| LAMMPS (28 Mar 2023 - Development) | |
| OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) | |
| using 1 OpenMP thread(s) per MPI task | |
| # ==================== | |
| # Global settings | |
| # ==================== | |
| units metal | |
| atom_style atomic | |
| atom_modify map yes | |
| newton on | |
| # ==================== | |
| # Structure | |
| # ==================== | |
| read_data initial.data | |
| Reading data file ... | |
| orthogonal box = (0 0 0) to (7.04 7.04 7.04) | |
| 1 by 1 by 1 MPI processor grid | |
| reading atoms ... | |
| 33 atoms | |
| read_data CPU = 0.006 seconds | |
| # ==================== | |
| # Potential | |
| # ==================== | |
| pair_style mace | |
| # the elements need to match the order in the data file | |
| pair_coeff * * ../../pretrained/2023-12-12-mace-128-L1_epoch-199.model-lammps.pt H Ni | |
| Total wall time: 0:00:01 | |