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:

• intel/composer/2013_4_183
• fftw/3.3.4/intel/composer2013-4.183/interlagos
• mpi/intelmpi/5.1.0.079
• 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, “16” is the number of cores requested. mpirun -n 16 -envall lmp_mpi < in.script <code bash> </code> * LSF considerations (e.g. bsub example): * Please download all the required modules, before starting to run lammps. * contact: sjabbari (Institut für Physik) ==== HOOMD ==== * 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 * Docs: HOOMD-Tutorial * Example call(s): <code bash> </code> * LSF considerations (e.g. bsub example): * contact: milchev'' (Institut für Physik)