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 = 3.61227 3.61227 3.61227 Created orthogonal box = (0 -43.6508 0) to (53.4567 43.6508 8.84822) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12598 5.38116 5.89881 Created 1757 atoms create_atoms CPU = 0.000868082 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12598 5.38116 5.89881 Created 1757 atoms create_atoms CPU = 0.000700951 secs 1757 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXcNvbef/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 = 20 32 4 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 52 atoms, new total = 3462 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 = 20 32 4 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) = 5.103 | 5.103 | 5.103 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14569.08 0 -14569.08 747.96022 77 0 -14709.492 0 -14709.492 -17952.498 Loop time of 6.29797 on 1 procs for 77 steps with 3462 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 = -14569.0802647 -14709.479066 -14709.4915441 Force two-norm initial, final = 68.5809 0.330964 Force max component initial, final = 8.37161 0.0418394 Final line search alpha, max atom move = 1 0.0418394 Iterations, force evaluations = 77 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2791 | 6.2791 | 6.2791 | 0.0 | 99.70 Neigh | 0.0057709 | 0.0057709 | 0.0057709 | 0.0 | 0.09 Comm | 0.0045307 | 0.0045307 | 0.0045307 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008549 | | | 0.14 Nlocal: 3462 ave 3462 max 3462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 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: 188494 ave 188494 max 188494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188494 Ave neighs/atom = 54.4466 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 : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.103 | 5.103 | 5.103 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -14709.492 0 -14709.492 -17952.498 41293.369 86 0 -14712.262 0 -14712.262 -1706.1562 40891.718 Loop time of 0.504335 on 1 procs for 9 steps with 3462 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 = -14709.4915441 -14712.2583505 -14712.2621127 Force two-norm initial, final = 692.84 9.65725 Force max component initial, final = 599.471 9.43816 Final line search alpha, max atom move = 4.66349e-05 0.000440148 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50199 | 0.50199 | 0.50199 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002007 | | | 0.40 Nlocal: 3462 ave 3462 max 3462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 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: 189300 ave 189300 max 189300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189300 Ave neighs/atom = 54.6794 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 = 20 32 4 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) = 4.735 | 4.735 | 4.735 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14712.262 0 -14712.262 -1706.1562 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3462 atoms 314.6% 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 | | 9.537e-07 | | |100.00 Nlocal: 3462 ave 3462 max 3462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 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: 189602 ave 189602 max 189602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189602 Ave neighs/atom = 54.7666 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) = 4.735 | 4.735 | 4.735 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 -14712.262 -14712.262 53.026212 87.301651 8.8332861 -1706.1562 -1706.1562 -366.81814 -4689.3027 -62.347835 2.293854 2014.7594 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3462 atoms 93.2% 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 | | 2.146e-06 | | |100.00 Nlocal: 3462 ave 3462 max 3462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94801 ave 94801 max 94801 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189602 ave 189602 max 189602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189602 Ave neighs/atom = 54.7666 Neighbor list builds = 0 Dangerous builds = 0 3462 -14712.262112661 eV 2.29385398546993 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07