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_KimJungLee_2009_FeTiC__SM_531038274471_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.86365 2.86365 2.86365 Created orthogonal box = (0 -49.6027 0) to (20.249 49.6027 7.01447) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.85977 4.29865 4.67631 Created 602 atoms create_atoms CPU = 0.000295162 secs 602 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.85977 4.29865 4.67631 Created 602 atoms create_atoms CPU = 0.000169992 secs 602 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 6 30 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 8 atoms, new total = 1196 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 6 30 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) = 13.55 | 13.55 | 13.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5013.5782 0 -5013.5782 23664.854 87 0 -5110.2962 0 -5110.2962 330.6761 Loop time of 6.65635 on 1 procs for 87 steps with 1196 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 = -5013.57824133 -5110.29273889 -5110.29622675 Force two-norm initial, final = 132.029 0.197021 Force max component initial, final = 36.5939 0.0463212 Final line search alpha, max atom move = 1 0.0463212 Iterations, force evaluations = 87 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6414 | 6.6414 | 6.6414 | 0.0 | 99.78 Neigh | 0.004878 | 0.004878 | 0.004878 | 0.0 | 0.07 Comm | 0.0053275 | 0.0053275 | 0.0053275 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00475 | | | 0.07 Nlocal: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5271 ave 5271 max 5271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66806 ave 66806 max 66806 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133612 ave 133612 max 133612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133612 Ave neighs/atom = 111.716 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 : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.56 | 13.56 | 13.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -5110.2962 0 -5110.2962 330.6761 14090.753 88 0 -5110.2994 0 -5110.2994 1303.4452 14082.778 Loop time of 0.128634 on 1 procs for 1 steps with 1196 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5110.29622675 -5110.29622675 -5110.29942034 Force two-norm initial, final = 14.3274 3.08108 Force max component initial, final = 13.5265 2.89263 Final line search alpha, max atom move = 7.39288e-05 0.000213849 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12828 | 0.12828 | 0.12828 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002661 | | | 0.21 Nlocal: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5544 ave 5544 max 5544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66858 ave 66858 max 66858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133716 ave 133716 max 133716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133716 Ave neighs/atom = 111.803 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 6 30 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) = 12.43 | 12.43 | 12.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5110.2994 0 -5110.2994 1303.4452 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1196 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 | | 1.192e-06 | | |100.00 Nlocal: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5544 ave 5544 max 5544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66860 ave 66860 max 66860 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133720 ave 133720 max 133720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133720 Ave neighs/atom = 111.806 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) = 12.43 | 12.43 | 12.43 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 -5110.2994 -5110.2994 20.246069 99.205326 7.0115274 1303.4452 1303.4452 329.04241 3699.8589 -118.56567 2.2708624 741.48204 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1196 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: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5544 ave 5544 max 5544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66860 ave 66860 max 66860 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133720 ave 133720 max 133720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133720 Ave neighs/atom = 111.806 Neighbor list builds = 0 Dangerous builds = 0 1196 -5110.29942033696 eV 2.270862412632 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07