Dear support team,
I am trying to do TDDFT calculations for a system of 264 atoms and I am facing following error:
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min. memory requirement per mpi rank 579.8 MB, per node 27828.9 MB
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Could not allocate body of response function on mpi rank 0 of size: |
| 0 MB. Reducing NOMEGAPAR or using more computing nodes might solve |
| this problem. |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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However, I am giving enough memory in my jobscript:
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#!/bin/bash
#SBATCH -N 3
#SBATCH --ntasks-per-node=48
#SBATCH --job-name=k
#SBATCH --error=error.%J.err
#SBATCH --output=output.%J.out
#SBATCH --time=00-01:00:00
#SBATCH --partition=debug
#SBATCH --mem=672GB
source /home/VASP/vasp_var.sh
mpirun -np $SLURM_NTASKS /home/vasp.6.3.2/bin/vasp_std
Following is the INCAR:
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ISTART = 1; ICHARG = 0; LWAVE=T; LCHARG=F
LREAL=A; ENCUT = 600; GGA= PS
ISMEAR = 0; SIGMA = 0.01
EDIFF = 1E-8; ISIF=2; NSW = 0; IBRION = -1
ALGO=TDHF; NBANDS = 1776; ANTIRES=0
IBSE=0; NBANDSO = 20 ; NBANDSV = 20; LORBITALREAL=T
LFXC =T; LHARTREE =T; LADDER=F; NOMEGAPAR=1
Could anyone please help with this?
Thanks,
Shweta
