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 -36.8417 0) to (31.9027 36.8417 6.25663) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72613 5.66739 6.25663 Created 629 atoms create_atoms CPU = 0.000488043 secs 629 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72613 5.66739 6.25663 Created 630 atoms create_atoms CPU = 0.000356913 secs 630 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXjmKzLS/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 = 12 27 3 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 30 atoms, new total = 1229 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 = 12 27 3 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) = 4.453 | 4.453 | 4.453 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5147.9738 0 -5147.9738 2597.4968 575 0 -5237.4717 0 -5237.4717 -25524.4 Loop time of 23.8706 on 1 procs for 575 steps with 1229 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 = -5147.97377418 -5237.46793965 -5237.47169037 Force two-norm initial, final = 50.3515 0.225182 Force max component initial, final = 12.6366 0.0628455 Final line search alpha, max atom move = 1 0.0628455 Iterations, force evaluations = 575 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.807 | 23.807 | 23.807 | 0.0 | 99.73 Neigh | 0.015982 | 0.015982 | 0.015982 | 0.0 | 0.07 Comm | 0.021241 | 0.021241 | 0.021241 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02604 | | | 0.11 Nlocal: 1229 ave 1229 max 1229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3969 ave 3969 max 3969 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: 71366 ave 71366 max 71366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71366 Ave neighs/atom = 58.0683 Neighbor list builds = 7 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 : 575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.454 | 4.454 | 4.454 Mbytes Step Temp E_pair E_mol TotEng Press Volume 575 0 -5237.4717 0 -5237.4717 -25524.4 14707.452 592 0 -5240.7073 0 -5240.7073 -8964.3678 14580.789 Loop time of 0.427977 on 1 procs for 17 steps with 1229 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 = -5237.47169037 -5240.70249003 -5240.7073362 Force two-norm initial, final = 380.159 2.20829 Force max component initial, final = 379.4 0.406623 Final line search alpha, max atom move = 0.000108745 4.42182e-05 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42597 | 0.42597 | 0.42597 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001647 | | | 0.38 Nlocal: 1229 ave 1229 max 1229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3958 ave 3958 max 3958 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: 71384 ave 71384 max 71384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71384 Ave neighs/atom = 58.083 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 = 12 27 3 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) = 4.086 | 4.086 | 4.086 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5240.7073 0 -5240.7073 -8964.3678 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1229 atoms 104.9% 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: 1229 ave 1229 max 1229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3957 ave 3957 max 3957 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: 71744 ave 71744 max 71744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71744 Ave neighs/atom = 58.3759 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) = 4.086 | 4.086 | 4.086 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 -5240.7073 -5240.7073 31.378621 73.683346 6.3063466 -8964.3678 -8964.3678 11.647402 -26859.715 -45.035842 2.231381 2555.7447 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1229 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: 1229 ave 1229 max 1229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3957 ave 3957 max 3957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35872 ave 35872 max 35872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71744 ave 71744 max 71744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71744 Ave neighs/atom = 58.3759 Neighbor list builds = 0 Dangerous builds = 0 1229 -5240.70733619696 eV 2.23138097462028 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:24