Installing Gaussian on your local computer: Difference between revisions
No edit summary |
No edit summary |
||
| Line 10: | Line 10: | ||
1. Copy the file from the repository into the /usr/local directory tree. | 1. Copy the file from the repository into the /usr/local directory tree. | ||
Example to copy from kimik: | |||
Example to copy from kimik: | |||
a) cd /usr/local | a) cd /usr/local | ||
b) scp pepito@kimik.iciq.es:/home/mante/g03.C02.tgz . | b) scp pepito@kimik.iciq.es:/home/mante/g03.C02.tgz . | ||
| Line 16: | Line 18: | ||
2. Copy the files from /usr/local/g03.C02/g03/interactive/* to your work directory. | 2. Copy the files from /usr/local/g03.C02/g03/interactive/* to your work directory. | ||
Example: | |||
cd /users/pepito/gaussian | cd /users/pepito/gaussian | ||
cp /usr/local/g03.C02/g03/interactive/* . | cp /usr/local/g03.C02/g03/interactive/* . | ||
| Line 23: | Line 26: | ||
4. Submit an interactive calculation. This should create the output file example1.out | 4. Submit an interactive calculation. This should create the output file example1.out | ||
Example: | |||
./g03example1.com | ./g03example1.com | ||
5. If this works, you are set. You can submit your calculations by doing | 5. If this works, you are set. You can submit your calculations by doing new nom.com, nom.in files | ||
6. If this does not work ... | 6. If this does not work ... | ||
a) if you get an error like: | a) if you get an error like: | ||
"Erroneous write during file extend. write 1728 instead of 4096 | "Erroneous write during file extend. write 1728 instead of 4096 | ||
| Line 37: | Line 41: | ||
echo 0 > /proc/sys/kernel/randomize_va_space | echo 0 > /proc/sys/kernel/randomize_va_space | ||
If this fixes the problem, put it in your /etc/rc.local file | If this fixes the problem, put it in your /etc/rc.local file | ||
b) good luck! | b) good luck! | ||
Revision as of 15:55, 13 February 2009
== This is to be done only into local computers in our research institute.
They are covered by our license.
DO NOT COPY THIS SOFTWARE ANYWHERE ELSE! ==
SETTING-UP GAUSSIAN03 in your local linux machine
1. Copy the file from the repository into the /usr/local directory tree.
Example to copy from kimik:
a) cd /usr/local b) scp pepito@kimik.iciq.es:/home/mante/g03.C02.tgz . c) tar -xzvf g03.C02.tgz
2. Copy the files from /usr/local/g03.C02/g03/interactive/* to your work directory.
Example:
cd /users/pepito/gaussian cp /usr/local/g03.C02/g03/interactive/* .
3. Fix the values for variables datafile, datadir, resultdir, TMPDIR in lines 2 to 5 of the g03example1.com file
4. Submit an interactive calculation. This should create the output file example1.out
Example:
./g03example1.com
5. If this works, you are set. You can submit your calculations by doing new nom.com, nom.in files
6. If this does not work ...
a) if you get an error like:
"Erroneous write during file extend. write 1728 instead of 4096 Probably out of disk space. Write error in NtrExt1"
and you are positive you have disk space, try (as root) the magic command:
echo 0 > /proc/sys/kernel/randomize_va_space
If this fixes the problem, put it in your /etc/rc.local file
b) good luck!
SETTING UP gaussview in your local linux machine
1. Copy the file from the repository into the /usr/local directory tree.
(same file as with gaussian03, no need to do it twice)
Examples:
a) scp xxxx@xxxx:/usr/local/g03.C02.tgz .
cd /usr/local
tar -xzvf g03.C02.tgz
b) cp -r /media/cdrom/g03.C02 /usr/local
2. Check the file /usr/local/g03.C02/gv3 and copy it to some directory in your
execution path. Example: vi /usr/local/g03.C02/gv3 cp /usr/local/g03.C02/gv3 /usr/local/bin
3. Try to execute gv3. If it misses some shared library, try to find them in internet and put them in /usr/local/g03.C02/gv3/lib
4. If it does not work, you may have insoluble problems with your graphic set-up. Bad luck.