[Wien] question about submitting job to the queue

[shaymlal dayananda]

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

[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

Post by shaymlal dayananda
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