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

ENEA-GRID/CRESCO utilization rules (link).


LSF submission
bsub -n N -q queue bsub_options -i -o file.out -e file.err lammps19_par args
bsub -n 1 -q queue bsub_options -i -o file.out -e file.err lammps19_ser args

LAMMPS version 5 June 2019 (manual.pdf; manual.html) example for submission on CRESCO6: cresco6x001, cresco6x002.
bsub -n 1 -q cresco6_h4 -i -o file.out -e err.dat lammps19_ser args
bsub -n 48 -q cresco6_48h24 -i -o file.out -e err.dat lammps19_par args
bsub -n 960 -q cresco6_48h24 -i -o file.out -e err.dat lammps19_par args

  • It is not necessary to set the MPI enviroment;
  • For the interactive submission on the front-end cresco6x002 use the command:
    • lammps19_ser < > file.out
External links:
Some useful bsub options: -W time_in_minute, -R "span[ptile=48]",
-R "select[hname==crescoxx1 || hname==crescoxx2]", -R "select[hname!=crescoxx3]".

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