11

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 --...


10

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....


6

Rosetta@home Research area: Protein structure prediction and disease related research (Alzheimer, HIV, COVID-19, etc.), but also a testing framework for new methods in structural bioinformatics Initiated by: University of Washington Present leader: Baker laboratory (University of Washington) Active: October 2005 to Present Supported OS: Windows, Mac, Linux, ...


3

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 ...


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