79689404

Date: 2025-07-03 19:53:25
Score: 8.5
Natty: 5.5
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I'd like to ask you something:

I have this script:

#!/bin/bash

#SBATCH -N76

#SBATCH --ntasks-per-node=4

#SBATCH --cpus-per-task=8

#SBATCH --time=24:00:00

#SBATCH --gres=gpu:4

#SBATCH --account=IscrC_GROMODEX

#SBATCH --partition=boost_usr_prod

#SBATCH --output=remd.out

#SBATCH --error=remd.err

#SBATCH --mail-type=ALL

#SBATCH --mail-user=***

#SBATCH --job-name=REMD

#load gromacs module

module load profile/chem-phys

module load spack

module load gromacs/2021.7--openmpi--4.1.4--gcc--11.3.0-cuda-11.8

export OMP_NUM_THREADS=8

mpirun -np 4 gmx_mpi mdrun -s remd -multidir remd* -replex 500 -nb gpu -ntomp 8 -pin on -reseed -1 -maxh 24

This is for a REMD simulation using GROMACS software (molecular dynamics).

I receive this error whan I run "sbatch nome_file.sh"

-> sbatch: error: Batch job submission failed: Node count specification invalid

Can you help me?

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  • RegEx Blacklisted phrase (1): I receive this error
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Posted by: FedeAlle