The files in this directory are a user-contributed package for LAMMPS.

The person who created these files is Axel Kohlmeyer (axel.kohlmeyer@temple.edu). Contact him directly if you have questions or for example scripts that use it.

This package implements a number of pair styles that support multi-level parallelism using OpenMP in combination with message passing via MPI in LAMMPS.

In general, the message passing version of LAMMPS parallelizes very well, but in certain scenarios, hybrid threading plus message passing parallelization can provide an extra speedup. For example:

• LAMMPS is in parallel over a TCP/IP network with high latencies that limit scaling.
• LAMMPS is run across many-core nodes where node-to-node bandwidth is limited
• The input is using a functionality that has unfavorable scaling yet needs to be run across a large number of processors for acceptable throughput, e.g. the PPPM kspace style.