How to use lammps on ENEA-grid
Application Name:
LAMMPS
Discipline: Molecular modeling
LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale.
LAMMPS runs on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. The code is designed to be easy to modify or extend with new functionality.
In this page you can find the launching and submission syntax for LAMMPS code on the ENEA-GRID. Please, read the following documentation for running serial/parallel application on CRESCO clusters using LSF framework: Batch Jobs / LSF. This is not a tutorial about using codes like LAMMPS, for that, you may find manual and tutorial on the official web site lammps.sandia.gov.
ENEA-GRID/CRESCO utilization rules (link).
LAMMPS version 5 June 2019 (manual.pdf; manual.html)
bsub -n 1 -q cresco6_h4 -i file.in -o file.out -e err.dat lammps19_ser args
bsub -n 48 -q cresco6_48h24 -i file.in -o file.out -e err.dat lammps19_par args
bsub -n 960 -q cresco6_48h24 -i file.in -o file.out -e err.dat lammps19_par args
N.B.
Some useful bsub options: -W time_in_minute, -R "span[ptile=48]",
-R "select[hname==crescoxx1 || hname==crescoxx2]", -R "select[hname!=crescoxx3]".
Discipline: Molecular modeling
LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale.
LAMMPS runs on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. The code is designed to be easy to modify or extend with new functionality.
In this page you can find the launching and submission syntax for LAMMPS code on the ENEA-GRID. Please, read the following documentation for running serial/parallel application on CRESCO clusters using LSF framework: Batch Jobs / LSF. This is not a tutorial about using codes like LAMMPS, for that, you may find manual and tutorial on the official web site lammps.sandia.gov.
ENEA-GRID/CRESCO utilization rules (link).
CRESCO Cluster |
CRESCO6 front-end cresco6x001 cresco6x002 |
|||
LSF submission |
bsub -n N -q queue bsub_options -i file.in -o file.out -e file.err lammps19_par args bsub -n 1 -q queue bsub_options -i file.in -o file.out -e file.err lammps19_ser args |
LAMMPS version 5 June 2019 (manual.pdf; manual.html)
- This version is avaible on CRESCO6;
- args are lammps command-line options;
- the following packages are installed.
bsub -n 1 -q cresco6_h4 -i file.in -o file.out -e err.dat lammps19_ser args
bsub -n 48 -q cresco6_48h24 -i file.in -o file.out -e err.dat lammps19_par args
bsub -n 960 -q cresco6_48h24 -i file.in -o file.out -e err.dat lammps19_par args
N.B.
- It is not necessary to set the MPI enviroment;
- For the interactive submission on the front-end cresco6x002 use the command:
- lammps19_ser < file.in > file.out
- http://www.ctcms.nist.gov/potentials/
- https://sites.google.com/site/eampotentials/
- https://icme.hpc.msstate.edu/mediawiki/index.php/LAMMPS_tutorials
Some useful bsub options: -W time_in_minute, -R "span[ptile=48]",
-R "select[hname==crescoxx1 || hname==crescoxx2]", -R "select[hname!=crescoxx3]".