Gaussian09

Version	System A	System B	System C
Revision E.01 (default)	+	+	+

Version	System A	System B	System C
Revision 5.0.9(default)	―	+	+

Key: AU = Available for academic users only, ― = Not available for use.

You must register for use of Gaussian via the User Portal.

Modules software package dynamically adjusts the environment settings for using applications, by using the module command. It also makes changing the environment settings easy when switching between different versions of applications.
For details, see Modules.

Version	Module File
Revision E.01	gaussian09/e01

You can see the list of module files available by using the module avail command.

Gaussian is an electronic structure modeling program. It allows users to investigate and estimate characteristics of molecules and reactions in various conditions from the basic formula of quantum mechanics. Gaussian can be used for investigating characteristics which are impossible or difficult to make observations by the experimentation.

Gaussian09 is reinforced by functional expansion of the ONIOM method and the solvation model, addition of new functions, and many other new features. It is also consolidated in its parallel computation capability. For more details, see the information at Official Gaussian Website.

Single point energy calculation
- Energy calculation of molecular systems, Molecular Orbital Method Calculation, and prediction of multiple moments and atomic charges
Structure optimization
- Potential energy, optimization and convergence criteria, minimization, and transition structure search
Calculation of vibration frequency
- Calculation of vibration frequency, interpretation of normal vibration, and characterization of stationary point
ONIOM functions
- Modeling process on a high accuracy layer
- Customization and efficient ONIOM calculation of molecular mechanics
- ONIOM calculation of electric and electromagnetic properties

Chemistry
Chemical engineering
Biochemistry
Physics, etc.

Set up the environment by using the module command.(The module file you want is loaded.)

$ module load gaussian09

Format
```
tssrun g09  input_file
```
Example
```
$ tssrun g09  water.com
```

For details of tssrun , see Interactive Processing.

An Example of jobscript is shown below.

System A

#!/bin/bash
#QSUB -q gr19999a
#QSUB -ug gr19999
#QSUB -A p=1:t=4:c=4:m=90G

aprun -n $QSUB_PROCS -d $QSUB_THREADS -N $QSUB_PPN g09  test0000.com

System B

#!/bin/bash
#QSUB -q gr19999b
#QSUB -ug gr19999
#QSUB -A p=1:t=4:c=4:m=120G

g09  test0000.com

The subg09 command is used for submitting batch jobs specifying a queue name, an input file, and other parameters.
The number of CPU cores of SMP parallelization (in one node) is set to the value of “%NProcShared” if this parameter is included in the input file. Memory capacity is set to the applicable value of a number of CPU cores specified by “%NProcShared” (1355M in system A per core. Those in System B and C are in estimation). You can specify the value of memory capacity that exceeds the CPU cores using the -A option of the qsub command. When using the -A option, please also set the CPU cores of SMP parallelization, based on the value of “%NProcShared” in the following format: -A p=1:t=4:c=4:m=24G.

subg09 queue_name input_file  [-scrdir dir] [qsub_command_option ...]

$ subg09  eb water.com

$ subg09  gr19999b water.com -A p=1:t=4:c=4:m=30G

Only on system B.

(On E01)
Include the %NProcLinda at the beginning of the input file, to specify the number of nodes.
Also, use the %NProcShared to specify the number of processors, when executing a shared memory parallel programming together.

e.g.) use 2 nodes, 16 parallelization per node (total 32 cores parallel)

%NprocShared=16
%NProcLinda=2

When executing Gaussian with Linda, use the subg09 command to submit a job.

subg09 queue_name input_file  [-scrdir dir] [qsub_command_option ...]

$ subg09  gr19999b water.com -A p=2:t=16:c=16

$ xrun gview

GaussView is a GUI application, so you need to log in to the supercomputer system using the Exceed onDemand. For how to install and how to use, see Logging In With Exceed onDemand.

GaussView sometimes works normally by using -soft option on startup.

$ xrun gview -soft

No documents

Official Gaussian Website (Gaussian, Inc)

We periodically offer programming seminars, and distribute the handouts.