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LAMMPS

LAMMPS

Kurzinformation

LAMMPS is a classical molecular dynamics (MD) code, see https://lammps.sandia.gov/doc/Intro_features.html

A general overview of LAMMPS is given in the intro section of the LAMMPS documentation.


Detailinformation 

1. General Information

lamp: a device that generates light, heat, or therapeutic radiation; something that illumines the mind or soul -- www.dictionary.com

In the HPC Cluster, LAMMPS is build from source  in multiple versions. By default an actual Intel compiler and Intel MPI are used. (If you need yet another version - e.g. prebuild Linux binaries, see http://lammps.sandia.gov/download.html  ask ServiceDesk.)
 

2. How to Access the Software

$ module load CHEMISTRY
$ module load lammps
 

3. Example Batch Scripts

MPI Parallel Job

#!/usr/local_rwth/bin/zsh
 
### Request the time you need for execution. The full format is D-HH:MM:SS
### You must at least specify minutes or days and hours and may add or
### leave out any other parameters
#SBATCH --time=80
  
### Request the memory you need for your job. You can specify this
### in either MB (1024M) or GB (4G).
#SBATCH --mem-per-cpu=3900M
 
###  Request 12 processes, all on a single node
#SBATCH --nodes=1
#SBATCH --ntasks=12
 
### Load required modules
module load CHEMISTRY
module load lammps
  
### start the MPI binary
$MPIEXEC $FLAGS_MPI_BATCH lmp_rwth  -in  in.lj

Zusatzhinweise

  • (correct) pinning of MPI processes is crucial for reproducible performance, cf. Testing of MPI Jobs

zuletzt geändert am 29.01.2021

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