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Gaussian is a program that provides electronic structure modeling. To use Gaussian 03, you will need:

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Xming is not available from the Webstore; instead, it can be downloaded from one of two sites:

There are two versions available. The public domain xming-mesa, version 6.9.0.31 (last updated April 15th, 2012) was used herein.

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JOE is freeware. It is an ASCII text screen editor for UNIX and it makes full use of the power and versatility of UNIX. JOE has the feel of most IBM PC text editors: The key-sequences are reminiscent of WordStar and Turbo-C. JOE has all of the features a UNIX user should expect: full use of termcap/terminfo, excellent screen update optimizations, and all of the UNIX-integration features of VI.

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The Hessling Editor (THE) is a text editor that uses both command line commands and key bindings to operate. It is intended to be similar to the VM/CMS System Product Editor, XEDIT, and to Mansfield Software KEDIT. THE was originally written to be used by people already familiar with the above editors. For this reason, there is limited information on using THE. Greater emphasis is placed on reference materials, such as command syntax and configuration.

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Important note: If your program or software is not parallel or distributive, specifying more than one node and/or more than one processor does absolutely nothing other than waste resources that could be used by some other client. 

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ANSYS must ALWAYS be run using torque. You can run ANSYS in an interactive mode via a GUI that is called the launcher, or in a non-interactive (batch) mode. In both cases you start ANSYS using the qsub command.

Running ANSYS interactively (using the launcher)

You desktop PC will act as the X-server for the ANSYS launcher. Exceed is the ACCC-supported X-server package. However, you are not required to use Exceed; there are other Window-based X-server packages that will work just as nicely.

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GaussView is a graphical user interface (GUI) that helps you prepare input for submission to Gaussian and permits you to graphically examine the output. GaussView allows you to rapidly sketch in large molecules and then rotate, translate, and zoom in on the molecules using mouse operations. It makes it easy to set up many types of Gaussian calculations, and lets you examine the results of Gaussian calculations.

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X11 forwarding allows users who have an account on a Unix server to open a connection to the X11 interface remotely from another computer. The communication between the systems is encrypted. In order to log in to Argo, you must use an SSH client, such as PuTTY, or the ssh command. 

X11 forwarding with the ssh command

To use X11 forwarding when using the ssh command, include the -X operand. For example:

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LIMDEP is an econometrics package designed principally to estimate models with limited and qualitative dependent variables. It provides a wide variety of procedures for this purpose, and can report basic descriptive statistics, run standard linear models, and estimate nonlinear models and systems of equations. It also provides tools for writing and optimizing user-defined functions. Written by William Greene, author of Econometric Analysis, it is also the first package to incorporate recent developments in econometrics as standard routines.

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Queues are locations for jobs, are composed of compute nodes, and have rules regarding who may use them and for how long. Jobs are submitted to queues (via the qsub command) and the system decides which node or nodes assigned to the queue runs the job. Queues are aptly named; some jobs queue execute immediately (running) while others wait to execute (queued) until the requested resource(s) in the queue become available. 

There are five queues: three only for jobs submitted by students and two only for the jobs submitted by staff/faculty.

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The ScaLAPACK (Scalable LAPACK) is a linear algebra library for parallel computers. Routines are available to solve the linear system A*x=b, or to find the matrix eigensystem, for a variety of matrix types.

Example command

pgf77 source_file.f -Mscalapack

The -Mscalapack optiuon causes the following libraries, all of which are installed in /usr/common/pgi/linux86/5.2/lib, to be linked in to your executable:

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Though you can't log in directly to a compute node, you can monitor processes via the rsh command.

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The two most likely causes of a job not running are requesting too many resources and requesting resources that are not available.

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All software is on the master node. Users may install software in their home space.

Editors

There are five editors available:

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Argo should not be used to send or receive email. Please do not install your own copy of a mail user agent (such as pine or elm). Doing so will result in loss of your account. Please choose from existing Email and Calendaring options instead.

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Maximum number of nodes a student may use in the student_short queue: 

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Queues have two values regarding how long a job may run: a default and a maximum. The default is used when a user does not specify how long to run the job, called walltime (more about this in a moment). The maximum is exactly that: regardless of how much time a user requests, a job is permitted to run no longer than the maximum. The maximums (per queue) are shown in the output of the qstat -q command (the walltime column):

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A job may not run and will queue (wait) if the requested resources are unavailable or if the request exceeds a defined limit for the user or for the queue. The qstat command tells you if the job is running, where it is running, and for how long. It will also tell you if the job is not running. 

Sample output #1:

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There are two environments, each with its own define variables, available to you: your shell environment variables, and torque environmental variables.

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