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 -44.2447 0) to (6.25663 44.2447 5.10852) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.25663 5.89881 5.10852 Created 122 atoms create_atoms CPU = 0.00030303 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.25663 5.89881 5.10852 Created 122 atoms create_atoms CPU = 0.000174999 secs 122 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXyL57DN/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 = 3 33 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 4 atoms, new total = 240 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 = 3 33 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) = 4.299 | 4.299 | 4.299 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1008.4123 0 -1008.4123 15458.905 68 0 -1019.94 0 -1019.94 3123.1547 Loop time of 0.503722 on 1 procs for 68 steps with 240 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 = -1008.41228201 -1019.93913715 -1019.94001164 Force two-norm initial, final = 22.873 0.0868435 Force max component initial, final = 7.55933 0.0166684 Final line search alpha, max atom move = 1 0.0166684 Iterations, force evaluations = 68 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50098 | 0.50098 | 0.50098 | 0.0 | 99.46 Neigh | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.07 Comm | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001052 | | | 0.21 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1920 ave 1920 max 1920 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: 13152 ave 13152 max 13152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13152 Ave neighs/atom = 54.8 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.299 | 4.299 | 4.299 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -1019.94 0 -1019.94 3123.1547 2828.3098 74 0 -1020.0058 0 -1020.0058 -6147.3658 2844.1793 Loop time of 0.026274 on 1 procs for 6 steps with 240 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 = -1019.94001164 -1020.00573329 -1020.00582965 Force two-norm initial, final = 27.9272 0.18523 Force max component initial, final = 24.9609 0.090061 Final line search alpha, max atom move = 0.000928109 8.35864e-05 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025972 | 0.025972 | 0.025972 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002375 | | | 0.90 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1920 ave 1920 max 1920 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: 13224 ave 13224 max 13224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13224 Ave neighs/atom = 55.1 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 = 3 33 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) = 3.931 | 3.931 | 3.931 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1020.0058 0 -1020.0058 -6147.3658 Loop time of 2.14577e-06 on 1 procs for 0 steps with 240 atoms 139.8% 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1920 ave 1920 max 1920 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: 13224 ave 13224 max 13224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13224 Ave neighs/atom = 55.1 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) = 3.931 | 3.931 | 3.931 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 -1020.0058 -1020.0058 6.2606212 88.489384 5.1339115 -6147.3658 -6147.3658 4.5299276 -18497.612 50.985092 2.3981185 179.47092 Loop time of 2.14577e-06 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1920 ave 1920 max 1920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6612 ave 6612 max 6612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13224 ave 13224 max 13224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13224 Ave neighs/atom = 55.1 Neighbor list builds = 0 Dangerous builds = 0 240 -1020.00582965266 eV 2.39811852925652 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00