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.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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Received on Wed Feb 11 2009 - 01:19:05 PST
