linux下安装高斯—官方版本
(2014-05-06 20:08:25)
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linux发布版为 ubuntu 12.04, 高斯g09, 亲测可用。
GAUSSIAN 09
1. Obtain Gaussian 09
Gaussian 09 is a commercial software product and must be purchased
from Gaussian, Inc. Both source code and pre-compiled binary
versions of Gaussian 09 are available.
2. Setup gaussian group and
add authorized users to this group
$ su
# cd /etc
# cp -p group group.bak
# cp -p gshadow gshadow.bak
# grep 499 group
# groupadd -g 499 gaussian
# usermod -a -G gaussian webmo
# usermod -a -G gaussian smith
# usermod -a -G gaussian jones
3. Copy binary distribution
from CD-ROM
# mount /mnt/cdrom
# cd /usr/local
# cp -p /mnt/cdom/tar/*.TGZ .
# umount /mnt/cdrom
4. Extract files
# tar xzvf *.TGZ
# chown -R :gaussian g09
# exit
5. setup the
envirmental parameters for G09 in /etc/bashrc file
vi /etc/bashrc file
## Gaussian 09 setup
export g09root=/usr/local
export GAUSS_SCRDIR=/usr/local/g09/scratch
export GAUSS_EXEDIR=/usr/local/g09
export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/g09
export PATH=/usr/local/g09:$PATH
source $g09root/g09/bsd/g09.profile
6.
Setup the properties for some important
files:
chmod -R 710 ./g09
chmod -R 777 ./g09/scratch/
chmod -R 755 ./g09/bsd/g09.profile
$ source /etc/bashrc
7. Run a test job from the command line
$ cd ~
$ mkdir g09
$ cd g09
$ cp -p /usr/local/g09/tests/com/test001.com test001.com
$ cp -p /usr/local/g09/tests/ia64/test001.log
test001.log.ia64
$ g09 < test001.com > test001.log.linux
$ tail test001.log.ia64
$ tail test001.log.linux
GAUSSIAN 09