GitHub - LonxunQuantum/Lammps_for

Branches Tags

Name		Name	Last commit message	Last commit date
Latest commit History 27 Commits
EXAMPLES/mpi		EXAMPLES/mpi
lammps_neigh_mlff_20230508		lammps_neigh_mlff_20230508
.gitignore		.gitignore
README		README

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0. get package
  git clone https://github.com/LonxunQuantum/Lammps_for_PWMLFF.git

1. install (in Mcloud)
   module load intel/2020

  a) cd lammps-mlff/lammps_neigh_mlff_20230508/src/PWMATMLFF/fortran_code
     make clean | make

  b) cd lammps-mlff/lammps_neigh_mlff_20230508/src
     make clean-all | make mpi -j 6
  
2. running test example (in Mcloud)

  a) cd EXAMPLES/mpi
    sbatch run.sh