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 -46.8211 0) to (33.1055 46.8211 4.04448) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.94112 4.54207 4.04448 Created 538 atoms create_atoms CPU = 0.000582933 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.94112 4.54207 4.04448 Created 538 atoms create_atoms CPU = 0.000449896 secs 538 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXGvS5vB/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 = 13 35 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 8 atoms, new total = 1068 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 = 13 35 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) = 4.472 | 4.472 | 4.472 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4567.7592 0 -4567.7592 14437.939 29 0 -4629.253 0 -4629.253 -2657.5623 Loop time of 1.18567 on 1 procs for 29 steps with 1068 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4567.75922515 -4629.24955791 -4629.25299287 Force two-norm initial, final = 97.8745 0.193823 Force max component initial, final = 23.1113 0.0425854 Final line search alpha, max atom move = 1 0.0425854 Iterations, force evaluations = 29 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1812 | 1.1812 | 1.1812 | 0.0 | 99.62 Neigh | 0.001735 | 0.001735 | 0.001735 | 0.0 | 0.15 Comm | 0.0015228 | 0.0015228 | 0.0015228 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001227 | | | 0.10 Nlocal: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5304 ave 5304 max 5304 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: 61804 ave 61804 max 61804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61804 Ave neighs/atom = 57.8689 Neighbor list builds = 1 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.472 | 4.472 | 4.472 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -4629.253 0 -4629.253 -2657.5623 12538.16 31 0 -4629.2737 0 -4629.2737 101.45367 12517.955 Loop time of 0.112813 on 1 procs for 2 steps with 1068 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4629.25299287 -4629.27372368 -4629.27373092 Force two-norm initial, final = 36.0665 0.218398 Force max component initial, final = 27.9478 0.0669936 Final line search alpha, max atom move = 0.00325035 0.000217753 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11228 | 0.11228 | 0.11228 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004146 | | | 0.37 Nlocal: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5300 ave 5300 max 5300 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: 61824 ave 61824 max 61824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61824 Ave neighs/atom = 57.8876 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 = 13 35 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) = 4.103 | 4.103 | 4.103 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4629.2737 0 -4629.2737 101.45367 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1068 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: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5304 ave 5304 max 5304 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: 61836 ave 61836 max 61836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61836 Ave neighs/atom = 57.8989 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) = 4.103 | 4.103 | 4.103 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 -4629.2737 -4629.2737 33.075413 93.64216 4.0416313 101.45367 101.45367 8.4775786 304.45193 -8.568499 2.2340269 473.27401 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1068 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: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5304 ave 5304 max 5304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30918 ave 30918 max 30918 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61836 ave 61836 max 61836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61836 Ave neighs/atom = 57.8989 Neighbor list builds = 0 Dangerous builds = 0 1068 -4629.27373091675 eV 2.23402687738597 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01