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[资源] Gaussian 98 Installation Instructions for Linux

come from http://www.webmo.net/support/index.html

1. Obtain Gaussian 98
Gaussian 98 is a commercial software product and must be purchased from Gaussian, Inc.
2. Make sure that your version of Gaussian 98 is compatible with your operating system
Gaussian 98 Rev A10 and lower is compatible with Red Hat Linux 6.X, but not Red Hat Linux 7.X. Gaussian 98 Rev A11 and higher is compatible with both Red Hat Linux 6.X and 7.X. If you are attempting to install an older version of Gaussian on a newer version of Red Hat Linux, contact Gaussian, Inc. to obtain an updated version of Gaussian 98.
3. If software is provided on a tape, create a tar file from the tape
% su
# cd /download_dir
# tar xvof /dev/tape
# tar cvf g98.tar g98
# exit
4. Obtain and install the Portland Group Fortran 77 compiler (required)
See the separate instructions for this installation procedure.
5. Obtain and install optimized BLAS libraries
Obtain the optimized Linux BLAS libraries from the Intel/Sandia ASCI project. Submit the registration form, go to the download page specified in the email message you receive, and download the "Linux Single processor BLAS for Pentium II Xeon Version 1.2F made in March 2000" library (lsblaspii1.2f_03.00.a)
Obtain updated blas-f2c library from Gaussian, Inc. For Red Hat Linux 6.X download blas-f2c_rh6.a, or for Red Hat Linux 7.X download blas-f2c_rh7.a.
% su
# cd /usr/local/lib
# cp /{download_dir}/lsblaspii1.2f_03.00.a blas-opt.a
# cp /{download_dir}/blas-f2c_rhX.a blas-f2c.a
# chmod 755 blas-opt.a
# chmod 755 blas-f2c.a
6. Extract g98 files
# cd /usr/local
# tar xvof /download_dir/g98.tar
# chmod 755 g98
# chown -R root:root g98
7. Compile g98
# /bin/csh (if not already in csh or tcsh)
# unset autologout
# setenv g98root /usr/local
# source /usr/local/pgi/pgisetup
# cd $g98root/g98
# bsd/install >& install.log
# bsd/bldg98 >& bldg98.log (takes up to an hour)
8. Change file permissions
# cd /usr/local/g98
# chmod -R o+r *
# chmod o+x bsd/set-mflags
9. Optionally, isolate version of g98 with a symbolic link (only if you have multiple versions of Gaussian 98 on your system)
# cd /usr/local
# mv g98 g98A7 (or appropriate version)
# ln -s g98A7 g98
# exit
10. Setup a user to run g98 and do a test run
% cd ~
% mkdir g98
% cd g98
% vi g98setup
i (to enter insert mode)
setenv g98root /usr/local
setenv GAUSS_SCRDIR /tmp
source $g98root/g98/bsd/g98.login
:wq (to quit and save)
11. % /bin/csh (if not already in csh or tcsh)
% source g98setup
% cp -p /usr/local/g98/tests/com/test001.com test001.com
% cp -p /usr/local/g98/tests/alpha-osf1/test001.log test001.log.alpha
% g98 < test001.com > test001.log.linux
% tail test001.log.alpha
% tail test001.log.linux
12. Optionally, setup g98 system policies such as max disk space
% su
# cd /usr/local/g98
# vi Default.Route
i (to enter insert mode)
-#- MaxDisk=512MB
:wq (to quit and save)
13. # exit

[ Last edited by mingdong on 2009-6-13 at 21:54 ]

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