The WebMO administrative tools are broken up into the following managers:
In addition, several other managers may be available, depending on the packages that you have
The user manager is where WebMO users are added, edited, disabled and deleted. To access the user manager,
simply click the "User Manager" link on the WebMO administration home page. The user manager will display
a list of WebMO users currently available. To add a new WebMO user, click the "New User" button.
- User Manager - Add, edit, disable, and delete users
- Group Manager - Add, edit, disable, and delete groups
- Job Manager - View, download, kill, and delete user jobs
- System Manager - Configure system options and WebMO preferences
- Version Manager - Check for a more recent version of WebMO
- Remote Server Manager - Add, rename and delete additional computational servers
- Batch Queue Manager - Configure WebMO for use with the PBS, NQS or SGE queuing systems
- Fragment Manager - Add fragments for use in the WebMO editor
- Interface Manager - Configure WebMO support for various computational engines
- Computational Engine(s) Manager - Configure options specific to each installed computational engine
WebMO users can be disabled (unable to login, but not deleted) by clicking the "Disable" button next to the
appropriate user. A WebMO user can be edited by clicking the "Edit" button next to the corresponding user.
In the edit user page, user passwords, e-mail addresses, e-mail notification, and time limits can be set.
The time limit specifies the total amount of CPU time that a user is to be allotted. Each time a job is run,
the appropriate amount of time is deducted from the total. When this supply is exhausted, the user will no
longer be able to run any jobs. More time must then be added by the WebMO administrator. In contrast, the
job time limit specifies the maximum amount of time that any particular job is allowed to run. Any jobs exceeding
this limit will be killed by the WebMO daemon. Entering a value of "N/A" for these limits makes them inactive, giving
a user unlimited time.
Large groups of users (e.g. class lists) can be added at once using the 'Import Users' feature. User lists may either by
uploaded in as comma or tab delimited file, or pasted in as text from a spreadsheet program. Each column of data requires
an identify header,
After selecting a local file, or pasting in the user list, click 'Import' to import the users. A list of imported users,
as well as those that failed to import, will be given. Reasons for failure generally include an invalid username or password.
The Group Manager is a similar to the user manager, except that it allows for the manipulation of groups of users,
rather than individual users. WebMO users are all assigned to a group, and can optionally be administered collectively
rather than individually. This can be a convenient way to put uniform restrictions on a large number of users.
- Username (required)
- Group (required)
- Password (required)
- TimeLimit (in seconds; group settings if not present or unlimited if set to -1)
- JobTimeLimit (in seconds; group settings if not present or unlimited if set to -1)
WebMO Pro allows for the creation of additional groups of users, such that multiple groups of users can be
easily administered with differing restrictions. To create a new group, click the 'New Group' button on the
Group Manager page.
Each newly created group is associated with a group administer, of the name 'admin-groupname'. This
user, like 'admin', cannot run jobs, and can perform a subset of the abilities of the 'admin' user.
This includes adding group members, editing the permissions of the group members (modulated by the permissions
given to the group admin user), assign default group permissions, and viewing/managing the jobs of the group
The Job Manager displays the job of every WebMO user, (in the case of the user 'admin'),
or the jobs of all members of your group (in the case of a group administrator). These jobs can be viewed, deleted, or killed. See the Job
Manager entry in the Program Help for detailed information.
The system manager allows the control of the WebMO daemon and
the configuration of system and WebMO settings.
To start or stop the WebMO daemon, simply click the appropriate button next to the daemon status. Note that
stoping the WebMO daemon will abort any running jobs. The WebMO daemon automatically unloads when the queue
is empty, so starting the daemon with no jobs queued will have no effect. The daemon will restart automatically
when a job is added to the queue.
The WebMO job queue can be disabled by clicking the 'Disable' button next to the queue status. Disabling the queue
will prevent the daemon from executing any additional jobs from the queue. Jobs that are already
executing will finish, but any additional jobs that are queued or submitted will not be executed until the queue is
re-enabled. This is useful if maintenance on the server is required.
preferences can be altered by making the appropriate changes, and hitting the submit button to commit the
changes. The system scratch directory (ex: /tmp, /scratch), where WebMO will store the scratch files
created by the computational engines, may be specified here. This should be a location with a large amount of free
The version manager automatically checks to make sure that you are running the most recent version of WebMO.
Check the version manager regularly for updates.
The fragment manager allows the addition of fragments for use in the WebMO editor.
The source of the fragment must be an existing WebMO job.
To add a new fragment,
Fragment information is stored in the file <cgiBase>/interfaces/fragments.txt.
- Select a job from which to import the fragment geometry
- Give the fragment a category (e.g. rings, functional groups, ...) for organizational purposes
- Give the fragment a name
- Click "Submit"
The server manager is used to add, rename, and delete additional computational servers. Installing a
computational server is generally very simple, but it does require that a few pre-requisites be met
for each server.
Detailed instructions for installing computational servers can be found in a separate document.
If WebMO is set to use an external queuing system (see System Manager), this system can be configured under the
Batch Queue Manager. Here the paths to the relevant queuing system binaries (qsub,qdel,...) can be configued,
and the names of the existing batch queues can be added or deleted from WebMO.
Detailed requirements for using WebMO with external queuing system can
be found in a separate document.
The interface manager is used to enable or disable WebMO support for various computational chemistry engines.
First choose the server to edit and click the "Change" button. To enable or disable a particular interface, click the associated button. Only enabled interfaces can be
configured in the Computational Engine Manager and subsequently used for WebMO calculations.
Several additional Managers may be found in the WebMO administration area, depending on which computational
engines you have installed. For example, if you have installed Gaussian, you will see the Gaussian Manager
listed. Click on Gaussian Manager will allow you to configure WebMO options specific to Gaussian.
First choose the server to edit and click the "Change" button. Set the version, paths and other information
as appropriate; sometimes clicking a "Suggest" button will
help fill in some entries. Click the "Submit" button to commit your changes.
Note that the CPU % option is common to all engine managers. This option allows the administrator to set
limits on the approximate CPU % that a user can request when submitting a job. If a user requests 100% of the
CPU time, the daemon will not allow any more jobs to run until the first job completes. In contrast, the daemon
will allow two 50 CPU % jobs to run simultanously, etc, so that the total amount of CPU % requested does not