LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.6111 3.6111 3.6111 Created orthogonal box = (0 -44.6704 0) to (14.8889 44.6704 3.6111) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3791 4.3791 3.6111 Created 206 atoms create_atoms CPU = 0.000178099 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3791 4.3791 3.6111 Created 206 atoms create_atoms CPU = 4.69685e-05 secs 206 atoms in group lower Displacing atoms ... 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 27 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 8 atoms, new total = 404 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 27 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 11.12 | 11.12 | 11.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1695.0228 0 -1695.0228 3301.3248 57 0 -1706.6895 0 -1706.6895 -8369.8174 Loop time of 0.918296 on 1 procs for 57 steps with 404 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1695.02283315 -1706.68815249 -1706.68947282 Force two-norm initial, final = 22.7269 0.111258 Force max component initial, final = 7.38857 0.0246842 Final line search alpha, max atom move = 1 0.0246842 Iterations, force evaluations = 57 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91297 | 0.91297 | 0.91297 | 0.0 | 99.42 Neigh | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.16 Comm | 0.0023663 | 0.0023663 | 0.0023663 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001515 | | | 0.16 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50316 ave 50316 max 50316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50316 Ave neighs/atom = 124.545 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.12 | 11.12 | 11.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -1706.6895 0 -1706.6895 -8369.8174 4803.4502 63 0 -1706.7425 0 -1706.7425 -1763.859 4784.6244 Loop time of 0.0815542 on 1 procs for 6 steps with 404 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1706.68947282 -1706.74161682 -1706.74245023 Force two-norm initial, final = 28.8701 2.62625 Force max component initial, final = 24.495 2.31202 Final line search alpha, max atom move = 0.000611549 0.00141392 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080792 | 0.080792 | 0.080792 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005884 | | | 0.72 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3568 ave 3568 max 3568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26036 ave 26036 max 26036 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 128.891 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 27 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy 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) = 9.992 | 9.992 | 9.992 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1706.7425 0 -1706.7425 -1763.859 Loop time of 1.19209e-06 on 1 procs for 0 steps with 404 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26112 ave 26112 max 26112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52224 ave 52224 max 52224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52224 Ave neighs/atom = 129.267 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) = 9.992 | 9.992 | 9.992 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 -1706.7425 -1706.7425 14.809855 89.340866 3.6161537 -1763.859 -1763.859 410.42613 -6477.2899 775.28687 2.3146482 186.11529 Loop time of 1.19209e-06 on 1 procs for 0 steps with 404 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26112 ave 26112 max 26112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52224 ave 52224 max 52224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52224 Ave neighs/atom = 129.267 Neighbor list builds = 0 Dangerous builds = 0 404 -1706.74245023236 eV 2.3146481785285 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01