Hello,
I am running a spin-polarized geometry optimization with VASP 6.3.2 on our HPC cluster, but the calculation repeatedly terminates with an OOM (Out of Memory) error after several ionic steps.
System
VASP version: 6.3.2
Number of atoms: 57
Spin-polarized calculation (ISPIN = 2)
DFT+U
Cluster hardware:
1 node
2 × Intel Xeon E5-2680 v3
128 GB RAM per node
Job script
#!/bin/bash
#SBATCH --job-name=R
#SBATCH --partition=cpu
#SBATCH --nodes=1
#SBATCH --ntasks=24
#SBATCH --cpus-per-task=1
#SBATCH --time=200:00:00
mpirun -np 24 vasp_std
INCAR
ISTART = 1
ISPIN = 2
LREAL = .FALSE.
ENCUT = 400
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 0
SIGMA = 0.05
NELM = 90
NELMIN = 6
EDIFF = 1E-4
NSW = 500
IBRION = 2
ISIF = 2
EDIFFG = -2E-3
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 2 -1 -1 -1 -1
LDAUU = 5.9 0 0 0 0
LDAUJ = 0 0 0 0 0
MAGMOM = 18*3.0 22*0.6 10*0.6 6*3.0 1*0.0
KPOINTS
Monkhorst-Pack
3 3 1
Output near the crash
12 F= -.34971991E+03 E0= -.34971527E+03 dE =-.173245E+00
...
DAV: 7 -0.349822961716E+03
Primary job terminated normally, but 1 process returned
a non-zero exit code.
mpirun noticed that process rank 12 exited on signal 9 (Killed).
slurmstepd: error: Detected 1 oom_kill event in StepId=201923.batch.
Some of the step tasks have been OOM Killed.
The calculation is progressing normally until one MPI process is killed because of insufficient memory.
I would appreciate any advice on the likely cause. In particular, I would like to know whether this is mainly related to:
the number of MPI ranks (24),
memory distribution among MPI processes,
any INCAR settings (e.g., LREAL = .FALSE. or ADDGRID = .TRUE.),
or another issue.
Thank you very much for your help.
