Installing WebMO on Amazon Web Services

Amazon Web Services (AWS) services allows one to create virtual machines in Amazon's computing cloud. One can choose the computer type (CPU's, RAM, disk) and OS (linux distros). While this is a commercial service, the cost can be surprisingly low (<$1/day), and even lower if the instance is run only when needed. There are many other advantages, such as zero initial capital cost and no hardware maintenance. We have found cloud computing to be an ideal solution for deploying WebMO and computational chemistry engines, especially for educational purposes.

Setup an AWS account

Create an AWS "root" Account:
Go to click "sign in to console". Next click "create a new AWS account". Provide the requested information. Part of the sign-up procedure involves receiving a phone call and entering a verification code using the phone keypad. You will also need to supply credit card details as part of this step, similar to any amazon service. It could take 24 hours for your AWS account to be activated.

Create and Set-up an IAM Account Alias:
Sign into your AWS root account. In the AWS console click the "services" dropdown menu. Under "Security, Identity, and Compliance" click "IAM". Under "IAM Resources" click "users". Click the Add User button. Enter a User name, select AWS Management Console access, choose Custom password, and enter the initial password, and optionally uncheck Require password reset. Initially select Attach existing policies directly and select AdministratorAccess to provide full access to this user (this can be changed later)
Do not add any Tags
Review the settings, and click the Create User button
Send an email to the new IAM user alerting them to the account creation


Set-up SSH Keys:
In the "Services" dropdown click "EC2". Then click "key pairs". Import your public key from /users/user/.ssh.

Create a Virtual Machine Instance

In the AWS console under the "services" dropdown, select "EC2". Then, select "launch instance".

Under Choose an Amazon Machine Image (AMI): Select your desired Operating System from the Quickstart AMI's. Amazon Linux 2 is based on Centos 7, and Ubuntu 18 is also well supported. Under Choose an Instance Type: Instance types t2.small or t2.medium are reasonable choices. Under Configure Instance Details: No changes are needed. Under Add Storage: Change size to 10 to 50 GiB. Under Add Tags: Provide a name for your instance. Under Configure Security Group: If you know your local IP address or range, enter it in the source field for SSH. Furthermore, add rules for HTTP and HTTPS.

Review and Launch:
You will be prompted to choose the ssh key you wish to use. Use the one associated with your computer.

You will be taken to the instances page. Click on the instance you made. A window will open at the bottom of the screen

Note the IPv4 Public Address (#.#.#.#) of the instance displayed near the bottom of the screen.

Verifiy SSH Access

On your local computer, open a terminal program and type the command

$ ssh ubuntu@#.#.#.#     (ubuntu instance)
$ ec2-user@#.#.#.#     (amazon linux instance)

where #.#.#.# is the IPv4 address of the instance. You should connect to your virtual machine.

Test some unix commands on your virtual machine:

$ ls
$ pwd
$ whoami


Install WebMO

  1. In your bash session, download and run the Server in the Cloud (sitc) script:
    $ curl -O
    $ tar xzf sitc.tar.gz
    $ ./sitc/install
  2. Follow prompts to:
    • update the operating system and add some components
    • configure the operating system
    • install webmo
      • obtain and/or specify webmo license number
      • create a webmo user
    • install mopac7
  3. Do not delete the SITC script from your virtual machine. It contains configuration information, and it can be used to install additional compute engines. For a full description of SITC, type:
    $ ./sitc/install --help

Set a WebMO Administrator Password

In the Developers Console, click the ###.###.###.### link under External IP (near bottom right). In the newly opened tab, navigate to
External IP>/webmo
Log in with the username "admin" and a blank password. Set an administrative password when prompted. Enter your registration information. You are brought to the WebMO administration menu. Since a user was already created and mopac was already installed, simply click Logout.

Access and use WebMO

If a browser tab to your virtual machine is not displayed, click the External IP link for your virtual machine in the Developers Console. Navigate to
      <displayed IP address>/webmo

Log in with the username and password you supplied to the installation script. Run a test job.

Shutdown Virtual Machine

When WebMO is not being actively used, you will want to shut it down to avoid incurring CPU usage charges. From the AWS console, select your virtual machine and click "actions" "instance state" "stop".

Note that you still incur disk storage charges ($2/month for 50GB) even if the virtual machine is not running.

Restarting Virtual Machine

From the AWS console, select your virtual machine and click "actions" "instance state" "start".

Deleting Virtual Machine

From the AWS console, select your virtual machine and click "actions" "instance state" "terminate".

Cost Examples

Assuming that one creates a 1 vCPU instance with a 50GB disk, the annual costs are
      CPU: $440/year * 70% * 1year = $308
      Disk: $2/month * 12 months = $24
      TOTAL: $332 for one year of continuous availability (<$1/day!)

If one runs the instance for just one month of the year (e.g., for a computational chemistry lab), then the cost would be
      CPU: $440/year * 1 year/12 = $37
      Disk: $2/month * 12 months = $24
      TOTAL: $61 for one month of use during the year ($2/day for one month!)

Very low-cost configurations can be built, e.g., a f1-micro with a 10 GB disk (runs mopac only):
      $49 + $5 = $54 for one year of continuous availability ($0.15 per day!)
      $6 + $5 = $11 for one month of use during the year (perfect for low cost computing!)

Alternatively, a research-level configuration could be built, e.g., a 4 vCPU with a 500GB disk for one summer:
      CPU: 4cpu * $440cpu/year * 70% * 1year/4 = $308
      Disk: $20/month * 3 months = $60
      TOTAL: $368 for three months of continuous availability (<$4/day)

Lowering Cost

CPU usage charges can be significantly lowered by stopping the virtual machine when it is not being used and then restarting the virtual machine when needed. See above.

Disk storage charges can be lowered by snapshotting the disk, deleting the disk, and then restoring the disk from the snapshot when needed.

Supported Computational Engines

PSI4 ORCA Mopac7 OpenMopac NWChem Gamess
Amazon Linux 1 X X X X X
Amazon Linux 2 X X X X X
Ubuntu X X X X X X

Advanced Tips

Administering WebMO:

To access the WebMO administration pages, log into WebMO as username "admin" with the administration password. You can now access the User Manager to add additional users, Job Manager to monitor jobs, Interface Manager to enable other engines (which need to be installed separately), etc.

Adding additional computational engines:

Run the commands:

$ cd ~
$ ./sitc/install --skip_webmo="true" --skip_update="true" --engines="foo" (where foo is the engine, or engines separated by commas, that you wish to install)

Some engines require a file to be downloaded beforehand. Run:

./sitc/install --help

for more information.

Upgrading WebMO to Pro or Enterprise:

Upgrading with SITC: Obtain a license for WebMO Pro/Enterprise. Login to your virtual machine and run:

$ ./sitc/install --upgrade-webmo

Provide your WebMO Pro/Enterprise license numnber and password when prompted. SITC will download the webmo distribution and perform the upgrade.

Upgrading manually: Obtain a license for WebMO Pro/Enterprise, and download the webmo distribution tar.gz file. Upload the webmo distribution into /home/webmo/download on the virtual machine. Install the upgrade as the webmo system user:

$ sudo su - webmo
$ cd /home/webmo/download
$ tar xzf WebMO.20.0.00Xe.tar.gz
$ cd WebMO.install
$ find /home/webmo -name
$ perl
Have you backed up your present WebMO installation [y/n]:y
Location: /home/webmo/public_html/cgi-bin/webmo/interfaces/
Continue with upgrade [y/n]:y
License number: ####-####-####
Do you wish to purge deleted jobs? [y/n]:y
$ exit

Adding Additional SSH Keys

Copy the key you wish to add. Then SSH into your instance. Open the file ~/.ssh/authorized_keys with your editor of choice. Finally paste the key into the file as a new line.