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_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60434 3.60434 3.60434 Created orthogonal box = (0 -42.0371 0) to (14.8611 42.0371 5.09731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.11927 6.1814 5.09731 Created 274 atoms create_atoms CPU = 0.000339031 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.11927 6.1814 5.09731 Created 274 atoms create_atoms CPU = 0.00019598 secs 274 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 ghost atom cutoff = 6 binsize = 3, bins = 5 29 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 12 atoms, new total = 536 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 ghost atom cutoff = 6 binsize = 3, bins = 5 29 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) = 11.17 | 11.17 | 11.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2258.2227 0 -2258.2227 -6882.4225 630 0 -2280.7403 0 -2280.7403 -31490.788 Loop time of 9.3345 on 1 procs for 630 steps with 536 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 = -2258.22271974 -2280.73838088 -2280.74027749 Force two-norm initial, final = 6.76827 0.124848 Force max component initial, final = 1.71831 0.0266787 Final line search alpha, max atom move = 1 0.0266787 Iterations, force evaluations = 630 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2593 | 9.2593 | 9.2593 | 0.0 | 99.19 Neigh | 0.024822 | 0.024822 | 0.024822 | 0.0 | 0.27 Comm | 0.030735 | 0.030735 | 0.030735 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0197 | | | 0.21 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3202 ave 3202 max 3202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17568 ave 17568 max 17568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35136 ave 35136 max 35136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35136 Ave neighs/atom = 65.5522 Neighbor list builds = 17 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 : 630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.18 | 11.18 | 11.18 Mbytes Step Temp E_pair E_mol TotEng Press Volume 630 0 -2280.7403 0 -2280.7403 -31490.788 6368.7568 660 0 -2285.0969 0 -2285.0969 -8645.8568 6273.144 Loop time of 0.269529 on 1 procs for 30 steps with 536 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2280.74027749 -2285.09669787 -2285.0968518 Force two-norm initial, final = 275.521 1.06878 Force max component initial, final = 272.99 0.622387 Final line search alpha, max atom move = 0.0015657 0.00097447 Iterations, force evaluations = 30 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26601 | 0.26601 | 0.26601 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002745 | | | 1.02 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3196 ave 3196 max 3196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17564 ave 17564 max 17564 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35128 ave 35128 max 35128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35128 Ave neighs/atom = 65.5373 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 ghost atom cutoff = 6 binsize = 3, bins = 6 29 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) = 10.05 | 10.05 | 10.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2285.0969 0 -2285.0969 -8645.8568 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3249 ave 3249 max 3249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17626 ave 17626 max 17626 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35252 ave 35252 max 35252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35252 Ave neighs/atom = 65.7687 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) = 10.05 | 10.05 | 10.05 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 -2285.0969 -2285.0969 15.071821 84.074223 4.9505866 -8645.8568 -8645.8568 -161.21321 -25876.069 99.712017 2.336973 1036.3457 Loop time of 1.90735e-06 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3249 ave 3249 max 3249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17626 ave 17626 max 17626 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35252 ave 35252 max 35252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35252 Ave neighs/atom = 65.7687 Neighbor list builds = 0 Dangerous builds = 0 536 -2285.09685180364 eV 2.33697295162299 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09