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 -43.7013 0) to (35.6791 43.7013 8.82828) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09701 5.05348 5.88552 Created 1184 atoms create_atoms CPU = 0.000476122 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09701 5.05348 5.88552 Created 1184 atoms create_atoms CPU = 0.000372171 secs 1184 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 27 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 48 atoms, new total = 2320 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 27 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) = 15.58 | 15.58 | 15.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9563.0303 0 -9563.0303 3910.4685 129 0 -9719.7574 0 -9719.7574 -13504.387 Loop time of 7.92063 on 1 procs for 129 steps with 2320 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 = -9563.03028171 -9719.74825157 -9719.75742215 Force two-norm initial, final = 71.5236 0.628896 Force max component initial, final = 11.9951 0.105904 Final line search alpha, max atom move = 1 0.105904 Iterations, force evaluations = 129 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8895 | 7.8895 | 7.8895 | 0.0 | 99.61 Neigh | 0.0081429 | 0.0081429 | 0.0081429 | 0.0 | 0.10 Comm | 0.010778 | 0.010778 | 0.010778 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01219 | | | 0.15 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6558 ave 6558 max 6558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101000 ave 101000 max 101000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 202000 ave 202000 max 202000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202000 Ave neighs/atom = 87.069 Neighbor list builds = 1 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 : 129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.75 | 15.75 | 15.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129 0 -9719.7574 0 -9719.7574 -13504.387 27530.494 137 0 -9720.8894 0 -9720.8894 -2483.4776 27347.061 Loop time of 0.342536 on 1 procs for 8 steps with 2320 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9719.75742215 -9720.88920361 -9720.88942031 Force two-norm initial, final = 344.112 1.54727 Force max component initial, final = 327.115 0.386999 Final line search alpha, max atom move = 0.000235931 9.1305e-05 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34016 | 0.34016 | 0.34016 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001949 | | | 0.57 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6716 ave 6716 max 6716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106824 ave 106824 max 106824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213648 ave 213648 max 213648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213648 Ave neighs/atom = 92.0897 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 27 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) = 14.64 | 14.64 | 14.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9720.8894 0 -9720.8894 -2483.4776 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6736 ave 6736 max 6736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107128 ave 107128 max 107128 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214256 ave 214256 max 214256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214256 Ave neighs/atom = 92.3517 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) = 14.64 | 14.64 | 14.64 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 -9720.8894 -9720.8894 35.432516 87.402684 8.8304717 -2483.4776 -2483.4776 -15.492351 -7412.2618 -22.67869 2.2040445 9902.6577 Loop time of 3.31402e-05 on 1 procs for 0 steps with 2320 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 | | 3.314e-05 | | |100.00 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6736 ave 6736 max 6736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107128 ave 107128 max 107128 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214256 ave 214256 max 214256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214256 Ave neighs/atom = 92.3517 Neighbor list builds = 0 Dangerous builds = 0 2320 -9720.88942031211 eV 2.20404450594193 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08