Run instructions

CabanaMD compiles both a library (CabanaMD) and an executable (cbnMD).

A LAMMPS style input file is the only required input. For example, running with the default (serial) Kokkos backend:

export OMP_NUM_THREADS=10
mpiexec -n 10 build/bin/cbnMD -il input/in.lj

Both Lennard-Jones (LJ) and Behler-Parinello style neural network potential (NNP) nickel examples are provided within the repository. For example, running LJ with OpenMP:

export OMP_NUM_THREADS=4
mpiexec -n 10 build/bin/cbnMD -il input/in.lj --device-type OPENMP

Or running NNP with CUDA:

mpiexec -n 4 build/bin/cbnMD -il input/in.nnp --device-type CUDA

Other options

All command line options can be shown with the -h flag:

mpiexec -n 1 build/bin/cbnMD -h


Options:
  -il [FILE] (OR)
  --input-lammps [FILE]:    Provide LAMMPS input file

  --device-type [TYPE]:     Kokkos device type to run with
                                (SERIAL, OPENMP, CUDA, HIP)
  --layout-type [TYPE]:     Number of AoSoA for particle properties
                                (1AOSOA, 2AOSOA, 6AOSOA)
  --nnp-layout-type [TYPE]: Number of AoSoA for neural network potential particle properties
                                (1AOSOA, 3AOSOA)
  --force-iteration [TYPE]: Specify iteration style for force calculations
                                (NEIGH_FULL, NEIGH_HALF)
  --neigh-parallel [TYPE]:  Specify neighbor parallelism and, if applicable, angular neighbor parallelism
                                (SERIAL, TEAM, TEAM_VECTOR)
  --neigh-type [TYPE]:      Specify Neighbor Routines implementation 
                                (VERLET_2D, VERLET_CSR, TREE)
  --dumpbinary [N] [PATH]:  Request that binary output files PATH/output* be generated every N steps
                                (N = positive integer)
                                (PATH = location of directory)
  --correctness [N] [PATH] [FILE]: Request that correctness check against files PATH/output* be performed every N steps, correctness data written to FILE
                                (N = positive integer)
                                (PATH = location of directory)

This includes options for data layouts, parallelism, and algorithms. Some options are not allowed or not applicable based on underlying optional libraries (see Build Instructions).