AMBER Archive (2009)

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

From: ABEL Stephane 175950 (
Date: Tue Feb 10 2009 - 08:39:17 CST


To work, need a $GAUSS_SCRDIR directory set in user path. For example in my case i have in my bash (.bash_profile):

export GAUSS_SCRDIR=/work/cont003/abel01/GAUSS_SCRDIR

I hope it helps


StÚphane Abel, PhD
91191 Saclay, FRANCE

-------- Message d'origine--------
De: de la part de Patrick Schopf
Date: mar. 10/02/2009 15:15
└: AMBER Mailing List
Objet : [AMBER] RED-vIII: Scratch directory for Gaussian [NOT FOUND]
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 stops

                     * Welcome to R.E.D. III.1 *
                         RESP ESP charge Derive

                         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
                  Number of cpu(s) used in the QM jobs(s): 1

                        * Operating system *
Linux 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 *
                    Optimization OUTPUT looks nice !

                     * 1 conformation(s) selected *

                  A 2nd column of atom names is detected
        This 2nd column will be used in the PDB (& Tripos) file(s)

         No three atom based re-orientation found in the P2N file
     Re-orientation will be done according to the GAUSSIAN Algorithm!

                        * Selected QM Software *

                         * Software checking *
[ OK ]
[ 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?



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