interface VASP using queue system

Alloy Theoretic Automated Toolkit (ATAT)
1

Hi Axel,
I am new to ATAT toolkit. I would like to interface VASP with ATAT. I followed the steps in the manual to interface VASP with ATAT and run the calculation on queue system. I am able to create structures but the toolkit does not run the VASP calculations. I am wondering if I have missed anything on the configuration part. Here are the steps that I took for configuration.

  1. In ezvasp.rc I gave correct path to pseudopotentials and path to the vasp executable. I am not sure about the vasp executable path. Should I call the executable or just give the path where it is?
    What is the correct path to give is it a or b?
    a. set VASPCMD="/home/mashton/bin/vasp"
    b. set VASPCMD="/home/mashton/bin"
    *vasp is the VASP executable

  2. I added the following to my SLURM submit file:
    maps -d &
    pollmach runstruct_vasp mpiexec /home/mashton/bin/vasp

2

It should be:

set VASPCMD="/home/mashton/bin/vasp"

and

maps -d &
pollmach runstruct_vasp mpiexec

But you need to send the log file of the run for me to see what the problem is.

3

With set VASPCMD="/home/msg/raviky/wscript/vasp" in .ezvasp.rc and

#!/bin/bash
maps -d &
pollmach runstruct_vasp (with or without mpirun)

in test.sh, say,

then $./test.sh

runs vasp as required for maps but on a single node (single machine mode).

But this is not permitted by system admin. Jobs must be submitted to the que using sbatch.

If I sbatch test.sh, nothing happen. It disappears in 10 seconds.

Have posted another request for support.
Thanks,