Examples in this directory use LAMMPS as an MDI driver code and the LATTE tight-binding code as an MDI engine to perform ab initio MD and evaluate the energy/forces/virial for a series of MD snapshots or conformations with LATTE. Talk about LATTE package and fix latte command --------- copy lmp_mpi and LATTE_DOUBLE into this dir LATTE always uses latte.in as input file, contains no element info this version of LATTE does not use MPI, only OpenMP or GPU run LATTE with OpenMP: setenv OMP_NUM_THREADS max-core-count --------- Run AIMD test problem: build LAMMPS with molecule package LAMMPS uses in.mdi.aimd or in.mdi.aimd.plugin ++ Run with MPI: 1 proc each mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \ -log log.aimd.driver.mpi.1 -in in.mdi.aimd : \ -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI" ++ Run with MPI: 2 procs for LAMMPS, 1 for LATTE mpirun -np 2 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \ -log log.aimd.driver.mpi.1 -in in.mdi.aimd : \ -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI" ++ Run in plugin mode: 1 proc lmp_mpi -mdi \ "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \ -log log.aimd.driver.plugin.1 -in in.mdi.aimd.plugin mpirun -np 2 lmp_mpi -mdi \ "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \ -log log.aimd.driver.plugin.1 -in in.mdi.aimd.plugin ++ Run with fix latte: 1 proc lmp_mpi < in.aimd --------- Run sequence of configs: ++ Run with MPI: 1 proc each mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \ -log log.series.driver.mpi.1 -in in.series.driver : \ -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI" ++ Run in plugin mode: 1 proc lmp_mpi -mdi \ "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \ -log log.series.driver.plugin.1 -in in.series.driver.plugin