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 -68.0062 0) to (34.0013 68.0062 3.60413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.96648 4.96648 3.60413 Created 714 atoms create_atoms CPU = 0.000375986 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.96648 4.96648 3.60413 Created 714 atoms create_atoms CPU = 0.000241995 secs 714 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 42 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 0 atoms, new total = 1428 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 42 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) = 13.5 | 13.5 | 13.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5735.9394 0 -5735.9394 76164.487 213 0 -5953.8288 0 -5953.8288 7744.4138 Loop time of 9.49184 on 1 procs for 213 steps with 1428 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 = -5735.93940167 -5953.82281368 -5953.82876469 Force two-norm initial, final = 208.225 0.330215 Force max component initial, final = 48.399 0.116378 Final line search alpha, max atom move = 1 0.116378 Iterations, force evaluations = 213 409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4401 | 9.4401 | 9.4401 | 0.0 | 99.45 Neigh | 0.014791 | 0.014791 | 0.014791 | 0.0 | 0.16 Comm | 0.023005 | 0.023005 | 0.023005 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01398 | | | 0.15 Nlocal: 1428 ave 1428 max 1428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65176 ave 65176 max 65176 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130352 ave 130352 max 130352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130352 Ave neighs/atom = 91.2829 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 : 213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.57 | 13.57 | 13.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 213 0 -5953.8288 0 -5953.8288 7744.4138 16667.631 280 0 -5992.9268 0 -5992.9268 -21797.204 16934.716 Loop time of 1.66947 on 1 procs for 67 steps with 1428 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 = -5953.82876469 -5992.92175045 -5992.92679579 Force two-norm initial, final = 964.22 19.5069 Force max component initial, final = 899.324 13.6226 Final line search alpha, max atom move = 0.000763527 0.0104013 Iterations, force evaluations = 67 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6492 | 1.6492 | 1.6492 | 0.0 | 98.79 Neigh | 0.0033689 | 0.0033689 | 0.0033689 | 0.0 | 0.20 Comm | 0.0036175 | 0.0036175 | 0.0036175 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01326 | | | 0.79 Nlocal: 1428 ave 1428 max 1428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7284 ave 7284 max 7284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66762 ave 66762 max 66762 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133524 ave 133524 max 133524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133524 Ave neighs/atom = 93.5042 Neighbor list builds = 1 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 42 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) = 12.47 | 12.47 | 12.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5992.9268 0 -5992.9268 -21797.204 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1428 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: 1428 ave 1428 max 1428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7312 ave 7312 max 7312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67044 ave 67044 max 67044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134088 ave 134088 max 134088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134088 Ave neighs/atom = 93.8992 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) = 12.47 | 12.47 | 12.47 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 -5992.9268 -5992.9268 32.590997 136.01234 3.8203397 -21797.204 -21797.204 -1235.3681 -62870.092 -1286.1527 2.3188007 505.64214 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1428 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: 1428 ave 1428 max 1428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7312 ave 7312 max 7312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67044 ave 67044 max 67044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134088 ave 134088 max 134088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134088 Ave neighs/atom = 93.8992 Neighbor list builds = 0 Dangerous builds = 0 1428 -5992.92679579095 eV 2.31880068478141 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11