LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.27815 5.27815 5.27815 Created orthogonal box = (0 0 0) to (52.7815 52.7815 52.7815) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.000812054 secs Initial system volume: 147043.384800049 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.654 | 8.654 | 8.654 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16909.175 -16909.175 -17212.278 -17212.278 293.15 293.15 147043.38 147043.38 2200.4735 2200.4735 ERROR: KIM Compute returned error (src/KIM/pair_kim.cpp:240) Last command: run 1000