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 -35.2618 0) to (12.4659 35.2618 4.04448) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.59271 3.71147 4.04448 Created 154 atoms create_atoms CPU = 0.000304937 secs 154 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.59271 3.71147 4.04448 Created 154 atoms create_atoms CPU = 0.000138044 secs 154 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXV02bKE/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 = 5 26 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 = 304 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 = 5 26 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) = 4.291 | 4.291 | 4.291 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1291.0048 0 -1291.0048 26845.753 30 0 -1313.8774 0 -1313.8774 9234.5056 Loop time of 0.623143 on 1 procs for 30 steps with 304 atoms 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1291.00481192 -1313.87626713 -1313.87739726 Force two-norm initial, final = 45.1105 0.106855 Force max component initial, final = 11.8592 0.0166888 Final line search alpha, max atom move = 1 0.0166888 Iterations, force evaluations = 30 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62195 | 0.62195 | 0.62195 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000531 | | | 0.09 Nlocal: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1983 ave 1983 max 1983 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: 17560 ave 17560 max 17560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17560 Ave neighs/atom = 57.7632 Neighbor list builds = 0 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.291 | 4.291 | 4.291 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -1313.8774 0 -1313.8774 9234.5056 3555.6689 33 0 -1313.9029 0 -1313.9029 3237.2762 3567.925 Loop time of 0.055634 on 1 procs for 3 steps with 304 atoms 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.87739726 -1313.90285478 -1313.90287836 Force two-norm initial, final = 20.7605 0.151039 Force max component initial, final = 16.0665 0.0359325 Final line search alpha, max atom move = 0.00288253 0.000103577 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055311 | 0.055311 | 0.055311 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002496 | | | 0.45 Nlocal: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2001 ave 2001 max 2001 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: 17552 ave 17552 max 17552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17552 Ave neighs/atom = 57.7368 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 = 5 26 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) = 3.922 | 3.922 | 3.922 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1313.9029 0 -1313.9029 3237.2762 Loop time of 2.14577e-06 on 1 procs for 0 steps with 304 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: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2001 ave 2001 max 2001 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: 17552 ave 17552 max 17552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17552 Ave neighs/atom = 57.7368 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) = 3.922 | 3.922 | 3.922 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 -1313.9029 -1313.9029 12.490741 70.523607 4.0503542 3237.2762 3237.2762 -13.848169 9710.4065 15.270116 2.2929923 201.90252 Loop time of 2.86102e-06 on 1 procs for 0 steps with 304 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 | | 2.861e-06 | | |100.00 Nlocal: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2001 ave 2001 max 2001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8776 ave 8776 max 8776 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17552 ave 17552 max 17552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17552 Ave neighs/atom = 57.7368 Neighbor list builds = 0 Dangerous builds = 0 304 -1313.90287836369 eV 2.29299229942553 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00