[Rocks-Discuss] HOW to install Gaussian 03

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chet...@aero.iitb.ac.in

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Aug 27, 2008, 2:22:40 AM8/27/08

to Rocks Cluster, Vadi Velan

I have downloaded guassian file from ftp site which was named as li-800n.tar
and even i have extracted it and i got a folder named g03 but when i
enter that folder i cant see any file named configure

is there any other way to install or we have to copy this folder
to /share/apps/g03 and start running the program
plz help me out soon

Rene Kanters

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Aug 27, 2008, 7:35:07 AM8/27/08

to Discussion of Rocks Clusters

You have to make sure that g03 folder has the proper privileges, in our
case we have:

[rkanters@koufax apps]$ ls -l /state/partition1/apps | grep g03
drwxr-x--- 5 root users 4096 Jun 25 11:19 g03

and have all people who need to use g03 be a member of the same group
(users in our case).

Also you need to source a login script in the g03/bsd directory depending
on which shell you use. We use csh/tcsh so we have:

if (! -e /state/partition1/$USER) mkdir /state/partition1/$USER
setenv GAUSS_SCRDIR /state/partition1/$USER
setenv g03root /share/apps
source $g03root/g03/bsd/g03.login

Notice that the g03 folder should be in /export/apps on the front end,
which is automounted on the front-end and compute nodes as /share/apps
(used for the g03root environment variable).
The GAUSS_SCRDIR is set so that automatically the temporary files will be
created on the compute node (and not the working directory from which g03
was executed, i.e., usually somewhere in the home directory path: back on
the head node). Since we want people to keep the plethora of files that
creates in their own area we put them in 'their' scratch space
(/state/partition1/$USER).