LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 # For Simulator : LAMMPS 19 Sep 2019 # Running on : LAMMPS 19 Mar 2020 # Lattice spacing in x,y,z = 2.85988 2.85988 2.85988 Created orthogonal box = (0 -33.3545 0) to (16.6758 33.3545 2.85988) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.92372 3.92372 2.85988 Created 137 atoms create_atoms CPU = 0.000226021 secs 137 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.92372 3.92372 2.85988 Created 137 atoms create_atoms CPU = 8.67844e-05 secs 137 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXjYeYwJ/Fe_Byggmastar.tersoff.zbl with DATE: 2018-09-11 System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 7 25 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 268 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 7 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.277 | 4.277 | 4.277 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1148.6529 0 -1148.6529 -2126.0388 57 0 -1157.3582 0 -1157.3582 -17146.17 Loop time of 1.10954 on 1 procs for 57 steps with 268 atoms 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1148.65293451 -1157.3572544 -1157.35821741 Force two-norm initial, final = 21.9712 0.106498 Force max component initial, final = 12.2267 0.0161994 Final line search alpha, max atom move = 1 0.0161994 Iterations, force evaluations = 57 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.107 | 1.107 | 1.107 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015111 | 0.0015111 | 0.0015111 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001014 | | | 0.09 Nlocal: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2352 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15338 ave 15338 max 15338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15338 Ave neighs/atom = 57.2313 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.277 | 4.277 | 4.277 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -1157.3582 0 -1157.3582 -17146.17 3181.4027 69 0 -1157.5964 0 -1157.5964 -1497.2742 3151.4151 Loop time of 0.139052 on 1 procs for 12 steps with 268 atoms 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1157.35821741 -1157.59588405 -1157.59644615 Force two-norm initial, final = 48.7867 0.254893 Force max component initial, final = 44.4766 0.0425735 Final line search alpha, max atom move = 0.000827594 3.52336e-05 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13821 | 0.13821 | 0.13821 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006618 | | | 0.48 Nlocal: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2294 ave 2294 max 2294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15460 ave 15460 max 15460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15460 Ave neighs/atom = 57.6866 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 7 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.908 | 3.908 | 3.908 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1157.5964 0 -1157.5964 -1497.2742 Loop time of 1.90735e-06 on 1 procs for 0 steps with 268 atoms 157.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 57.7313 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.908 | 3.908 | 3.908 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -1157.5964 -1157.5964 16.711662 66.708963 2.8268436 -1497.2742 -1497.2742 -12.91273 -4493.1173 14.20742 2.2799451 173.00606 Loop time of 1.90735e-06 on 1 procs for 0 steps with 268 atoms 157.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7736 ave 7736 max 7736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 57.7313 Neighbor list builds = 0 Dangerous builds = 0 268 -1157.59644615398 eV 2.27994509935143 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01