Gaussian (Gaussian) software installed under Linux

How to install Gauss (Gaussian) software

Compared to other computing software, the installation of Gauss software should be the simplest.

First download to the Gaussian package, then unzip, and finally configure the environment variables can be used.

Gauss is divided into 03 and 09 versions, each with a minor version number, such as; a01,b01,c01,d01,e01, and so on.

Linux under the version, the format of the general compression package is just a few, tar,gz,tgz,tar.bz2,tar.gz, according to the corresponding command to decompress it.

Tar decompression command, TAR-XF xxxx.targz decompression command, TAR-ZXF xxxx.gztgz decompression command, tar-xf XXXX.tgztar.bz2 extract command, TAR-JXVF xxxx.tar.b z2tar.gz decompression command, TAR-ZXVF XXXX.tar.gz

For example: g09_linux_x64_D01.tar.bz2, personal habits, modify the file name, the following operation installation

[Email protected] soft]$ MV g09_linux_x64_D01.tar.bz2 g09.tar.bz2

[Email protected] soft]$ TAR-JXF g09.tar.bz2

The completion of the decompression will be in the current directory more than a "g09" directory.

We can put this directory into the path we want to do archive processing, for example, in their own home directory to create a soft directory "soft" directory we can put all my software, so late to find more convenient.

Our software is placed in the following directory

[Email protected] soft]$ pwd

/home/dlqc/soft

Now we're dealing with environment variables

[[Email protected] soft]$ CD #我们使用cd命令回到 under "User's root directory", edit the environment variable file.

[[email protected] ~]$ vi. BASHRC #.bashrc is setting the environment variable for this user

[[email protected] ~]$ mkdir gstmp #创建一个高斯临时文件存储目录, there is a permissions problem, if you use this Gauss yourself, then do not have to go to the tube, the default creation is OK.

If your gauss is used by more than one person, then need to involve a permission problem, this late in the article.

After opening, add the following:

Note: "~" This symbol in Linux is the user's root directory, that is, and "/HOME/DLQC" equivalent.

Note: This symbol in Linux "$" is the value of the variable that can be followed by the corresponding word.

#Gaussian env

Export G09root=/home/dlqc/soft

export gauss_scrdir=~/gstmp #所以 ~/gstmp and/home/dlqc/gstmp equivalents, which can be written.

source $g 09root/g09/bsd/g09.profile #因为上面已经声明了一个g09root变量了, so we need to refer to this variable and add the corresponding directory to find out which file we need to execute, Allow the Gaussian environment variable to take effect.

"$g 09root" is equivalent to/home/dlqc/soft

So the complete wording of the third sentence means:

Source/home/dlqc/soft/g09/bsd/g09.profile

"$g 09root" means replacing the "/home/dlqc/soft" directory. There is no other function, that is, the default stipulation.

We installed Gauss, only with the above three sentences on it, the others are I do explain, you understand on the line.

Set the completion environment variable, you must let him take effect, use the command:

SOURCE ~/.BASHRC

You can do it without reporting an error.

Enter g09 directly at the terminal to see if it is the same as the following hint, and the Gaussian is all installed.

[Email protected] ~]$ g09

Entering Gaussian System, Link 0=g09

The following test Gauss is useful. Go to the following directory:

/home/dlqc/soft/g09/tests/com

Random copy of a. com file, this file can be opened, our Gaussian calculation parameters can be set in this file.

[Email protected] ~]# VI test300.com

%MEM=6GB #可以申请多少内存进行作业计算, here we are 6GB

%nprocshared=2 #可以申请多少核心进行作业计算, here we apply for 2 cores.

You can add these two parameters to the first second line of the file

The contents are as follows:

%mem=6gb

%nprocshared=2

#p CAs (6,6)/d95 MP2 Test IOP (5/42=5) guess=cards

Gaussian Test Job 300:

Water Localize strongly OCC (42=5)

R = Re Full CI = -76.1579 SCF mp2 = -75.1493 cas MP2 = 76.1529

0 1

O

H 1.975

H 1.975 2 110.5

(4e20.8)

-1

0.5809834509E+00 0.4612416518e+00-0.6437319952e-04 0.1724432549E-02

0.1282235396E-14 0.5417658499E-13 0.1639966912e-02-0.9146282229e-15

-0.6407549694e-13-0.4538843604e-03 0.6038992958e-04-0.1131035485e-03

When the edits are complete, we can start running the tests.

Input command: Normal should start calculation now.

[Email protected] ~]# g09 test300.com

The. Out output file appears below the directory, and we can view the job status.

Have questions can contact me, at the same time I also undertake server, Linux system, virtualization, high-performance computing maintenance.

Feel free to contact me. qq:58792423

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Gaussian (Gaussian) software installed under Linux