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shuo2008

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[交流] 【分享】centos下gaussian 03 安装

本人刚在centos5.4下装了gaussian 03 愿将自己经验及教训与大家分享！
下面是自己收集的资料！还有想要gaussian03 linux版本的可以与本人联系！
linux下安装g03 和gaussview（摘自变相怪杰-----人生百态blog）
关于“CentOS Gau...”的内容gaussian ?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>Linux?span>?span>?span>?span>?span>?span>03?span>?span>l1?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>Gaussian?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>?span>本站搜索更多关于“CentOS Gaussian 03 ”的内容
my pc installed windows and ubuntu both,but most of my time isdevoted to windows because gaussian and gaussview is very difficultto install under ubuntu.
most of the new linux are too new and don't content thenecessary old libraries,so it's a bit difficult to install gaussian& gaussview
Ubuntu 8.04 ,debian 4.04 ,centos 5.2 can't run them directly
but,it's true I want to do my work under linux and to devote mylife to linux. so I sepnt almost two whole days to fix theproblem,at last I made it.
my account is bigant , the home directory is /home/bigant
I want to install Gaussian in /home/bigant/g03
and install GaussView in /home/bigant/gv
first my gaussian is a tar.gz file,
---------------------------------------------------
$ tar zxvf g03.tar.gz #uncompress the file
-------------------------------------------------
edit my acount's .bashrc file
-------------------------------------------------
$ cd ~
$ cat >> ~/.bashrc<<"EOF"
#I use gaussian 03 linux version,so I need configures asbelow
export GAUSS_EXEDIR=/home/bigant/g03
export g03root=/home/bigant
export LD_LIRBARY_PATH=$LD_LIBRARY_PATH:/home/bigant/g03
export PATH=/home/bigant/g03:$PATH
export GAUSS_SCRDIR=/tmp
EOF
$source .bashrc
--------------------------------------------------------
then run g03
----------------------------------------
$ cd g03
$ ./g03
-----------------------------------------
if it report errors like: error while loading shared libraries:util.so: cannot open shared object file: No such file ordirectory
someone say create a file /etc/ld.so.conf.d/gaussian.conf
add the directory that contents the util.so,and that is/home/bigant/g03/
then
$/sbin/ldconfig -v
but it did'nt work,so I copy the util.so to /usr/lib/
and if the report errors like this again,I copied the *.so to/usr/lib again
it true works
(under ubuntu ,it's a bit difficult to get the *.so file from therpm file,I did this by
$ sudo apt-get install alien
$ alien *.rpm change the *.rpm to *.deb
$ dpkg-deb -x *.deb ./
this uncompressed the rpm files in the same directory)
i use root to copy the file, bigant can not run g03,so root doso
------------------
# chmod a+rx /usr/util.so
-------------------------------------------------
if g03 report g03 can not locate *.exe,
use this
------------------------
# chomod a+rx /home/bigant/g03/*.exe
---------------------------------
and if g03 report errors
Erroneous write during file extend. write 448 instead of 4096
Probably out of disk space.
Write error in NtrExt1: No such file or directory
I use this to modify the kernel
# echo 0>/proc/sys/kernel/randomize_va_space
if you don't want to do it everytime after you restart youpc
you can add this command to /etc/rc.local
----------------------------------------------------------------------------------------------------------------------------
Install gaussview
modify the init_gv.bash
---------------------------------------------
*************************
export GV_DIR='/home/bigant/gv/'
*************************
------------------------------------------------
then
------------------------------
$ cat ~/gv/init_gv.bash >>~/.bashrc
$ source .bashrc
------------------------------
if you encount the errors like:error while loading sharedlibraries..........
you can copy the *.so* file to /usr/lib
if you can't find the specific *.so you can search it in http://rpm.pbone.net/ download the rpmand umcompress it (it's better not install it)
copy the specific *.so to /usr/lib
after that , you can run gv with $ gv & or $gview &

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引用回帖:

Originally posted by shuo2008 at 2010-03-18 00:37:24:
本人刚在centos5.4下装了gaussian 03 愿将自己经验及教训与大家分享！
下面是自己收集的资料！还有想要gaussian03 linux版本的可以与本人联系！
linux下安装g03 和gaussview（摘自变相怪杰-----人生百态blog） ...

楼主能不能给我传一下GAUSSIAN 03 LINUX 版本啊，谢谢了，我装的也是centos5.4