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 -72.2662 0) to (41.7208 72.2662 6.24253) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.60429 5.75224 6.24253 Created 1609 atoms create_atoms CPU = 0.00101209 secs 1609 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.60429 5.75224 6.24253 Created 1609 atoms create_atoms CPU = 0.000905037 secs 1609 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 = 13 45 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 = 3194 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 = 13 45 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) = 18.13 | 18.13 | 18.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13201.83 0 -13201.83 8222.123 528 0 -13474.829 0 -13474.829 -10607.042 Loop time of 40.6988 on 1 procs for 528 steps with 3194 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 = -13201.830052 -13474.8180384 -13474.8290363 Force two-norm initial, final = 128.817 0.477174 Force max component initial, final = 32.9577 0.131741 Final line search alpha, max atom move = 0.727156 0.0957962 Iterations, force evaluations = 528 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.45 | 40.45 | 40.45 | 0.0 | 99.39 Neigh | 0.095989 | 0.095989 | 0.095989 | 0.0 | 0.24 Comm | 0.08481 | 0.08481 | 0.08481 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06748 | | | 0.17 Nlocal: 3194 ave 3194 max 3194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10805 ave 10805 max 10805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158933 ave 158933 max 158933 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 317866 ave 317866 max 317866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317866 Ave neighs/atom = 99.5197 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 : 528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 19.01 | 19.01 | 19.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 528 0 -13474.829 0 -13474.829 -10607.042 37642.509 542 0 -13479.895 0 -13479.895 -4206.6534 37495.936 Loop time of 0.712026 on 1 procs for 14 steps with 3194 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 = -13474.8290363 -13479.8949326 -13479.8954176 Force two-norm initial, final = 660.108 9.19642 Force max component initial, final = 606.079 6.75958 Final line search alpha, max atom move = 0.00203789 0.0137753 Iterations, force evaluations = 14 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70595 | 0.70595 | 0.70595 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004956 | | | 0.70 Nlocal: 3194 ave 3194 max 3194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10801 ave 10801 max 10801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158933 ave 158933 max 158933 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 317866 ave 317866 max 317866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317866 Ave neighs/atom = 99.5197 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 = 13 45 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) = 17.91 | 17.91 | 17.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13479.895 0 -13479.895 -4206.6534 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3194 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: 3194 ave 3194 max 3194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10797 ave 10797 max 10797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160333 ave 160333 max 160333 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320666 ave 320666 max 320666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320666 Ave neighs/atom = 100.396 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) = 17.91 | 17.91 | 17.91 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 -13479.895 -13479.895 41.191984 144.53232 6.2980561 -4206.6534 -4206.6534 285.17141 -13153.531 248.39987 2.2640509 6935.0581 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3194 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: 3194 ave 3194 max 3194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10797 ave 10797 max 10797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160333 ave 160333 max 160333 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320666 ave 320666 max 320666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320666 Ave neighs/atom = 100.396 Neighbor list builds = 0 Dangerous builds = 0 3194 -13479.8954176044 eV 2.26405093911872 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:41