[Wien] question about submitting job to the queue

[Gavin Abo]

Your job script below seems to missing scripting to create a .machines 
file on the fly.  So parallel calculations won't work if a .machines 
file is not created according the FAQ [1] and WIEN2k 18.2 usersguide [2].

However, without a .machines file, the '-p' should be ignored by runsp, 
so it will probably run just fine as serial calculation with that job 
script below.  Though, you have to check the case.dayfile and standard 
output/error file(s) to see if it ran well or not.

The default standard output/error file name is of the format 
slurm-%A_%a.out or slurm-%j.out unless you specify your own filename 
using the --output and --error options [3].

[1] http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html
[2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
[3] https://slurm.schedmd.com/sbatch.html#lbAE


On 10/17/2018 9:19 AM, shaymlal dayananda wrote:
>
>
>
> Dear developers and users
>
> I have a problem regarding the job script used to send the calculation 
> to the queuing system. I know that the formal job script for SRUM 
> system is similar to the one provided in the link here. 
> http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html
>
> However the job runs with a simple script as below.  Can someone tell 
> me if there is anything wrong with the results from the second script?
>
> /#!/bin/bash
> #SBATCH --nodes=1
> #SBATCH --ntasks-per-node=8
> #SBATCH --mem=1000
> #SBATCH --time=00-04:00           # time (DD-HH:MM)
>
> module use /home/$USER/modulefiles
> module load wien2k/18.2
>
> runsp_lapw -p -i 40  -ec 0.0001/
>
>
>
>
> Thank you for your attention
>
> Daya
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