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 -53.443 0) to (43.6331 53.443 8.84535) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.37942 5.12432 5.8969 Created 1758 atoms create_atoms CPU = 0.000751972 secs 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.37942 5.12432 5.8969 Created 1758 atoms create_atoms CPU = 0.00062418 secs 1758 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 = 13 32 3 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 46 atoms, new total = 3470 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 = 13 32 3 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) = 20.95 | 20.95 | 20.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14565.734 0 -14565.734 5096.7343 92 0 -14670.969 0 -14670.969 -9517.7202 Loop time of 12.6143 on 1 procs for 92 steps with 3470 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 = -14565.733908 -14670.955567 -14670.9694374 Force two-norm initial, final = 61.09 0.535088 Force max component initial, final = 8.72381 0.160894 Final line search alpha, max atom move = 0.953416 0.153399 Iterations, force evaluations = 92 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.552 | 12.552 | 12.552 | 0.0 | 99.51 Neigh | 0.038653 | 0.038653 | 0.038653 | 0.0 | 0.31 Comm | 0.01123 | 0.01123 | 0.01123 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0125 | | | 0.10 Nlocal: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9634 ave 9634 max 9634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214672 ave 214672 max 214672 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429344 ave 429344 max 429344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429344 Ave neighs/atom = 123.73 Neighbor list builds = 3 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 20.95 | 20.95 | 20.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -14670.969 0 -14670.969 -9517.7202 41252.613 96 0 -14671.464 0 -14671.464 -1912.2449 41066.341 Loop time of 0.600017 on 1 procs for 4 steps with 3470 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 = -14670.9694374 -14671.4598149 -14671.4636652 Force two-norm initial, final = 303.726 0.587028 Force max component initial, final = 225.987 0.160239 Final line search alpha, max atom move = 7.97888e-05 1.27853e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59775 | 0.59775 | 0.59775 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001859 | | | 0.31 Nlocal: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9619 ave 9619 max 9619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215354 ave 215354 max 215354 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430708 ave 430708 max 430708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430708 Ave neighs/atom = 124.123 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 = 13 32 3 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) = 19.82 | 19.82 | 19.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14671.464 0 -14671.464 -1912.2449 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3470 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 | | 9.537e-07 | | |100.00 Nlocal: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9634 ave 9634 max 9634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219333 ave 219333 max 219333 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438666 ave 438666 max 438666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438666 Ave neighs/atom = 126.417 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) = 19.82 | 19.82 | 19.82 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 -14671.464 -14671.464 43.50566 106.88598 8.8311957 -1912.2449 -1912.2449 -1.3070631 -5732.9984 -2.4293145 2.1958742 2067.6139 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3470 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 | | 9.537e-07 | | |100.00 Nlocal: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9634 ave 9634 max 9634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219333 ave 219333 max 219333 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438666 ave 438666 max 438666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438666 Ave neighs/atom = 126.417 Neighbor list builds = 0 Dangerous builds = 0 3470 -14671.4636652329 eV 2.19587422558158 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13