AMBER Archive (2009)

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

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

Patrick,

To work, RED-vIII.1.pl 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

Stefane

------------------------------
Stéphane Abel, PhD
CEA Saclay DSV/IBITEC-S/SB2SM
91191 Saclay, FRANCE
website: http://www.st-abel.com
------------------------------

-------- Message d'origine--------
De: amber-bounces_at_ambermd.org de la part de Patrick Schopf
Date: mar. 10/02/2009 15:15
À: 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 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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