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 -63.669 0) to (36.7572 63.669 6.24291) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65496 5.71356 6.24291 Created 1252 atoms create_atoms CPU = 0.000521898 secs 1252 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65496 5.71356 6.24291 Created 1252 atoms create_atoms CPU = 0.000446796 secs 1252 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 = 13 43 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 32 atoms, new total = 2472 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 = 13 43 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) = 15.53 | 15.53 | 15.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10427.587 0 -10427.587 -2930.0597 173 0 -10474.482 0 -10474.482 -13552.306 Loop time of 10.9445 on 1 procs for 173 steps with 2472 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 = -10427.5869611 -10474.4720698 -10474.4817383 Force two-norm initial, final = 27 0.326574 Force max component initial, final = 6.0435 0.0466432 Final line search alpha, max atom move = 1 0.0466432 Iterations, force evaluations = 173 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.893 | 10.893 | 10.893 | 0.0 | 99.53 Neigh | 0.017247 | 0.017247 | 0.017247 | 0.0 | 0.16 Comm | 0.016884 | 0.016884 | 0.016884 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01753 | | | 0.16 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93940 ave 93940 max 93940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187880 ave 187880 max 187880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187880 Ave neighs/atom = 76.0032 Neighbor list builds = 4 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 : 173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.53 | 15.53 | 15.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 173 0 -10474.482 0 -10474.482 -13552.306 29220.504 184 0 -10476.612 0 -10476.612 951.01869 28952.088 Loop time of 0.405287 on 1 procs for 11 steps with 2472 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10474.4817383 -10476.6114453 -10476.6115832 Force two-norm initial, final = 455.392 0.885093 Force max component initial, final = 430.719 0.434436 Final line search alpha, max atom move = 0.000463122 0.000201197 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40224 | 0.40224 | 0.40224 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002499 | | | 0.62 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8071 ave 8071 max 8071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93400 ave 93400 max 93400 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186800 ave 186800 max 186800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186800 Ave neighs/atom = 75.5663 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 = 13 43 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) = 14.4 | 14.4 | 14.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10476.612 0 -10476.612 951.01869 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8090 ave 8090 max 8090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93512 ave 93512 max 93512 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187024 ave 187024 max 187024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187024 Ave neighs/atom = 75.657 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) = 14.4 | 14.4 | 14.4 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 -10476.612 -10476.612 36.38674 127.33801 6.2485419 951.01869 951.01869 23.79889 2812.3248 16.932359 2.2432703 1673.5486 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8090 ave 8090 max 8090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93512 ave 93512 max 93512 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187024 ave 187024 max 187024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187024 Ave neighs/atom = 75.657 Neighbor list builds = 0 Dangerous builds = 0 2472 -10476.6115832175 eV 2.24327031562792 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11