
>
> ===========================================================================
> ======================= Single molecule ===========================
> The molecule TITLE is "o,o-dichlorophenyl-2-aminopyridyl-ether"
> The TOTAL CHARGE value of the molecule is "0"
> The SPIN MULTIPLICITY value of the molecule is "1"
> ===========================================================================
>
> * Selected optimization output *
> GAUSSIAN
> Optimization OUTPUT looks nice !
>
> * 1 conformation(s) selected *
>
> WARNING:
> A 2nd column of atom names is detected
> This 2nd column will be used in the PDB (& Tripos) file(s)
>
> WARNING:
> No three atom based re-orientation found in the P2N file
> Re-orientation will be done according to the GAUSSIAN Algorithm!
>
> * Selected QM Software *
> GAUSSIAN
>
> * Software checking *
> g03 [ OK ]
> resp [ OK ]
>
>
> The Scratch directory for Gaussian is not defined!
> Define the $GAUSS_SCRDIR variable in your SHELL.
>
> ERROR: Problem with the QM Scratch directory.
>
> Does anyone know how to set the QM scratch directory? I am using a
> 'generic university cluster installation' of Gaussian03 and I don't
> have access to any of the G03 login files. However, looking at the
> actual output files would suggest that my scratch directory points
> towards tmp.
>
> Any suggestions?
> Thanks, Patrick

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