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 -66.4605 0) to (33.2284 66.4605 3.60413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.08199 5.08199 3.60413 Created 682 atoms create_atoms CPU = 0.000257969 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.08199 5.08199 3.60413 Created 682 atoms create_atoms CPU = 0.000140905 secs 682 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 41 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 6 atoms, new total = 1358 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 41 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) = 13.34 | 13.34 | 13.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5535.6851 0 -5535.6851 45204.98 118 0 -5667.907 0 -5667.907 -1469.7868 Loop time of 4.64945 on 1 procs for 118 steps with 1358 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 = -5535.68509971 -5667.90135353 -5667.90696919 Force two-norm initial, final = 113.017 0.365381 Force max component initial, final = 31.5217 0.205742 Final line search alpha, max atom move = 1 0.205742 Iterations, force evaluations = 118 205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6166 | 4.6166 | 4.6166 | 0.0 | 99.29 Neigh | 0.013545 | 0.013545 | 0.013545 | 0.0 | 0.29 Comm | 0.012001 | 0.012001 | 0.012001 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007318 | | | 0.16 Nlocal: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8992 ave 8992 max 8992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61059 ave 61059 max 61059 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122118 ave 122118 max 122118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122118 Ave neighs/atom = 89.9249 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 : 118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.39 | 13.39 | 13.39 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118 0 -5667.907 0 -5667.907 -1469.7868 15918.543 193 0 -5703.1231 0 -5703.1231 -23927.918 16108.5 Loop time of 1.81276 on 1 procs for 75 steps with 1358 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5667.90696919 -5703.11859723 -5703.12310403 Force two-norm initial, final = 722.002 7.12095 Force max component initial, final = 621.994 3.41455 Final line search alpha, max atom move = 0.000145558 0.000497014 Iterations, force evaluations = 75 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7914 | 1.7914 | 1.7914 | 0.0 | 98.82 Neigh | 0.0030761 | 0.0030761 | 0.0030761 | 0.0 | 0.17 Comm | 0.0039663 | 0.0039663 | 0.0039663 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0143 | | | 0.79 Nlocal: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62182 ave 62182 max 62182 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124364 ave 124364 max 124364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124364 Ave neighs/atom = 91.5788 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 = 10 41 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) = 12.31 | 12.31 | 12.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5703.1231 0 -5703.1231 -23927.918 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1358 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: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63606 ave 63606 max 63606 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127212 ave 127212 max 127212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127212 Ave neighs/atom = 93.676 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) = 12.31 | 12.31 | 12.31 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 -5703.1231 -5703.1231 31.75825 132.92091 3.8159726 -23927.918 -23927.918 217.80715 -71641.982 -359.57871 2.3509793 374.36497 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1358 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: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63606 ave 63606 max 63606 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127212 ave 127212 max 127212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127212 Ave neighs/atom = 93.676 Neighbor list builds = 0 Dangerous builds = 0 1358 -5703.12310403191 eV 2.35097929360769 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06