Server In The Cloud (SITC) Commands

Server In The Cloud (SITC) is a script that automates installation of WebMO and computational engines on cloud computers. Specific instructions for running SITC are available for

• Google Cloud Platform
• Amazon Web Services
• Microsoft Azure

SITC can also be used to install WebMO and computational engines on Windows computers through:

• Windows Subsystem for Linux

Default Initial Installation

By default, SITC installs WebMO Basic and the mopac7 computational engine. This combination allows installation on very small virtual machines and is useful for proof-of-concept, experimentation, or demonstration. The default installation is recommended the first time you install a SITC instance.

The default installation also automatically updates the operating system, installs perl and the apache webserver, and configures the system for WebMO.

After creating a virtual machine as described in the above links, the following commands perform a default installation:

SITC Options

SITC can accomplish many tasks including:

• Update the operating system
• Install WebMO
• Install computational engines
• Upgrade WebMO

To see the entire list of options, execute the follow:

Alternate Initial Installations

One can specify a variety of computational engines in a SITC installation, including:

• espresso
• gamess
• mopac7
• nwchem
• openmopac
• orca
• psi4
• tinker

Examples of popular engine combinations follow:

• Default install (WebMO + Mopac 7):
  
  $ ./sitc/install


• Specific engines (WebMO + Mopac 7 + Psi4):
  
  $ ./sitc/install --engines="mopac7,psi4"


• Free semi-empirical and ab initio engines (WebMO + Openmopac + Psi4):
  
  1. Get an Openmopac license number from the Openmopac site
  2. Run the following command:
     $ ./sitc/install --engines="openmopac,psi4"


• Many free engines (WebMO + many free engines):
  Note: only one version of mopac may be specified, either mopac7 or openmopac.
  1. Get an Openmopac license number from the Openmopac site
  2. Download the Orca tar file (orca_#_linux_x86-64_shared_openmpi#.tar.zst) to your local machine from the Orca site
  3. Download the Gamess tar file (64 bit, x86_64 compatible, Linux with gnu compilers) to your local machine from the Gamess site
  4. SCP the tar files from your local machine to your linux instance into the directory containing sitc by running the following commands where "orcatarfile" is the name of your orca tar file, "gamesstarfile" is the name of your gamess tar file, "username" is an account on your linux instance which you have access to, and "ip" is the public IP address of your instance:
     $ scp orcatarfile.tar.zstd username@ip:
     $ scp gamesstarfile.tar.gz username@ip:
  5. Run the following command:
     $ ./sitc/install --engines="psi4,orca,openmopac,nwchem,gamess"


• Q-Chem in the Cloud (WebMO + existing Q-Chem):
  
  1. Create an instance of Q-Chem's AWS image
  2. Activate the Q-Chem license for your AWS image
  3. Install WebMO using sitc as follows:
     $ ./sitc/install --skip-engines
  4. As WebMO admin, specify location of Q-Chem binary
  
  

Install Additional Engines Only

• Add specific engine (Psi4):
  
  $ ./sitc/install --skip-update --skip-webmo --engines="psi4"


• Replace Mopac7 with Openmopac (Openmopac)
  Note: WebMO suppoerts only one version of Mopac, either Mopac7 or Openmopac.
  1. Get an Openmopac license number from the Openmopac site
  2. Run the following command:
     $ ./sitc/install --skip-update --skip-webmo --skip-enable-engines --engines="openmopac"
  3. As WebMO admin, specify version of Mopac and location of Openmopac binary
  
  
• Install uploadable engines (Gamess, Orca):
  In order to install uploadable engines supported by SITC without installing WebMO do the following:
  1. Download the Orca tar file (orca_#_linux_x86-64_shared_openmpi#.tar.zst) to your local machine from the Orca site
  2. Download the Gamess tar file (64 bit, x86_64 compatible, Linux with gnu compilers) to your local machine from the Gamess site
  3. SCP the tar files from your local machine to your linux instance into the directory containing sitc by running the following commands where "orcatarfile" is the name of your orca tar file, "gamesstarfile" is the name of your gamess tar file, "username" is an account on your linux instance which you have access to, and "ip" is the public IP address of your instance:
     $ scp orcatarfile.tar.zstd username@ip:
     $ scp gamesstarfile.tar.gz username@ip:
  4. Run the following command:
     $ ./sitc/install --skip-update --skip-webmo --engines="orca,gamess"

Install WebMO Only (no engines)

• No engines (WebMO):
  In order to install WebMO without additional computational engines execute the following command:
  $ ./sitc/install --engines=""

Upgrade WebMO

• Upgrade WebMO version (19.X -> 20.X)
  
  1. Obtain existing WebMO license number from Version Manager as WebMO admin
  2. Run the following command:
     $ ./sitc/install --upgrade-webmo
  3. Provide existing WebMO license number and password when requested


• Upgrade WebMO features (Basic -> Pro/Enterprise)
  
  1. Purchase upgrade to WebMO Pro or Enterprise
  2. Run the following command:
     $ ./sitc/install --upgrade-webmo
  3. Provide new WebMO license number and password when requested