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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?

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    $\begingroup$ +1. So you can run your Matter Modeling software successfully on the head node using the quantum mobile virtual machine (QMVM) installed on the head node, and I'm guessing you want to run it on the other nodes? First, can you install it on the other nodes? If for example the other nodes can't compile the program, I don't think they'll easily be able to run the program! Once things are installed on the other nodes, can you not just submit a job through the scheduler? It's also possible to run "interactive" jobs on TORQUE and probably every scheduler, but it might not even be needed. $\endgroup$ – Nike Dattani Jul 19 at 4:54
  • $\begingroup$ Basically I installed VMWare on the head node and imported Quantum Mobile virtual machine on it. I ran the machine using VMWare and I can do calculations. I was wondering if I can run calculations on all nodes also $\endgroup$ – Thomas Jul 19 at 5:16
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    $\begingroup$ Is VMWare installed on the compute nodes? I can try to return to this tomorrow (right now almost 1:30am here so it's bed time!). Maybe someone else can help you in the meantime. $\endgroup$ – Nike Dattani Jul 19 at 5:17
  • $\begingroup$ No. I haven't installed VMWare on the compute nodes $\endgroup$ – Thomas Jul 19 at 5:21
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    $\begingroup$ Ok. I will do that and update the status $\endgroup$ – Thomas Jul 19 at 17:12
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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.

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    $\begingroup$ Out of curiosity: can the desktop edition be configured for headless operation? Or for that is it better to try the Cloud Edition, even for own workstations? $\endgroup$ – Greg Aug 13 at 1:42
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    $\begingroup$ @Greg If you go with the pre-built images, then only the Cloud Edition is headless -- and yes, once the ISO is available for the Cloud Edition you will be able to flash it to workstations as well. If you are talking about the ansible recipes, they are almost identical for the two editions -- and yes, I would use the ones of the Cloud Edition for provisioning headless servers (bare metal or virtual does not matter). $\endgroup$ – leopold.talirz Aug 13 at 8:58
  • $\begingroup$ P.S. When naming the Cloud Edition, we were considering the more traditional name "Server Edition" as well. If we realize that the term "Cloud" causes confusion, we may change it in the future. $\endgroup$ – leopold.talirz Aug 13 at 9:05

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