This page provides instructions on how to set up a “Linux server environment with Gaussian 16.C02 available” on the standard compute nodes of mdxII. By following these steps to launch a virtual machine, you will be able to use Gaussian 16 and start your calculations immediately.
*No license fee is required to use Gaussian 16. It is available to all mdxII users.
Gaussian 16 is also made available to users outside the University of Osaka under Commercial Site License and Annual Maintenance Program, held by the D3 Center at the University of Osaka.
Please begin by referring to the Quick Start Guide, and complete the following steps:
1. Registering a Key Pair
2. Creating a Security Group
For step 3 and beyond (creating a virtual machine), please follow the instructions below.
3. Creating a Virtual Machine with Gaussian Pre-installed
(1) Click on the [Project] menu > [Compute] panel > [Instances] tab.
(2) Click the [Launch Instance] button.
(3) Enter the following information and click the [Next] button.
・Instance name: *Optional*
(4) From the available list, select the OS image for the virtual machine.
For this setup, click the [↑] button for “mdxII-RockyLinux-9.6-Gaussian16-C02”, which is a Rocky Linux image with Gaussian 16 pre-installed.
Also, make sure to enter at least 45 GB for the volume size (GB). In this example, we specify 50 GB to allow for some extra space.
After entering the values, click the [Next] button.
(5) Click the [↑] button to select a flavor (resource configuration) to assign to your virtual machine, then click [Next].
If you plan to use the Lustre mount, please choose a flavor with vc8m16g or higher.
*Note: Flavors marked with a yellow triangle icon cannot be selected as they exceed the project quota.*
(6) Click the [↑] button for the network to connect to the virtual machine, then click the [Security Groups] tab.
This quick start assumes the use of the “lustre-network” configuration.
For production environments, please follow the “mdxII Usage Guide (PDF manual)” to select a network configuration suited to your specific needs.
(7) Select the security group to apply to the virtual machine.
By default, “default” is applied, but its use is not recommended.
Click the [↓] button next to “default” to detach it, and click the [↑] button next to the security group you created to attach it.
After selecting the security group(s), click the [Next] button.
*Multiple security groups can be selected.*
(8) Select the key pair (SSH public key) to register with the virtual machine.
If only one key pair has been registered, it will be selected by default.
If multiple key pairs exist, use the [↑] and [↓] buttons to choose the one to register.
Once selected, click the [Create Instance] button.
(9) Confirm that the virtual machine you created appears in the instance list, and that its Status is “Running”.
*Note: It may take some time for the Status to change to “Running”.*
4. Assigning a Floating IP
(1) Click on the [Project] menu > [Network] panel > [Floating IP] tab.
(2) Click the [Allocate Floating IP] button.
(3) From the [Pool] dropdown menu, select “public-network” and click the [Allocate IP] button.
(4) The allocated IP address will appear in the Floating IP list.
(5) Click the [Associate] button.
(6) In the port dropdown menu, select the virtual machine to associate with the Floating IP, and click the [Associate] button.
(7) Confirm that the name of the associated virtual machine and the Floating IP address appear under “Mapped Fixed IP Address”.
5. Accessing the Virtual Machine
To connect, use the private key of the key pair specified when creating the virtual machine.
The basic SSH command is as follows:
$ ssh -i <private SSH key> -l <initial username> <Floating IP of the virtual machine>
Example:
$ ssh -i test_keypair.pem -l mdxuser 192.50.2.114
* If the virtual machine was created using the OS image from this guide, the default username will be “mdxuser”.
* If you are unable to connect via SSH, please make sure the necessary traffic is allowed in the selected security group.
* Upon first connection, if prompted with “Are you sure you want to continue connecting?”, verify the host and enter “yes” to proceed.
6. Using Gaussian 16
/home/mdxuser/g16.The path to the execution command `g16` has already been set, so you can immediately start your calculations.
The basic usage steps are as follows:
# Copy the input file test0397.com to your home directory.
cp ~/g16/g16/tests/com/test0397.com ~/
# Run the test0397 job using Gaussian 16.
g16 < ~/test0397.com
* There are two types of networks to which a virtual machine can be connected: the "Lustre network" and the "private network".
This quick start guide uses only the "Lustre network" for simplicity.
For production use, please refer to the “mdxII Usage Guide (PDF manual)” to select the appropriate network configuration for your use case.