SLURM Script for Submitting Jobs?

[Abdullah Maruf]

Hi,

I was wondering if the developer can make a SLURM Script for submitting the jobs in the cluster. I tried to use python_remote script for Quantum Espresso, but it doesn't seem to work in our cluster - as it only takes .slurm input files for job submissions. Please help! Thanks!

[Abdullah Maruf]

The output says, "/cm/local/apps/slurm/var/spool/job2589723/slurm_script: line 18: USPEX: command not found" when tried to run the following script: 

#!/bin/sh
#SBATCH --output=job-%j.out        
#SBATCH --job-name=WS15610p        
#SBATCH --ntasks-per-node=40      
#SBATCH --nodes=1                  
#SBATCH --time=7:00:00            
#SBATCH --partition=compute        

module load python  
module load uspex

#This part below I don’t know what to put here. i.e. the commands I need to run.

date >> log
USPEX -r >> log
sleep 600
if [ ! -f USPEX_IS_DONE ]; then sbatch job; fi

[Dmitry Volkov]

Good day,

From the error message, I suspect that USPEX is not in the visibility of your working directory or not properly installed.

First, you need to ensure that USPEX can be run locally without any scheduling system. For this purpose, I might recommend using EX13 which does not require a lot of computational resources. For these purposes, run the following commands:

mkdir EX13
cd EX13
USPEX -c 13
USPEX -r

This sequence does not include any SLURM type commands and thus most probably will be run on your cluster head node.

Regarding your job script.
Existing submit scripts are specially developed for SLURM scheduling system. In case your scheduling system accepts only files with .slurm extension, I may suggest trying the following steps. Once you ensure that USPEX works properly without scheduling, you have to adapt job submitting scripts for your system (i.e. requirement of .slurm extension for job scripts). So you should change the variable RUN_FILENAME in submitJob_local.py, for instance, RUN_FILENAME= "myrun.slurm". Also, I recommend using the structure of job script from this discussion. 

Good luck and best wishes!