Linux System Gaussian Installation and Error TroubleShooting

July 27, 2011 - PRLog -- Installation method in 32-bit or 64-bit Red Hat Enterprise Linux operating systems tested for the Gaussian version of Gaussian 03 C02 for PC-Linux-IA32 and g03e01-em64t and so on.

One would g03d02.tar.gz extract to / home / userid /, we obtain / home/userid/g03 folder (where userid for the current user name). Extracted command: tar zxvf g03_c02_lin.taz

Two in the Linux system to install Gaussian03
1 in / home/userid/g03 / established under the scratch folder as your temporary files directory.

2 Open bashrc file. Methods:
Open a terminal, enter the command vi / home / userid / .bashrc

3 In. Bashrc file add the following statement at the end and save:
# For Gaussian.03.C02
G03ROOT = / home/userid/g03
GAUSS_EXEDIR = $ G03ROOT
GAUSS_SCRDIR = / tmp/userid/g03
LD_LIBRARY_PATH = $ G03ROOT /: $ LD_LIBRARY_PATH
PATH = $ G03ROOT /: $ PATH
export G03ROOT GAUSS_EXEDIR GAUSS_SCRDIR LD_LIBRARY_PATH PATH

Description: G03ROOT defined as g03 decompressed root directory, which is g03, l502.exe so a lot of the directory where the executable program;
GAUSS_EXEDIR for the gaussian path to the executable program, usually G03ROOT the same;
GAUSS_SCRDIR for storing temporary files directory, where the hard disk space should be relatively large, generally need to scratch in the root directory of the tmp or create their own subdirectory, it can also be set to / home/userid/g03/scratch;
LD_LIBRARY_PATH defined gaussian functions needed for the operation of some of the library location, generally with G03ROOT;
PATH is also gaussian executable path, but different functions and GAUSS_EXEDIR variables. It is a system variable that defines the future, no matter where you run gaussian03, just type "g03" on it, eliminating the need to enter the absolute path of trouble.
Usually installed when the user only needs to modify G03ROOT and GAUSS_SCRDIR path.
If the shell is csh, edit the. Cshrc file, the variable definition is similar, but use setenv instead of export, form: setenv variable name assignment

Note: If you do not know how to edit the vi, you can enter after press "i", then paste the above statement to the end, finished press the ESC key to finish editing the return to command state. In this state, enter ": x" or ": wq" and press Enter to save and exit. Bashrc file editing.

4 automatically returned to the terminal command line mode, enter "bash", if you do not set an error general it means success.

Third, the method of running Gaussian03
Open terminal, cd to the directory storing the input file, input "g03 test.gjf &" to run after the carriage return, pay attention to input the background operator "&."
After installing run the Gaussian gaussian error and possible solutions

1 appears "cannot execute binary file" error prompt
Gauss likely installed linux system with the current version does not meet the number of bits, such as Gaussian packed in 64-bit 32-bit systems will be out this error. There may be errors or operating system installation files are missing some libraries.

View the current redhat Linux version is 32-bit or 64-bit command: use getconf LONG_BIT, rather than getconf WORD_BIT. 32-bit model, generally ILP32, that int, long, pointer are 32 bits long; 64-bit model, generally LP64, that long, pointer is 64 bits, and may still be 32-bit int, it could be 64. You can also use the command "uname-a" or "uname-m", if the result there, said the current i386 or i686 32-bit Linux systems, if the result is that there is x86_64 64-bit.

2. "Probably out of disk space" error
Specifically:
Erroneous write during file extend. Write 448 instead of 4096
Probably out of disk space.
Write error in NtrExt1: No such file or director
There may be some corresponding GAUSS_SCRDIR temporary folder permission problems with chmod 777-R foldername command can solve the permissions problem. In addition, if it is Red Hat's case, as root, enter the following statement or in the / etc / rc.local file adding at the end:
echo 0> / proc / sys / kernel / randomize_va_space

3.no such file or directory
Installed when running the g03 a "bash: ./userid/g03/g03/bsd/g03.profile: no such file or directriy" or "g03: commands is not found" error messages, there may not be set correctly Gaussian path. According to re-set on the last re-source about bash or csh file.
In addition, if not in / tmp / file to create the file, as long as the / tmp / under a new read and write permissions to delete a directory named userid can solve the problem. userid refers to the currently logged on the computer's user name.

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