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 -36.0449 0) to (5.09701 36.0449 5.09701) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09701 3.60413 5.09701 Created 84 atoms create_atoms CPU = 0.00018692 secs 84 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09701 3.60413 5.09701 Created 84 atoms create_atoms CPU = 2.59876e-05 secs 84 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 = 2 23 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 8 atoms, new total = 160 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 = 2 23 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) = 10.52 | 10.52 | 10.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -667.68202 0 -667.68202 -156.86099 1 0 -667.68227 0 -667.68227 -157.4948 Loop time of 0.0106778 on 1 procs for 1 steps with 160 atoms 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -667.68201592 -667.68201592 -667.682265968 Force two-norm initial, final = 0.0773214 0.0246294 Force max component initial, final = 0.0272991 0.00862049 Final line search alpha, max atom move = 1 0.00862049 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010564 | 0.010564 | 0.010564 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.007e-05 | | | 0.47 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6880 ave 6880 max 6880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13760 ave 13760 max 13760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13760 Ave neighs/atom = 86 Neighbor list builds = 0 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -667.68227 0 -667.68227 -157.4948 1872.8555 2 0 -667.68228 0 -667.68228 16.802542 1872.6487 Loop time of 0.010061 on 1 procs for 1 steps with 160 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -667.682265968 -667.682265968 -667.682276936 Force two-norm initial, final = 0.278493 0.0246126 Force max component initial, final = 0.196153 0.00860872 Final line search alpha, max atom move = 0.00509807 4.38879e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0098922 | 0.0098922 | 0.0098922 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001209 | | | 1.20 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6880 ave 6880 max 6880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13760 ave 13760 max 13760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13760 Ave neighs/atom = 86 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 = 2 23 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) = 9.396 | 9.396 | 9.396 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -667.68228 0 -667.68228 16.802542 Loop time of 2.14577e-06 on 1 procs for 0 steps with 160 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 | | 2.146e-06 | | |100.00 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6880 ave 6880 max 6880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13760 ave 13760 max 13760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13760 Ave neighs/atom = 86 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) = 9.396 | 9.396 | 9.396 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 -667.68228 -667.68228 5.0967262 72.089781 5.0967262 16.802542 16.802542 0.54064929 49.326327 0.54064929 2.5483631 0.00019445031 Loop time of 9.53674e-07 on 1 procs for 0 steps with 160 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: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6880 ave 6880 max 6880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13760 ave 13760 max 13760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13760 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 160 -667.682276936187 eV 2.54836309146887 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00