md_software

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# Molecular Dynamics Simulation Sofware

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.

For further information, please visit LAMMPS website.

• Module: software/lammps/7Dec15
• Description: 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.

For further information, please visit LAMMPS website.

• Binaries: lmp_mpi and lmp_serial plus those in the module's tools directory.
• URL(s): lammps
• Docs:
• Example call(s):

# To run lammps, you need to provide an input script for example “in.script” and also a a data file that your input script needs to read to start the simulation. In the following example, “n” is the number of cores requested.

mpirun -n 16 -envall lmp_mpi < in.script

<code bash>

</code>

• LSF considerations (e.g. bsub example):
• contact: sjabbari (Institut für Physik)
• Modules:
• software/hoomd/1.0.5/gcc-4.6.2_cuda-6.5.14/nompi
• software/hoomd/1.0.5/gcc-4.6.2_cuda-6.5.14/openmpi-1.8.7
• software/hoomd/1.3.2/gcc-4.6.2_cuda-6.5.14/nompi
• Description:
• Binaries: hoomd and hoomd-config.sh plus those in the module's tools directory.
• URL(s): HOOMD
• Example call(s):

• LSF considerations (e.g. bsub example):
• contact: milchev (Institut für Physik)
• md_software.1456420023.txt.gz