MPIRUN SLURM SCRIPT

From: Zeki Zeybek (zeki.zeybek_at_bilgiedu.net)
Date: Tue May 09 2017 - 05:08:22 CDT

Hi!

I am trying to come up with a slurm script file for my simulation but I failed miserably. The point is that in the uni. super computer for a single node there exist 20 cores. What I want to do is for my single job, lets say aaaa.conf, I want to use 80 cores. However to allocate such numbers of cores I need to use 4 nodes (4*20=80). However slurm gives error if I try to run one task on multiple nods. How can I overcome this situation ?

#!/bin/bash
#SBATCH --clusters=AA
#SBATCH --account=AA
#SBATCH --partition=AA
#SBATCH --job-name=AA
#SBATCH --nodes=4
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=80
#SBATCH --time=120:00:00

source /truba/sw/centos6.4/comp/intel/bin/compilervars.sh intel6i4
source /truba/sw/centos6.4/lib/impi/4.1.1.036/bin64/mpivars.sh
module load centos6.4/app/namd/2.9-multicore
module load centos6.4/lib/impi/4.1.1

export OMP_NUM_THREADS=20
echo "SLURM_NODELIST $SLURM_NODELIST"
echo "NUMBER OF CORES $SLURM_NTASKS"

#$NAMD_DIR/namd2 +p$OMP_NUM_THREADS namd_input.conf > namd_multinode_output.log for single node

#$mpirun NAMD_DIR/namd2 +p$OMP_NUM_THREADS namd_input.conf > namd_multinode_output.log for multiple node

THE ABOVE SCRIPT GIVES ERROR as in --ntasks=1 is not valid. However if I make --ntasks=4 and --cpus-per-task=20 it works. But it does not enhance the run speed. (Note: each user can use at most 80 cores in the super computer server)

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