AIMD job running but OSZICAR/OUTCAR is not updating over time.

[Kalishankar]

Hi Community,
I am running an AIMD job for IrO2-water solvation box using VASP (6.4.2). I am performing the whole job in parts, like 2000 steps with 0.5 fs time-step each time. At the third step of continuing the job I have seen my job is in running status in HPC cluster though the OSZICAR or OUTCAR files are not updating over time. The job is not even terminating with any error.
Here the important portion from the JOB file for your reference and attaching the INCAR. OUTCAR, OSZICAR files.

JOB

#!/bin/bash
#SBATCH -N 2
#SBATCH -J LR_100_3
#SBATCH --ntasks-per-node=48

# Running Standard VASP binary
#------------------------------------------------------------
mpirun -np 96 /home/l.swastik/VASP/vasp.6.4.2/bin/vasp_std > test.out

Attachment:

IrO2-water-solvation.zip

Thank you in advance and feel free to reach out for further clarifications.

[pedro_melo]

Dear Kalishankar,

We also require the POSCAR, POTCAR, and KPOINTS file that you are using otherwise it is very hard to try and reproduce the issue you are experiencing.

From your OUTCAR, however, I can see that you are using a single k-point. In that case I would suggest to run the gamma-only version of VASP. I also see that you are running with ISPIN=2, but you do not provide a MAGMOM tag in the INCAR. This might create a very bad starting point for your calculation, and make the magnetic density hard to converge.

Also, could you something along the lines
#SBATCH -e LR_100_3.err
#SBATCH -o LR_100_3.out

in your job script, to force the machine to print all the error messages and standard output messages to the .err and .out files, respectively.

Kind regards,
Pedro

[Kalishankar]

Hi Pedro,
Thank you very much for your reply.
I have gone through your suggestions along with other related discussions over the forum and have realized that not using the MAGMOM tag can cause such an issue. I have revised my INCAR file with suggested tags and also using gamma-only vasp for further calculations.
I will reach out you if I encounter any further difficulties.
Thank you again.