15

This depends on what you want to do: If you have any kind of distributed computing (this might be 5 PCs in a lab with a central node), you will not be able to avoid using a scheduler to distribute jobs. Running jobs locally, people have written "first come first served" schedulers in for example bash. However I would suggest that this is not the best ...


14

SLURM I'll provide you with a general script to run QE on your HPC. This is with the assumption that the HPC facility is using SLURM as your workload manager and also with the assumption that you have the essential modules installed like openmpi (for parallel execution of the QE code) and intel compiler (in the example given below): #!/bin/bash #SBATCH --...


12

LoadLeveler I would recommend to save the following shell script file with a name like submission.sh: #! /bin/ksh # @ job_name = Calculation_for_Parmeet # @ job_type=MPICH # @ error = job.err.$(jobid) # @ node = 2 # @ tasks_per_node = 20 # @ wall_clock_limit = 23:58:00 # @ notification = complete # @ notify_user = nike@hpqc.org # @ queue module load qe/6....


10

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 (...


9

I fully endorse @DetlevCM's advocacy for using "proper" job schedulers, but for comparison, there are some tools geared toward intensive DFT runs that might be more approachable for your application: Materials Project's FireWorks is a "code for defining, managing, and executing workflows". It looks like it sits on top of schedulers like SLURM, but may be ...


7

SGE Disclaimer: I haven't ever used SGE before, so there may be some inaccuracies that other users can correct. However, it seems similar to other systems and the instructions from your university page seem sufficient. The example input is very similar to those already given: #!/bin/bash #$ -S /bin/bash #specifies shell #$ -cwd #where to find ...


6

One of my colleagues uses a very hacky solution to this. I don't recommend using it, but I can imagine it being useful in certain narrow applications, so I'll post it here anyways. Let's call this person Alex. Alex is a PI and admin for a cluster used by a small research group. The cluster has a normal queuing system, but unlike most clusters, it is not ...


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