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_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60413 3.60413 3.60413 Created orthogonal box = (0 -45.8767 0) to (32.4372 45.8767 5.09701) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.00688 6.22968 5.09701 Created 650 atoms create_atoms CPU = 0.000507832 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.00688 6.22968 5.09701 Created 650 atoms create_atoms CPU = 0.00037694 secs 650 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 29 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 14 atoms, new total = 1286 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 29 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) = 13.21 | 13.21 | 13.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5284.6235 0 -5284.6235 20848.678 381 0 -5415.869 0 -5415.869 -12221.128 Loop time of 13.0997 on 1 procs for 381 steps with 1286 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 = -5284.62351237 -5415.86361516 -5415.8689572 Force two-norm initial, final = 141.473 0.279963 Force max component initial, final = 47.8134 0.0653646 Final line search alpha, max atom move = 1 0.0653646 Iterations, force evaluations = 381 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.008 | 13.008 | 13.008 | 0.0 | 99.30 Neigh | 0.036515 | 0.036515 | 0.036515 | 0.0 | 0.28 Comm | 0.032464 | 0.032464 | 0.032464 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02251 | | | 0.17 Nlocal: 1286 ave 1286 max 1286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6065 ave 6065 max 6065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61172 ave 61172 max 61172 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122344 ave 122344 max 122344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122344 Ave neighs/atom = 95.1353 Neighbor list builds = 8 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 : 381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.34 | 13.34 | 13.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 381 0 -5415.869 0 -5415.869 -12221.128 15169.805 385 0 -5416.0508 0 -5416.0508 -5982.7965 15111.017 Loop time of 0.085582 on 1 procs for 4 steps with 1286 atoms 105.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5415.8689572 -5416.04552249 -5416.05078734 Force two-norm initial, final = 107.214 0.691317 Force max component initial, final = 97.3364 0.439292 Final line search alpha, max atom move = 0.000100902 4.43255e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084786 | 0.084786 | 0.084786 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005836 | | | 0.68 Nlocal: 1286 ave 1286 max 1286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6061 ave 6061 max 6061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61228 ave 61228 max 61228 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122456 ave 122456 max 122456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122456 Ave neighs/atom = 95.2224 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 29 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) = 12.22 | 12.22 | 12.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5416.0508 0 -5416.0508 -5982.7965 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1286 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: 1286 ave 1286 max 1286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61472 ave 61472 max 61472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122944 ave 122944 max 122944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122944 Ave neighs/atom = 95.6019 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) = 12.22 | 12.22 | 12.22 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 -5416.0508 -5416.0508 32.426716 91.753346 5.07889 -5982.7965 -5982.7965 -46.561833 -17858.248 -43.579772 2.3524598 3477.4942 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1286 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 | | 2.146e-06 | | |100.00 Nlocal: 1286 ave 1286 max 1286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61472 ave 61472 max 61472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122944 ave 122944 max 122944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122944 Ave neighs/atom = 95.6019 Neighbor list builds = 0 Dangerous builds = 0 1286 -5416.0507873429 eV 2.35245982752591 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13