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