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Usage of NAMD on JURECA

The MPI version of NAMD 2.11 is available on JURECA via the following sequence of commands:

a) interactive usage

module load Intel
module load ParaStationMPI
module load NAMD/2.11

salloc --nodes=1 --time=00:30:00 --partition=devel
srun --ntasks-per-node=24 namd2 input_file > logfile

b) batch usage

#!bin/bash
###
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=24
#SBATCH --time=01:00:00
###

module load Intel
module load ParaStationMPI
module load NAMD/2.11

srun namd2 ionized.conf > ionized.log


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