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 = 2.851 2.851 2.851 Created orthogonal box = (0 -49.3836 0) to (20.1596 49.3836 6.9835) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.83831 4.27967 4.65566 Created 601 atoms create_atoms CPU = 0.000351906 secs 601 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.83831 4.27967 4.65566 Created 601 atoms create_atoms CPU = 0.000257015 secs 601 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 = 7 33 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 6 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 ghost atom cutoff = 6 binsize = 3, bins = 7 33 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) = 12.45 | 12.45 | 12.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5055.8742 0 -5055.8742 13780.305 87 0 -5110.9267 0 -5110.9267 -574.41851 Loop time of 2.26996 on 1 procs for 87 steps with 1196 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 = -5055.87421672 -5110.9218286 -5110.92671141 Force two-norm initial, final = 81.7341 0.227197 Force max component initial, final = 18.3786 0.0463921 Final line search alpha, max atom move = 1 0.0463921 Iterations, force evaluations = 87 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2526 | 2.2526 | 2.2526 | 0.0 | 99.23 Neigh | 0.0074069 | 0.0074069 | 0.0074069 | 0.0 | 0.33 Comm | 0.0052338 | 0.0052338 | 0.0052338 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004732 | | | 0.21 Nlocal: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38609 ave 38609 max 38609 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77218 ave 77218 max 77218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77218 Ave neighs/atom = 64.5635 Neighbor list builds = 2 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) = 12.45 | 12.45 | 12.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -5110.9267 0 -5110.9267 -574.41851 13904.906 88 0 -5110.9309 0 -5110.9309 559.31064 13895.375 Loop time of 0.0456741 on 1 procs for 1 steps with 1196 atoms 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5110.92671141 -5110.92671141 -5110.93094086 Force two-norm initial, final = 16.4071 2.84295 Force max component initial, final = 14.8096 2.54648 Final line search alpha, max atom move = 6.75238e-05 0.000171948 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045288 | 0.045288 | 0.045288 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002909 | | | 0.64 Nlocal: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38563 ave 38563 max 38563 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77126 ave 77126 max 77126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77126 Ave neighs/atom = 64.4866 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 = 7 33 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) = 11.32 | 11.32 | 11.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5110.9309 0 -5110.9309 559.31064 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38567 ave 38567 max 38567 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77134 ave 77134 max 77134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77134 Ave neighs/atom = 64.4933 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) = 11.32 | 11.32 | 11.32 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 -5110.9309 -5110.9309 20.155155 98.767245 6.9802534 559.31064 559.31064 293.55128 1527.6877 -143.30704 2.243715 746.29099 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38567 ave 38567 max 38567 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77134 ave 77134 max 77134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77134 Ave neighs/atom = 64.4933 Neighbor list builds = 0 Dangerous builds = 0 1196 -5110.93094086142 eV 2.24371502095577 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02