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 -47.2713 0) to (33.4233 47.2713 5.09701) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.21829 6.04587 5.09701 Created 692 atoms create_atoms CPU = 0.000385046 secs 692 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.21829 6.04587 5.09701 Created 692 atoms create_atoms CPU = 0.000287056 secs 692 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 = 11 30 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 24 atoms, new total = 1360 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 = 11 30 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) = 13.39 | 13.39 | 13.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5612.0481 0 -5612.0481 3347.7609 764 0 -5747.9665 0 -5747.9665 -21308.891 Loop time of 24.6624 on 1 procs for 764 steps with 1360 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5612.04807166 -5747.96213831 -5747.96648475 Force two-norm initial, final = 66.2469 0.245228 Force max component initial, final = 22.5051 0.0560192 Final line search alpha, max atom move = 1 0.0560192 Iterations, force evaluations = 764 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.511 | 24.511 | 24.511 | 0.0 | 99.38 Neigh | 0.042228 | 0.042228 | 0.042228 | 0.0 | 0.17 Comm | 0.06335 | 0.06335 | 0.06335 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04619 | | | 0.19 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6277 ave 6277 max 6277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67264 ave 67264 max 67264 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134528 ave 134528 max 134528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134528 Ave neighs/atom = 98.9176 Neighbor list builds = 10 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 : 764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.59 | 13.59 | 13.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 764 0 -5747.9665 0 -5747.9665 -21308.891 16106.175 791 0 -5757.5651 0 -5757.5651 2352.8856 15845.451 Loop time of 0.435173 on 1 procs for 27 steps with 1360 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5747.96648475 -5757.56489967 -5757.5650613 Force two-norm initial, final = 688.154 1.99709 Force max component initial, final = 682.834 1.07909 Final line search alpha, max atom move = 0.000487369 0.000525914 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43018 | 0.43018 | 0.43018 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003975 | | | 0.91 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6278 ave 6278 max 6278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67338 ave 67338 max 67338 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134676 ave 134676 max 134676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134676 Ave neighs/atom = 99.0265 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 = 11 30 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) = 12.5 | 12.5 | 12.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5757.5651 0 -5757.5651 2352.8856 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1360 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 | | 1.907e-06 | | |100.00 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6394 ave 6394 max 6394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68889 ave 68889 max 68889 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137778 ave 137778 max 137778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137778 Ave neighs/atom = 101.307 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) = 12.5 | 12.5 | 12.5 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 -5757.5651 -5757.5651 33.759901 94.542617 4.9645034 2352.8856 2352.8856 -110.20831 7253.4191 -84.553922 2.3327469 5045.0484 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1360 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: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6394 ave 6394 max 6394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68889 ave 68889 max 68889 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137778 ave 137778 max 137778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137778 Ave neighs/atom = 101.307 Neighbor list builds = 0 Dangerous builds = 0 1360 -5757.56506130278 eV 2.33274693502751 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:25