Slurm example file request

[sthakris]

I am new to slurm. Can you please provide the detailed example file for the Slurm batch process? I got a little bit confused with the example provided in the overview. Thanks in advance.

[cmartia]

Hi, Thanks for trying KinBot. Because KinBot is a high-throughput code, the calculations needed to characterize the PES are not run directly by KinBot. Instead, they are submitted to a queue managed by a scheduler (eg. slurm). In order to deal with the specifics of each computing machine, the slurm parameters together with the name/path of the slurm template file must be specified in KinBot's input file. An example of slurm/PBS template file and the specific values with their description is provided in the wiki. A typical slurm batch file header produced by KinBot after filling the template with the parameters specified in the input is provided below. Please note that this parameters are specific to our computational setup. You'll need to discuss with your cluster's sysadmin to know the specifics of your case (especially the -q and -p options).

#! /bin/bash -f
#SBATCH -N 1
#SBATCH -c 8  # {ppn}
#SBATCH -q medium  # {queue_name}
#SBATCH -o perm/431391510850120000002_well.stdout  # {errdir}/{name}.stdout
#SBATCH -e perm/431391510850120000002_well.err  # {errdir}/{name}.err
#SBATCH -p day-long-cpu 
#SBATCH --mem=10gb

[sthakris]

Thank you very much!