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 -46.7185 0) to (26.9708 46.7185 6.24253) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.77946 5.56129 6.24253 Created 676 atoms create_atoms CPU = 0.000462055 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.77946 5.56129 6.24253 Created 676 atoms create_atoms CPU = 0.000315189 secs 676 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 = 9 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 22 atoms, new total = 1330 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 = 9 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) = 13.43 | 13.43 | 13.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5334.6241 0 -5334.6241 56723.685 365 0 -5583.5926 0 -5583.5926 -10517.045 Loop time of 11.9498 on 1 procs for 365 steps with 1330 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5334.624116 -5583.58740669 -5583.59262749 Force two-norm initial, final = 259.658 0.316619 Force max component initial, final = 52.8472 0.0859394 Final line search alpha, max atom move = 1 0.0859394 Iterations, force evaluations = 365 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.878 | 11.878 | 11.878 | 0.0 | 99.40 Neigh | 0.019628 | 0.019628 | 0.019628 | 0.0 | 0.16 Comm | 0.028602 | 0.028602 | 0.028602 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02327 | | | 0.19 Nlocal: 1330 ave 1330 max 1330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5619 ave 5619 max 5619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64130 ave 64130 max 64130 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128260 ave 128260 max 128260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128260 Ave neighs/atom = 96.4361 Neighbor list builds = 5 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 : 365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.6 | 13.6 | 13.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 365 0 -5583.5926 0 -5583.5926 -10517.045 15731.627 376 0 -5585.0202 0 -5585.0202 -6327.6977 15690.382 Loop time of 0.197558 on 1 procs for 11 steps with 1330 atoms 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5583.59262749 -5585.01881098 -5585.02024899 Force two-norm initial, final = 223.797 1.59653 Force max component initial, final = 198.974 0.418895 Final line search alpha, max atom move = 0.000199516 8.35764e-05 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19561 | 0.19561 | 0.19561 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001556 | | | 0.79 Nlocal: 1330 ave 1330 max 1330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5596 ave 5596 max 5596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64327 ave 64327 max 64327 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128654 ave 128654 max 128654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128654 Ave neighs/atom = 96.7323 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 = 9 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) = 12.48 | 12.48 | 12.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5585.0202 0 -5585.0202 -6327.6977 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1330 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: 1330 ave 1330 max 1330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5587 ave 5587 max 5587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64794 ave 64794 max 64794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129588 ave 129588 max 129588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129588 Ave neighs/atom = 97.4346 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) = 12.48 | 12.48 | 12.48 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 -5585.0202 -5585.0202 26.694756 93.436901 6.2905576 -6327.6977 -6327.6977 3.9785076 -18943.968 -43.103247 2.2964292 2734.1927 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1330 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: 1330 ave 1330 max 1330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5587 ave 5587 max 5587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64794 ave 64794 max 64794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129588 ave 129588 max 129588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129588 Ave neighs/atom = 97.4346 Neighbor list builds = 0 Dangerous builds = 0 1330 -5585.02024898509 eV 2.29642917997466 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12