User`s guide

6. WebMO Administration
Interface Manager
I. Computational Engine Managers
Computational Engines are configured with the corresponding {Computational Engine} Manger.
Since WebMO Pro supports multiple computational servers, if the desired server is not displayed
at the top of the page, it must first be selected selecting the remote server and clicking the Change
button.
The {Computational Engine} Manger varies with each computational chemistry program. In
general, one specifies the version of the program, the location of the executable, and other
directory locations.
If present, the Suggest button may be used to fill in some entries. Specify the program directory,
click the Suggest button, and as much information as possible will be automatically filled in.
The minimum, maximum, and default CPU percentage can be specified. CPU% specifies what
fraction of the available CPU on the server that this engine may consume. Specifying 100%
claims exclusive use of the computational server, whereas specifying 50% would permit another
50% job to run simultaneously on the same server. CPU intensive programs are typically set to
run at 100% for a single CPU server, or at 50% for a dual CPU server. Less demanding programs
may be set at lower percentages so that several instances may run simultaneously on the same
CPU. For example, setting Gaussian to 70% and Mopac to 30% would allow 1 instance of
Gaussian; 1 instance of Gaussian and 1 instance of Mopac; or 1, 2, or 3 instances of Mopac to run
simultaneously. Users are able to change the CPU% between the minimum and maximum CPU
percentage specified on this page.
Once the computational program is configured, click the Submit button for the settings to take
effect. A green confirmation message, or a red error message, will be displayed.
67