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 -43.3508 0) to (15.3256 43.3508 5.10852) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10852 6.02045 5.10852 Created 291 atoms create_atoms CPU = 0.000353098 secs 291 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10852 6.02045 5.10852 Created 291 atoms create_atoms CPU = 0.000246048 secs 291 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXVJXmIm/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 = 6 32 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 9 atoms, new total = 573 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 = 6 32 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) = 4.371 | 4.371 | 4.371 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2403.9447 0 -2403.9447 9827.6317 84 0 -2430.0007 0 -2430.0007 -2085.6446 Loop time of 1.20324 on 1 procs for 84 steps with 573 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 = -2403.94467317 -2429.99907215 -2430.00071724 Force two-norm initial, final = 40.3283 0.159481 Force max component initial, final = 15.1607 0.0665316 Final line search alpha, max atom move = 1 0.0665316 Iterations, force evaluations = 84 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.198 | 1.198 | 1.198 | 0.0 | 99.57 Neigh | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.07 Comm | 0.0020969 | 0.0020969 | 0.0020969 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002255 | | | 0.19 Nlocal: 573 ave 573 max 573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2751 ave 2751 max 2751 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: 31206 ave 31206 max 31206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31206 Ave neighs/atom = 54.4607 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 : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.371 | 4.371 | 4.371 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -2430.0007 0 -2430.0007 -2085.6446 6787.955 88 0 -2430.0353 0 -2430.0353 1209.7465 6775.0086 Loop time of 0.064667 on 1 procs for 4 steps with 573 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 = -2430.00071724 -2430.03496081 -2430.03531687 Force two-norm initial, final = 25.2887 0.630812 Force max component initial, final = 24.8799 0.569685 Final line search alpha, max atom move = 0.000308166 0.000175558 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064278 | 0.064278 | 0.064278 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002964 | | | 0.46 Nlocal: 573 ave 573 max 573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2751 ave 2751 max 2751 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: 31214 ave 31214 max 31214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31214 Ave neighs/atom = 54.4747 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 = 6 32 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) = 4.002 | 4.002 | 4.002 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2430.0353 0 -2430.0353 1209.7465 Loop time of 2.14577e-06 on 1 procs for 0 steps with 573 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: 573 ave 573 max 573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2751 ave 2751 max 2751 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: 31228 ave 31228 max 31228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31228 Ave neighs/atom = 54.4991 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) = 4.002 | 4.002 | 4.002 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 -2430.0353 -2430.0353 15.280756 86.701682 5.1137263 1209.7465 1209.7465 -23.501449 3517.8827 134.85829 2.2561919 304.71853 Loop time of 2.14577e-06 on 1 procs for 0 steps with 573 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: 573 ave 573 max 573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2751 ave 2751 max 2751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31228 ave 31228 max 31228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31228 Ave neighs/atom = 54.4991 Neighbor list builds = 0 Dangerous builds = 0 573 -2430.03531686638 eV 2.2561918613705 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01