Matter Modeling Asked on August 19, 2021
I have an old TORQUE cluster (out of support) with 4 nodes running on Cent OS 6 and I am having trouble using the latest versions of Matter Modelling software. I recently came across Quantum Mobile Virtual Machine and installed it on the head-node. Now I can run calculations in the head node using the virtual machine, which is convenient because it comes with lots of software pre-installed and I don’t have to tamper with my OS.
Can I use the virtual machine to run calculations on other nodes using any scheduler?
Always happy to hear of new use cases for Quantum Mobile!
Disclaimer: I've maintained Quantum Mobile over the past 2-3 years
Can I use the virtual machine to run calculations on other nodes using any scheduler?
As others have mentioned in the comments, if you want to run any simulation code on the compute nodes, it will need to be installed there as well (either inside a VM or on the bare metal). If you install Quantum Mobile on the compute nodes as well, and you are able to ssh into the VMs on the compute nodes from the one on the head node, you may be able to configure a cluster using the SLURM scheduler that is bundled with Quantum Mobile.
I need to mention, though, that this is the first time I come across the use case of using Quantum Mobile to run both the head and compute nodes of a cluster. The Quantum Mobile Desktop Edition aims mainly at a course/tutorial context, where it provides a standardized environment with the graphical desktop that users are familiar with.
For production calculations, you may prefer to install the codes directly on your machine in order to avoid any overhead from virtualization. We recently added the Quantum Mobile Cloud Edition that is intended for launching directly on cloud services like AWS or GCP with no additional setup. We should eventually also release a standalone ISO (I will ping the current maintainers); you could then flash the ISO to your nodes directly, without the need of virtualization.
I would further like to mention that besides the pre-built images, you can also use the ansible playbook to provision any bare-metal or virtual server under your control (assuming the server runs Ubuntu 16.04 or 18.04). This is what we do in order to build the images, and it allows you to customize the setup, e.g. removing codes you don't need or adding new ones.
For further, in-depth discussions concerning Quantum Mobile, please consider posting to the AiiDA mailing list.
Correct answer by leopold.talirz on August 19, 2021
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