ANN computing

Introduction

We use lammps to calculate the energy of a given molecular structure.

Build

Suppose that you are in current WORK_DIR

1. git clone -b master https://github.com/lammps/lammps.git mylammps  # clone the source code of lammps
2. cp src/pair_ann.{h,cpp}  mylammps/src/                             # embed our ANN computing Algorithm
3. cd mylammps                                                        # change to the LAMMPS distribution directory
4. mkdir build; cd build                                              # create and use a build directory
5. cmake ../cmake                                                     # configuration reading CMake scripts from ../cmake
6. cmake --build .                                                    # compilation (or type "make")
7. mv ../src/lmp_mpi ${WORK_DIR}

Usage

1. cd  ${WORK_DIR}
2. mpirun -np 4 lmp_mpi -v number 0 -in montecarlo_dynamic.in