Ubuntu下安装Gaussian 09问题

liuxiaogang0206

本帖尾部分割线后，是我们总结的一个关于在Ubuntu 14 下安装Gaussian 09 的方法。
今天收到一位朋友的几个问题。对软件的安装，我实在是半桶水。也不完全理解这几个问题。贴出来， 想请教高手看一看。

“I have the ISO files for Gaussian 09E that include the AVX version, the SSE4 version, and the source code.

1. How can I determine which version is better to install on my system -- the AVX version or the SSE4 version?

2. If I have the g09 directory in my home directory, is it necessary to use the chgrp -R and/or chown -R command(s)?

3. If I have the g09 directory in my home directory, is it necessary to cd to g09 and then issue the command ./bsd/install?

FYI, my system has an Intel i7-5960X CPU @ 3.0 GHz (overclocked to 4.4 GHz), 8 cores (16 threads), 32 GB RAM, 2 x 2 TB SSD, and an Nvidia GTX 980 GPU with 4 GB vRAM.

I have CUDA 8.0 installed.”

新年快乐，这里先谢过！

***********************我就是漂亮的分割线************************
*********************Ubuntu 下安装 Gaussian 09 ********************
I have tried out this approach using the following software and hardware.
Software: Ubuntu 14.04, Gaussian 09 E
Hardware: Dell Precision Tower 7810

This approach is summarized from two slightly different posts (in Chinese):
ubuntu下成功安装gaussian09，分享经验 - 人人小站
http://earnfs.sinaapp.com/html/1...


In earlier versions of Ubuntu, the installation procedures of Gaussian 09 seems quite complicated, involving code compilation. In the newer version of Ubuntu and Gaussian 09, the compilation is not necessary. The user simply needs to copy files and make some small changes.

1.

Start a terminal and unzip the installation file.
In the example below, the installation file is placed on Desktop.
Upon unzipping, a folder called g09 will be created in the home directory.

tar -xvf Desktop/XXX.tgz

2.

Create a new folder named scratch inside the g09 folder.

3.

Go to the home directory and press Ctrl + H to show hidden files.
Find .bashrc and edit this document, by appending the following commands in the end. Note “yourusername” should be replaced by your real user name accordingly.

g09root=/home/yourusername
GAUSS_SCRDIR=/home/ yourusername/g09/scratch
export g09root GAUSS_SCRDIR
. $g09root/g09/bsd/g09.profile

4.

In the terminal, input the following command to
ensure that the above changes are correct (i.e., no error is retured).
source /home/user/.bashrc

5. (some user suggested that this step was not necessary)

In the terminal, key in the following command, followed by entering your root user’s password.
su –
After that, key in the following command in order to avoid segmentation errors.
echo 0 > /proc/sys/kernel/randomize_va_space

6.

Test the software by running a quick job. For example,
if you have one job named “test0000.com” in your home directory, please launch a new terminal and run the following command!
g09 test0000.com &
Yes, the computer should now be running!

Tips: if you have tried different approaches and messed out the account, please create a new user account and follow the above procedures.
Good luck and I hope it works.

sobereva

1 看CPU是否支持AVX，支持的就用AVX版
2 不需要
3 不需要。执行一下g09.profile就足够了

liuxiaogang0206

多谢 Sobereva。 1月18日北京见！

粽子的尾巴

在linux下安装高斯09呢？求指教

sobereva

粽子的尾巴 发表于 2017-5-12 15:46
在linux下安装高斯09呢？求指教