How to run GAMESS
on the IBM SP and the SGI Origin

Introduction

The following sections demonstrate how to run GAMESS in both interactive and batch modes on the IBM SP and the SGI Origin.

Interactive running of GAMESS

load the GAMESS module
launch the executable
where input_file is the GAMESS input file. The rgms script has been written so that the user does not have to end the file name with the .inp file extension. The script will create a copy of the input file with the .inp file extension in the current working directory. The user can still add the extension, but it is not required if the user uses the script. The GAMESS program requires the .inp file extension. The script takes care of this if you forget.
Since the disk space in the home directory is limited, the rgms script creates a temporary directory in the local scratch directory that is used by GAMESS to store the temporary files. The user can override the default location by setting the environment variable GAMESS_SCR to a particular directory. This is accomplished by the following:
where scr_directory is the user specified scratch directory. If this command will be used often it can be added to the users .cshrc file.
The GAMESS output files, input_file.out and input_file.dat, will be placed in the same directory as the input_file at the completion of the run.
Please see the following webpages for details about the policies and time limits for interactive calculations: Edit: webpages are defunct; machines are gone.
Example:

Batch running of GAMESS

A user defined scratch directory GAMESS_SCR can be defined with the command

setenv GAMESS_SCR directory

where directory is the particular scratch directory where you would like GAMESS to put its temporary files. This command can be added to your .cshrc file.

IBM SP

load the gamess module
launch the executeable
where input_file is the GAMESS input file and the options for the qgms script are as follows: (default values in brackets)
```
-h             prints the options menu
-n [winter]    specifies the type of node (options: night, winter)
-p [1]         specifies the total number of processors
-r [yes]       specifies if the job should be run (options: no, yes)
-s [scracth1]  specifies the scratch space (options: scratch1, scratch2)
-t [5:00:00]   specifies the amount of wall clock time (format hh:mm:ss)
```
The qgms script creates the LoadLeveler file input_file.ll, creates a temporary directory for the GAMESS temporary files, and submits the job to the queue. If the -r flag has been set to "no" then the job will not be submitted; however the LoadLeveler script and the temporary directory will still be created. The temporary directory is removed when the calculation has finished. The LoadLeveler script can be submitted to the queue using the llsubmit command.
Note: When requesting the number of parallel processors you must request an even number of processors! This is because GAMESS uses one processor for computing and the another for data management. Therefore, when specifying the number of processors with the -p option make sure to specify the total number of processors that you want to use. For example, 2, 4, 6, 8, etc.
Examples:
1. Print out the options menu for qgms
```
qgms -h
```
Run the GAMESS job, exam01 using the following description: run on four winterhawk+ processors with a maximum wall clock time of 5 hours and place the temporary files in /scratch1.
The output file, exam01.out is created in the current working directory with the input file. The LoadLeveler script, h2o.ll is also placed in the same directory as the input file.
Run the GAMESS calculation, exam01, on the nighthawk nodes with maximum wall clock time of 12 hours and place the temporary files in /scratch2.
Create the LoadLeveler script, but do not submit the job to the queue.
The job can be run by typing
This command is echoed in the exam01.ll file.

SGI Origin

load the gamess module
launch the executeable
where input_file is the GAMESS input file and the options for the qgms script are as follows: (default values in brackets)
```
-h                 prints the options menu
-m [300mb]         specifies the amount of memory (format: ###mb)
-n [12k]           specifies the type of node (options: 10k, 12k)
-p [1]             specifies the total number of processors
-r [yes]           specifies if the job should be run (options: no, yes)
-s [scracth.o3.3]  specifies the scratch space (options: 31, 32, 33)
-t [5:00:00]       specifies the amount of wall clock time (format hh:mm:ss)
```
The qgms script creates the PBS file input_file.pbs, creates a temporary directory for the GAMESS temporary files, and submits the job to the queue. If the -r flag has been set to "no" then the job will not be submitted; however the PBS script and the temporary directory will still be created. The temporary directory is removed when the calculation has finished. The PBS script can be submitted to the queue using the qsub command.
Note: When requesting the number of parallel processors you must request an even number of processors! This is because GAMESS uses one processor for computing and the another for data management. Therefore, when specifying the number of processors with the -p option make sure to specify the total number of processors that you want to use. For example, 2, 4, 6, 8, etc.
Examples:
1. Print out the options menu for qgms
```
qgms -h
```
Run the GAMESS job, h2o using the follwoing description: run on four R12000 processors with a maximum wall clock time of 5 hours and place the temporary files in /scratch.o3.3.
The output file, h2o.out is created in the current working directory with the input file. The PBS script, h2o.pbs is also placed in the same directory as the input file.
Run the GAMESS calculation, h2o, on the R10000 nodes with maximum wall clock time of 12 hours and place the temporary files in /scratch.o3.2.
Create the PBS script, but do not submit the job to the queue.
The job can be run by typing
This command is echoed in the h2o.pbs file.

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