QMView Computation Menu

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Currently two programs may be run from within QMView: GAMESS and PLTORB. Selecting GAMESS brings up the GAMESS options panel

Not all GAMESS options are included here, but this interface is meant to serve as the beginning of an input file. Users are referred to the GAMESS site to obtain a GAMESS manual. We will not go into details here on a choice of GAMESS options. Options continue to be added, with a small amount of intelligence behind it (e.g., selecting the RUN TYPE "optimize" brings up a panel of optimization options). The main point of this panel is to produce a minimal GAMESS file with coordinates when the "WRITE GAMESS FILE" button is selected. After the GAMESS file has been written, selecting "ADDITIONAL DATA" will open a new window allowing the user to edit the file.

When a file is ready to be submitted, the "SUBMIT GAMESS JOB" button may be selected, bringing up the following panel:

The jobs submission information required for a GAMESS run is:

HOSTNAME The hostname of the remote machine on which GAMESS will run (including the domain if QMView and GAMESS are running in different domains). NOTE: It can be the same machine on which QMView is running.

LOGINNAME The login name on the remote machine,

DIRECTORY The full directory path to the directory in which the GAMESS job will be run on the remote machine and to which all output and scratch files will be written.

FILENAME The name of the input file (which is put in automatically if "WRITE GAMESS FILE" has been chosen from the GAMESS panel.

GAMESSPATH The full path to the GAMESS executable on the remote machine.

RUN TYPE Currently, there are two types of runs for For "SIMPLE FILE TRANSFER", the input file and the GAMESS command shell are copied to the remote machine and the GAMESS job is run. When it is finished, the output files are copied back to the local machine. If a GAMESS option such as HESSIAN is chosen, the PUNCH file is scanned and a QMView vibrational file is created. Similarly a new MOLPLT file is created. If this distributed method is selected, a special GAMESS executable is not required.

Other methods have only been implemented as demos: This include direct socket communication between GAMESS and QMView and a system where there is an intermediate server taking data from GAMESS and sending it to QMView.

The "QUEUE" menu allows to choose between running the job immediately, or submitting the job to an NQS queue. NQS options may be entered in the "QUEUE OPTIONS" field.

A list of current jobs appears when the "CHECK GAMESS JOBS" is selected from the main GAMESS panel as shown below.

Jobs are identified by the process ID on the remote machine, the system name and the type of interaction method.